Professional Documents
Culture Documents
Sincerely yours,
Professor Jyh-Chiang Jiang, NTUST
Dr. Jer-Lai Kuo, IAMS, Academia Sinica
Organizers
The main committees are from nearby institutes: National Taiwan University of
Science and Technology (NTUST), National Taiwan University (NTU), National
Taiwan Normal University (NTNU), and Institutes of Atomic and Molecular Sciences,
Academia Sinica (IAMS, AS). Participants are also welcome to visit our campuses
and also academic groups within.
Local Organizing Committee
Gour Prasad Das (Indian Association for the Cultivation of Science, India)
Schedule
REGISTRATION
08:45~09:00
09:00~09:45
09:45~10:00
10:00~12:00
COFFEE BREAK
Section 1A
Section 1B
Section 1C
Rauzah Hashim,
Vladimir Belosludov,
Makusu Tsutsui,
Toshiaki Iitaka,
Yu-Hui Tang,
Ming-Hsien Lee,
Chin-Lung Kuo,
Chao-Cheng Kaun,
Lam K. Huynh
Ying Chen
Ilias Amanatidis
12:00~13:30
13:30~15:00
LUNCH
Section 2A
Section 2B
Section 2C
Guang-Yu Guo,
Xin-Gao Gong,
Jisoon Ihm,
Yu-Chang Chen,
Yu-Tai Tao
Balazs Hetnyi
Patrick Sit
15:00~15:30
15:30~16:30
COFFEE BREAK
Section 3A
Section 3B
Section 3C
Hockseng Nguan,
Hirobumi Mineo,
Tzu-Jen Lin,
Yun-Wen Chen,
Yu-Lin Yeh,
Arkapol Saengdeejing
Santhanamoorthi Nachimuthu
16:30~17:00
17:00~18:30
COFFEE BREAK
Section PA
Section PB
POSTER FLASH
POSTER FLASH
TALKS
TALKS
18:30~19:00
Dinner/Poster Prepare
19:00~20:00
POSTER SESSION
REGISTRATION
PLENARY 2: Peijun Hu
09:45~10:00
10:00~12:00
COFFEE BREAK
Section 4A
Section 4B
Section 4C
Shang-Bin Liu,
Qiang Sun,
Duc Nguyen-Manhm
Aloysius Soon,
Hongming Weng,
Kwang-Ryeol Lee,
Shawn D. Lin,
Hiroshi Mizuseki,
Hsin-Tsung Chen
Hung-Chung Hsueh
Koji Akai
12:00~13:30
13:30~15:00
LUNCH
Section 5A
Section 5B
Section 5C
Satoshi Watanabe,
Qian Wang,
Vijay Kumar,
Jian-Tao Wang,
Su Ying Quek,
Gang Lu,
Chih-Kai Yang
Kahyun Hur
15:00~15:30
15:30~17:40
COFFEE BREAK
Section 6A
Section 6B
Section 6C
Toyoko Imae,
Swapan K. Ghosh,
Manoj Harbola,
Seungwu Han,
Jeng-Da Chai,
Wei-Hung Chiang,
Jiraroj T-Thienprasert,
Ryoji Sahara,
Shi-Hsin Lin,
Katsumi Hagita,
Miao Miao Wu
Sirichok Jungthawan
Chih-Kai Lin
Cheng-chau Chiu
17:40~18:30
Goto Banquet
BANQUET
REGISTRATION
PLENARY 3: Puru Jena
09:45~10:00
10:00~11:30
11:40~12:30
COFFEE BREAK
Section 7A
Section 7B
Section 7C
Khian-Hooi Chew,
Zhifeng Liu,
Yansun Yao,
Kaito Takahashi
Yasuhiro Senda
Jyh-Shing Lin
Oral Presentation
2015 6/16 Tuesday
PLENARY 1, IB 101
John S. Tse
09:00~09:45
Page 20
Rauzah Hashim
10:00~10:30
Page 24
Structural and Dynamical Properties of Anhydrous Bilayers from Sugar Based Lipids:
An Atomistic Simulation Study
Vannajan Sanghiran Lee
10:30~11:00
Page 25
11:00~11:30
Page 26
Lone Pair Electrons and Second Harmonic Generation in Oxide Crystals: A DFT
Study
Lam K. Huynh
11:30~12:00
Page 27
Vladimir Belosludov
10:00~10:30
Theoretical Study of the Boson Peak Origin in the Low Density Amorphous Ice
Toshiaki Iitaka
10:30~11:00
Page 30
11:30~12:00
Page 29
11:00~11:30
Page 28
Page 31
(Chair:Yu-Chang Chen)
Makusu Tsutsui
Page 32
Page 33
Page 34
Page 35
13:30~14:00
Page 36
14:00~14:30
Page 37
14:30~15:00
Page 38
Guang-Yu Guo
13:30~14:00
14:00~14:30
14:30~15:00
14:00~14:30
Page 40
Page 41
Page 39
(Chair:Duc Nguyen-Manhm)
Xin-Gao Gong
Page 42
Page 43
14:30~15:00
Patrick Sit
Page 44
First Principles Study of Redox Reactions for Energy Storage and Conversion
Hockseng Nguan
15:30~15:50
Page 45
Dynamics and Anomalous diffusions in the liquid crystals inverse hexagonal phase: a
molecular dynamics simulation study
Yun-Wen Chen
15:50~16:10
Page 46
16:10~16:30
Page 47
Hirobumi Mineo
15:30~15:50
15:50~16:10
Page 48
Page 49
16:10~16:30
Page 50
Tzu-Jen Lin
Page 51
15:50~16:10
Page 52
16:10~16:30
Flash Talks
17:00~18:30
18:30~20:00
Page 53
Section PA at IB 201;
Section PB at IB 202
12F
Peijun Hu
09:00~09:45
Page 21
Shang-Bin Liu
10:00~10:30
Page 54
31
A Novel Acidity Scale for Acidic Catalysts Based on P NMR Chemical Shifts of
Phosphine Oxide Probe Molecules
Aloysius Soon
10:30~11:00
Page 55
11:00~11:30
Page 56
11:30~12:00
Page 57
Qiang Sun
10:00~10:30
Page 58
10:30~11:00
Page 59
11:00~11:30
11:30~12:00
Page 60
Page 61
Duc Nguyen-Manhm
10:00~10:30
Page 62
Kwang-Ryeol Lee
10:30~11:00
Page 63
11:00~11:30
Page 64
11:30~12:00
Page 65
Satoshi Watanabe
13:30~14:00
Page 66
14:00~14:30
Page 67
14:30~15:00
Page 68
Qian Wang
13:30~14:00
Page 69
14:00~14:30
Page 70
14:30~15:00
Page 71
Vijay Kumar
13:30~14:00
14:00~14:30
Page 73
14:30~15:00
Page 72
Page 74
10
Toyoko Imae
15:30~16:00
Page 75
16:00~16:30
Page 76
16:30~17:00
Page 77
Page 78
17:00~17:20
Activation and Tuning of Two-dimensional Materials for Hydrogen Evolution Reaction
Sirichok Jungthawan
17:20~17:40
Page 79
Swapan K. Ghosh
15:30~16:00
Page 80
16:00~16:30
Page 81
16:30~17:00
Page 82
17:00~17:20
Page 83
Study of phonon DOS of Carbon crystals from nested K4 lattice to BC-8 structure
Chih-Kai Lin
17:20~17:40
Page 84
(Vladimir Belosludov)
Manoj Harbola
Page 85
Page 86
11
Ryoji Sahara
16:30~17:00
Page 87
17:00~17:20
Page 88
17:20~17:40
Page 89
Puru Jena
09:00~09:45
10:00~10:30
Page 90
10:30~11:00
11:00~11:30
Page 91
Page 92
Khian-Hooi Chew
11:00~11:30
Page 93
10:30~11:00
Page 22
Page 94
Page 95
12
Page 96
10:30~11:00
Page 97
11:00~11:30
Page 98
Page 99
Theoretical Study on Task Specific Ionic Liquid for Metal Extraction from
Garbage Caused by Tsunami
13
Poster Presentation
Rujun Song
01
02
03
08
10
Jeongwoon Hwang
13
14
Page 108
Sp2-dominant amorphous carbon film for durable silicon anodes for lithium-ion batteries
Page 109
Page 110
Page 111
Theoretical Insights into the Effect of Water on the Oxidative Decomposition of Propylene
Carbonate in Lithium Ion Batteries
Ting Yi Wei
12
Page 107
Lithiation Mechanism and Origin of Enhanced Lithium Storage Capacity for Functionalized
Graphene Nanoribbons : A First-Principles Study
11
Page 106
Tun Sriana
09
Page 105
07
Page 104
Meng-Han Li
06
Page 103
05
Page 102
Syafie Mahmood
04
Page 101
Page 112
Page 113
Page 114
14
15
16
19
Woosun Jang
23
25
Liang-Chun Lin
Page 124
Page 125
Hydration and Thermal effects on Structure and Dynamic Properties of Mono- and Guerbet
Branched-chain -D-Maltosides: An Atomistic Simulation Study
I-Shou Huang
28
Page 123
27
Page 122
An Ontological Account on the Spectral Signatures of an Ionic Hydrogen Bond in Some Zundel
Type Structures
Ianatul Khoiroh
26
Page 121
Anharmonicity Calculation of O-H Stretching Motion in Small Methanol Clusters along Normal
Coordinates
Kirill V. Gets
24
Page 120
Structural and Bonding Properties of AuSin- (n=4-12) and AuGen- (n=2-12) Clusters:
Photoelectron Spectroscopy and Density-Functional Calculations
22
Page 119
Hsiao-Han Chuang
21
Page 118
Hong-Guang Xu
20
Page 117
Effects of different adsorption modes of sensitizers on TiO2 on the dye loading, absorption
spectra and electron injection properties in dye-sensitized solar cells: A DFT/TD-DFT study
Wan-Rou Tong
18
Page 116
17
Page 115
Page 128
15
29
Page 129
High Speed Molecular Dynamics Simulations in Designing Ankyrin that Interact with E protein
of Dengue Virus II
Vertika Gautam
30
Page 130
31
Page 131
Searching for GSK3b Kinase Inhibitros: Molecular Docking, Molecular dynamics Simulation,
and Kinase Assay
Yin Cheng Chen
32
33
Page 132
Page 133
34
Page 134
III
-L] System (L =
H/Me)
Chen-Hao Yeh
35
36
38
39
41
42
Duc-Long Nguyen
Page 138
Page 139
Page 141
Page 142
43
Page 137
First Principles Study of the Doping Effect on Graphene from the Sn impurities in the SiO2
Substrates
Yi En Liu
40
Page 136
37
Page 135
Page 143
Density Function Theory Used to Investigate the Adsorption and Charge Transfer in the
Tri-iodine-Pt(111) Slab Surfaces Interaction
16
44
Kai-Hao Tsau
45
51
53
Chia Ni Li
56
57
58
Page 152
Page 153
Influence of non-local van der Waals corrections on the bulk and surface properties of pristine
metals
Batjargal Sainbileg
55
Page 151
Ji-Hwan Lee
54
Page 150
Jaehyun Bae
52
Page 148
Combined Experiment and DFT Investigations of FePt Nanodentrites with High-index Facets
as Active Electrocatalysts for Oxygen Reduction Reaction
Shiuan-Yau Wu
50
Page 148
Methane and Ethane Oxidative Dehydrogenation Mechanism on MoO3 and Transition Metal
Doped MoO3 Surfaces
Hung Lung Chou
49
Page 147
48
Page 146
47
Page 145
46
Page 144
Page 155
Page 156
Page 157
Page 158
17
59
60
61
62
63
Kittiphong Amnuyswat
Page 159
Page 160
Page 161
Page 162
Page 163
18
PLENARY PRESENTATIONS
19
20
21
22
ORAL PRESENTATIONS
23
24
Computer simulations are used to rationalize and guide experiments for novel protein
with improved binding affinity at an atomic level. Molecular docking, molecular
dynamics simulation (MD) coupled with molecular mechanics generalized Born
surface area (MM-GBSA)/molecular mechanics PoissonBoltzmann surface area
(MM-PBSA) and computational alanine scanning have been applied to analyze the
binding interaction. A speedaccuracy trade-off protocol for protein mutation and
docking in designing the protein with improved binding activity toward the protein
target has been developed.
Our novel designed protein inhibitors system e.g. antibody [1, 2] and ankyrin
targeting HIV-1 capsid [3] will be discussed. As a result, the importance of the
residues which highly affect by alanine scanning of scFv anti-p17 and the key
interaction residues from pairwise decomposition energy calculation were identified.
MET100, LYS101, ASN169, HIS228, and LEU229, play a crucial role in the binding
affinities with the HIV-1 p17 variants. With the guide from both methods, the novel
scFv M100G has been designed and confirmed by peptide ELISA results of their
activities with more viral strain. The electrostatic contributions have been a major part
in the antibody design while other parameters such as vdW, PB , and GB did
not show much variation. Another approach for inhibiting HIV infection using the
Designed Ankyrin Repeat Protein (DARPin) technology by interrupting the protein
assembly process has been investigated. Similarly, free energy of binding and its
decomposition per residue will be clarified to identify crucial residues involved in
improvement of target protein binding of the designed ankyrin.
[1] P. Tue-nguen, K. Kodchakorn, P. Nimmanpipug, N. Lawan, S. Nangola, C
Tayapiwatana, N.A. Rahman, S.M. Zain, and V. S. Lee, BioMed. Res. Int. 2013, 713585713597.
[2] V.S. Lee, P. Tue-ngeun, S. Nangola, K. Kitidee, J. Jitonnom, P. Nimmanpipug, S.
Jiranusornkul, and C. Tayapiwatana,. Mol. Imm. 2010, 47, 982-900.
[3] W. Praditwongwan, P. Chuankhayan, S. Saoin, T. Wisitponchai, V.S. Lee, S. Nangola,
S.S. Hong, P. Minard, P. Boulanger, C-J. Chen, and C. Tayapiwatana, J. Comput. Aided.
Mol. Des. 2014, 28:869884.
Contact: vannajan@gmail.com
25
Oxides have been the most important crystalline materials used for second harmonic
generation (SHG), where frequency conversion take place when input laser beam
induced a double frequency output photon in nonlinear optical (NLO) materials. In
this talk, we report a detailed first-principles mechanism study on the SHG effect in
oxides. Density functional theory based planewave pseudopotential method geared
for optical properties calculation is used in the present study, and sum over states
style formalism derived from length gauge perturbation theory is used to calculate the
SHG nonlinear optical property. We proposed a band-resolved scheme to analyse
contribution of SHG band-by-band, based on which what we defined as SHG density
can be visualised in real space, showing location in crystal where SHG effect are
strongest. With this method, the "hot spots" of electronic subsystem which contribute
most to SHG can be identified for further consideration of material design. The
results of oxide SHG density indicates lone pair electrons on oxygen atoms play very
important role. With a criterion we developed to visualise lone pair electron
distribution in crystal in real space, and by comparing SHG density and lone pair
density, we computationally proved that this is indeed the case.
Contact: mhslee@mail.tku.edu.tw
26
Molecular Science and Nano-Materials Laboratory, Institute for Computational Science and
Technology, Quang Trung Software Park, Dist. 12, Ho Chi Minh City, Vietnam.
2
Center for Interdisciplinary Molecular Science, Department of Applied Chemistry, National Chiao
Tung University, Hsinchu 300, Taiwan.
3
International University, VNU-HCMC
All possible adsorption configurations of H and SiH X (x=1-4) on clean and H-covered Si(100)
surfaces are determined by using spin-polarized DFT calculations. The results show that, on the clean
surface, the gas-phase hydrogen atom and SiH 3 radicals effectively adsorb on the top sites, while SiH
and SiH 2 prefer the bridge sites of the first layer. Another possibility for SiH is to reside on the hollow
sites with a triple-bond configuration. For partially H-coverd Si(100) surface, the mechanism is
similar but with higher adsorption energies in most cases. This suggests that the surface species
become more stable in the presence of surface hydrogens. The minimum energy paths (MEPs) for the
adsorption/migration and reactions of H/SiH X species on the surfaces are explored using the climbing
image-nudged elastic band (CI-NEB) method. The competitive surface processes for Si thin-film
formation from SiH X precursors are also predicted. The study reveals that the migrations of hydrogen
adatoms are unimportant with respect to leaving open surface sites because of their excessively high
barriers. Alternatively, the abstractions of hydrogen adatoms by H/SiH X radicals are more
energetically favorable. Similarly, the removals of hydrogen atoms from adsorbed SiH X , essential
steps for forming Si layers, are dominated by the abstractions rather than decomposition processes.
The kinetic analysis, using our home-made SurfKin code [1], is also carried out for such processes at
real plasma-enhanced deposition temperatures, i.e., in a range of 300-600 K. Accordingly, the
following competitive channels are considered, namely, abstraction of surface hydrogens against
hydrogen migrations, and hydrogen abstractions from adsorbed species against hydrogen
decompositions. It is concluded that the abstraction channels play an important role in the formation
of sillicon thin films.
[1] Le, T. N., Liu, B. & Huynh, L. K., J. Comput. Chem. 35, 1890-1899, doi:10.1002/jcc.23704 (2014).
Contact: lamhuynh.us@gmail.com
27
Contact: bel@niic.nsc.ru
28
http://www.iitaka.org/index_e.html
29
Contact: chinlung@ntu.edu.tw
30
Si-steel, a binary alloy with dilute Si in Fe-bcc, has a variety of applications due to its
excellent magnetic and mechanical properties. Some drastic change in mechanical
properties as Si concentration increasing to 9-10at.% has been intriguing since a long
time ago. To understand the mechanism of the Si concentration dependence of the
mechanical properties, especially a degradation of ductility as Si concentration is
beyond 9-10at.%, the electronic structure calculations incorporated with phonon
vibration effect and thermal electrons excitation are performed to Si-doped bcc-Fe
alloy up to 12.5at.%Si, the elastic properties such as bulk modulus, shear modulus
and elastic constants have been evaluated using the stress-strain method. The
calculations reproduced a non-monotonic change of the elastic properties with Si
concentration, found a ductile to brittle transition according to an empirical rule as Si
content increases beyond 9.4at.%, which is agree with the well known experimental
results. Analysis of density of states, magnetic moment revealed a relation of the
elastic properties to the magnetovolume effect of Fe-Si alloy at a low Si concentration
up to 8at.%. Further CVM calculation at finite temperature clarified the effect of the
D0 3 ordering on the recovery of elastic properties at Si concentrations being over
11at.%. Regard the Si concentration of 9-11at.% where the elastic properties decrease
sharply, we found that such a degradation is originated from the instability of density
of states at the Fermi energy, while this instability is the result of strong repulsive
interactions of certain Si-Fe-Si configurations in the Fe-Si alloy. Further calculations
with Ni-doping are conducted as considering an attractive feature of Ni in Fe-bcc,
which consequently achieved a recovery of all elastic properties. This is an
encouraging experience of tailing electronic structures by introducing specific atomic
configurations which adjusts bonding feature and the distribution of electrons toward
enhancing specific physical properties.
Contact: ying@rift.mech.tohoku.ac.jp
31
32
Contact: yhtang@cc.ncu.edu.tw
33
[1] C.-H. Hsu, Y.-H. Chu, C.-I Lu, P.-J. Hsu, S.-W. Chen, W.-J. Hsueh, C.-C.
Kaun, and M.-T. Lin, J. Phys. Chem. C 119, 3374 (2015).
Contact: kauncc@gate.sinica.edu.tw
34
35
[1] Tsai, H. H. G.; Tan, C. J.; Tseng, W. H. J. Phys. Chem. C 2015, 119, 4431.
36
hypsochromic shift of the ICT band and more serious charge trapping. The cell
efficiency of the 2H-[1,2,3]triazolo[4,5-c]pyridine derived sensitizer is nearly one order
better than that of the [1,2,5]benzothiazole derived sensitizer. When an electron-rich
entity and an electron-deficient entity are fused as a rigid segment A' such as
dithieno[3',2':3,4;2'',3'':5,6]benzo[1,2-c]-furazan and dithieno[3,2-f:2',3'-h]quinoxaline,
the best cell efficiency reaches 7.33% and 8.41%, respectively. No serious chargetrapping was found in these two cases. [1], [2], [3], [4]
[1] Velusamy, M.; Justin Thomas, K. R.; Lin, J. T.; Hsu, Y.-C.; Ho, K.-C., Org.
Lett. 7, 1899, (2005).
[2] Yen, Y.-S.; Lee, C.-T.; Hsu, C.-Y.; Chou, H.-H.; Chen, Y.-C.; Lin, J. T.,
Chem. Asian J. 8, 809 (2013).
[3] Chaurasia, S.; Hung, W.-I.; Chou, H.-H.; J. T. Lin, J. T., Org. Lett. 16, 3052
(2014).
[4] Ni, J.-S.; Kao, W.-S.; Chou, H.-J.; Lin, J. T., ChemSusChem 8, DOI:
10.1002/cssc.201 (2015).
Contact: jtlin@gate.sinica.edu.tw
37
Organic field-effect transistor (OFET) is attracting much attention due to its role in
the organic electronics. Polyfused aromatic compounds are widely used as the charge
conducting channel materials in the fabrication of organic field-effect transistors. The
charge transport in organic materials depends on the electronic coupling between the
molecules, as well as the reorganization energy of the molecule itself. The electronic
coupling is highly sensitive to the exact crystal packing of the molecules. In this talk,
we will present our efforts of systematically examining the effect of molecular
framework and its substitution on the field-effect charge mobility, as extracted from
single crystal field-effect transistors (SCFET) fabricated with a series of polyfused
aromatics. Theoretical calculation was also carried out in an effort to obtain more
insights to the structure-property correlation. A contorted tetrabenzocoronene
derivatives (TBCs, 1) and a planar dibenzobistetracene derivatives (BDDTs, 2) will
be discussed in detail.
[1]
Kuo, C. H., Huang, D. C.; Peng, W. T.; Goto, K., Chao, I.; Tao, Y. T.
J. Mater. Chem. C. 2, 3928 (2014).
Contact: ytt@gate.sinica.edu.tw
38
Contact: gyguo@phys.ntu.edu.tw
39
A topological insulator (TI) hosts the topologically protected metallic surface states
on its boundaries between inner insulating bulk and outer vacuum, and manipulations
of its exotic states lead to various interesting phenomena such as quantum anomalous
Hall effects and topological magneto-electric couplings. Most studies hitherto have
been limited to a specific facet of three-dimensional TI crystals without considering
the existence of other surface states on adjacent facets. However, topological surface
states of a single TI crystal can exist on all the surfaces with different crystal
orientations enclosing the crystal, and mutual interactions among those contiguous to
each other through edges have not yet been examined well. First-principles electronic
structure calculations as well as the theory of the axion electrodynamics indicate that
a net magnetic ordering should be induced on edges between different facets of the
three-dimensional TI crystal. In a prototypical TI such as Bi 2 Se 3 , the difference in the
work function between different crystal-face orientations generates a built-in electric
field around facet edges so that the lines of effective magnetic dipoles accumulate at
those edges for a given broken time-reversal symmetry. The predicted magnetic
ordering depending only on the work function differences between facets would be a
unique manifestation of the axion electrodynamics in real solids and suggests a route
to reveal novel electric and magnetic properties of macroscopic topological edge
states of a TI.
40
Contact: hetenyi@fen.bilkent.edu.tr
41
Shanghai,200433, China
email: xggong@fudan.edu.cn
With the rapid development of the modern computational techniques,
computational studies on the condensed matter, including understanding physical
mechanism, simulating specific dynamics processes and designing desired materials,
have played a more and more important role. A direct design of materials with desired
properties, so-called inverse deign, has been a long-standing dream in computational
materials science.
In this talk, I will first show our newly developed algorithm for the inverse deign
of materials (IM2ODE: Inverse Design of Materials by Multi-Objective Differential
Evolution). As an example, I will demonstrate how we can obtain a direct-gap
elemental semiconductor phase that is proper for the solar energy absorbers with this
package.
The band offset is a fundmental property in designing of solar cell. However, both
the theoretical prediction and experimental determination are not trival. I will talk
about our new algorithm on the calculation of band offset, comparison shows that the
new algorithm has obvious advantages over previous methods.
42
1. Y. S. Liu, and Y.-C. Chen, Seebeck coefficient of thermoelectric molecular junctions: Firstprinciples calculations, Phys. Rev. B 79, 193101 (2009).
2. Y. S. Liu, Yi-Ren Liu, and Y.-C. Chen, Thermoelectric efficiency in nanojunctions: A comparison
between atomic junctions and molecular junctions, ACS Nano 3, 3497 (2009).
3. B. C. Hsu, H. T. Yao, W. L. W. L. Liu, and Y.-C. Chen, Oscillatory and sign-alternating behaviors
of the Seebeck coefficients in carbon monatomic junctions, Phys. Rev. B 88, 115429 (2013).
4. B. C. Hsu, C. Y. Lin, Y. S. Hsieh, and Y.-C. Chen, Tailoring thermopower of single-molecular
junctions by temperature-induced surface reconstruction, Appl. Phys. Lett. 101, 243103 (2012).
5. B. C. Hsu, Y. S. Liu, S. H. Lin, and Y.-C. Chen, Seebeck coefficients in nanoscale junctions:
Effects of electron-vibration scattering and local heating. Phys. Rev. B 83, 041404(R) (2011).
6. B. C. Hsu, C. W.Chiang, and Y.-C. Chen, Effect of Electron-Vibration Interactions on the
Thermoelectric Efficiency of Molecular Junctions, Nanotechnology 23, 275401 (2012)
7. Y. S. Liu, B. C. Hsu, and Y.-C. Chen, Effect of thermoelectric cooling in nanoscale junctions, J.
Phys. Chem. C 115, 6111 (2011).
8. Y. S. Liu, H. T. Yao, and Y.-C. Chen, Atomic-scale field-effect transistor as a thermoelectric
power generator and self-powered device, J. Phys. Chem. C 115, 14988 (2011).
Email: yuchangchen@mail.nctu.edu.tw
Website: http://www.ep.nctu.edu.tw/ycchen
43
44
Inverse hexagonal phase (H II ) is one of the most common curve phases in lipidic
liquid crystals. In the H II phases, molecules are confined in two dimensions which
orthogonal to its columnar axis. By using the H II phase formed glycolipids as our
study case and the molecular dynamics simulations methods, we study the motion of
the water and glycolipids molecules in the 2-D confined system. In the H II phase,
water molecules are inside the nano sized channel surrounded by sugar head group of
the glycolipids. This essentially a representative system for water molecules
occupying a nonionic hydrophilic nano channel, where the behaviors of water are
different from when it was in bulk. In recent experiment by Peneloza et al. [1], the
diffusion of water in H II of nonionic lipids (hexaethylene glycol) are found to be
anomalous compared to other lamellar phase of the same system, although in both
cases, water is in nano-sized confined. Through our computer simulations study of
H II phase [2], we able to provide the explanation the observation in the experiment.
Furthermore, we have also investigated rotational diffusions and hydrogen bonding of
confined waters which help in understanding the hydration in the H II phase. On the
other hand, the diffusion of the lipid molecules in the H II phase are separated into 1-D
linear and 2-D circular, where the directions are orthogonal to each other. Through
our computer simulations of system with different hydration, these two diffusions
were studied and compared.
[1] Peneloza et al., Phys. Chem. Chem. Phys., 14(15), 5247 (2012)
[2] Hock-Seng Nguan, Sara Ahmadi and Rauzah Hashim, Phys. Chem. Chem.
Phys., 16, 324 (2014)
45
Finding more compact and feasible hydrogen storage systems is still a developing
field for the coming hydrogen economy. [1] Department of Energy (DOE), US has
announced the criteria of applicable hydrogen storage system. [2] The two main
targets need to be satisfied are gravimetric density higher than 6 wt% and volumetric
density higher than 45 g/L (targets by 2010). Several porous materials are recently
proposed for hydrogen storage application with characters of large contact area and
weight/volume ratio. [3] However, finding the suitable material meeting all criteria is
hard; hence, the game of improving storage capacity and delivery efficiency is still
ongoing in order to build a hydrogen economy with cheap enough resources.
In this study, we investigate the possibility of using silsesquioxane frameworks for
hydrogen storage via density functional theory calculations. With some metal
decorations, silsesquioxane frameworks show very plausible operational ranges (near
ambient conditions) for hydrogen gas delivery. Meanwhile, the gravimetric density
can go up as high as 7 wt% and volumetric density much higher than 45 g/L. We also
investigate the effect of stretching and magnetizations of framework to the adsorption
of hydrogen gas.
[1] P. Jena, J. Phys. Chem. Lett. 2, 206 (2011). I. P. Jain, Int. J. Hydrogen Energy
34, 7368 (2009).
[2] http://energy.gov/eere/fuelcells/downloads/explanations-freedomcardoehydrogen-storage-technical-targets
[3] E. Klontzas, A. Mavrandonakis, E. Tylianakis, and G. E. Froudakis, Nano Lett.
8, 1572 (2008). X.-D. Li, H. Zhang, Y. Miyamoto, Y.-J. Tang, C.-Y. Wang,
Struct. Chem. 25, 177 (2014).
Contact: ywchen@pub.iams.sinica.edu.tw
46
In the Nd-Fe-B permanent magnet materials, existing of small amount of copper can
increases the coercivity which is very important property of the magnet. In order to
understand the microscopic mechanism of the effect of opper on the properties of the
Nd-Fe-B magnet, first-principles calculations based on density functional theory
coupled with cluster expansion method are performed to investigate the phase
stability in Cu-doped Nd and Nd-O system. Vienna Ab-initio Simulation Package
(VASP) with projector augmented-wave method (PAW) and generalized gradient
approximation (GGA) that described the exchange and correlation energies are used.
Cluster expansion is performed using Alloy Theoretic Automated Toolkit (ATAT)[1].
Table 1 shows the formation energies of several Cu-doped structures compare with
their perfect structures. Although, the formation energy of Cu in Nd-dhcp structure is
positive but still relatively small which indicates that there is a possibility of Cu
solubility in Nd-dhcp phase. The formation energy of Cu in NdO-ZnS structure is the
only case that lowers than un-doped structure. Thus, it is also possible to have Cu
soluble in NdO-ZnS structure.
Figure 1 shows the result of (Nd,Cu)O cluster expansion in ZnS structure which
confirm that mixing between Cu and Nd in this structure is more stable than NdO or
CuO in ZnS structure.
[1] A. van de Walle, M. Asta, G. Ceder, CALPHAD: Comput. Coupling of Phase
Diagrams and Thermochem. 26, 539 (2002).
Table 1: Formation energy of Cu-doped
Structures
Nd-dhcp
NdO-B1
NdO-ZnS
Nd2O3-hP5
Nd2O3-cl80
0.037
-2.575
-2.565
-3.063
-3.085
-3.080
Figure 1: Cluster expansion result
Contact: aksaengdeejing@rift.mech.tohoku.ac.jp
47
(0,1,0)d +(0,0,0)a
(0,0,0)d +(0,1,0)a
(1,0,0)d +(0,0,0)a
(0,0,0)d +(0,0,0)a
Figure 1. Vibrational VPD of water dimers from the initial channel (1 0 0)d + (0 0 0)a to the final
channels: (0 1 0)d + (0 0 0)a, (0 0 0)d + (0 1 0)a and (0 0 0)d + (0 0 0)a, are depicted.
[1] L. C. Chng, A. K. Samanta, G. Czak, J. M. Bow-man, H. Reisler, 2012 J. Am. Chem. Soc.
134 15430.
[2] G. Czak, Y. Wang, and J. M. Bowman, 2011 J.Chem. Phys. 135, 151102.
Contact: mineo@gate.sinica.edu.tw
48
Following the surface enhanced Raman scattering (SERS), we shall investigate the
possibility of observing surface-enhanced sum-frequency generation (SESFG), which
refers to the transformation of ordinary vibrational SFG (i.e. singly resonant) into
SESFG. Two mechanisms of SESFG will be studied; one is due to the transformation
of singly-resonant vibrational SFG into doubly resonant vibrational SFG (that is, both
vibrationally resonant and Raman-scattering resonant) and the other is due to the
enhancement of the polarizability in addition to the original vibrational resonance in
vibrational SFG.
49
Contact: jcjiang@mail.ntust.edu.tw
50
Both chain and ring conformations exist in liquid methanol which is confirmed by
experiment studies. Nevertheless, three known phases in solid methanol, alpha, beta,
and gamma, are categorized in infinite hydrogen bond chains with slightly different
configurations to each other. Recent dielectric properties measurement suggests that
there could be a new phase for solid methanol but the crystal structure is unknown.
An interesting question can be raised based on this finding. Could it be ring structure
or something else? In this study, density functional theory (DFT) with various
dispersion corrections and generalized energy-based fragment approach (GEBF) were
used and combined with random search technique to predict new phase of solid
methanol. We surprisingly find there are many kinds of ring and helix structures
having comparable energies to infinite strained hydrogen bond structures between 0
to 5 GPa by preliminary analysis. This finding could explain why methanol is hard to
crystalize under pressures.
Contact: jlkuo@pub.iams.sinica.edu.tw
51
Contact: bozhko@niic.nsc.ru
52
Hydrogen is one of the promising alternative energy source for the future generations
due to its applications in the hydrogen fuel-cell powered vehicles. [1] However, designing
solid state material for hydrogen storage with high gravimetric and volumetric densities near
ambient thermodynamic conditions is one of the challenging tasks. [2], [3] In recent years,
many systems are proposed to store the hydrogen, but, none of them is achieved the US
Department of Energy (DOE) target for 2015. Therefore, it is essential to explore new
materials with desired properties for efficient and economic ways of storing hydrogen. In this
study, we proposed new solid state material for hydrogen storage, which consist of a
combination of both transition and alkaline earth metal atoms decorated boron doped
graphene surface. Hydrogen adsorption and desorption on this material was investigated
using density functional theory calculations. We find that the diffusion barriers for H atom
migration and desorption energies are comparatively lower than the previously designed
mediums and the proposed medium can reach the gravimetric capacity of ~ 6.5 wt %
hydrogen, which is much higher than the DOE target for the year 2015. The proposed
medium will be a good candidate for the efficient Hydrogen storage in practical applications.
Keywords: Hydrogen Storage, Adsorption, DFT, Boron doped graphene, Spillover,
Diffusion barrier.
References:
[1] L. Schlapbach and A. Zuttel, Nature 414, 353 (2001).
[2] K. Mazloomi and C. Gomes, Renew. Sust. Energ. Rev. 16, 3024 (2012).
[3] N. Santhanamoorthi, P.J. Lai, and J.C. Jiang Carbon 73, 132 (2014)
53
The acidic strength of liquid acids is normally characterized by the conventional acidbase titration method under aqueous solution, leading to a scaled pK a value. On the
other hand, that of solid acids is commonly classified by titration method using
various amine indicators, and quantified by the Hammett acidity function (H o ). Over
the past few decades, alternative methods have been adopted for acidity
characterization of acid catalysts using calorimetric and thermal measurements, FTIR, and NMR spectroscopy with and without the presence of an adsorbed base
molecules [1]. Herein, a novel technique, which employs 31P NMR using
trialkylphosphine oxides (R 3 PO) as probe molecules, is proposed. Accordingly.
detailed acid features, viz., type (Brnsted vs Lewis), distribution (location and
concentration), and strength of various acid sites can be simultaneously obtained [1].
In addition, results obtained from theoretical DFT calculations [2,3] further verified
that a linear correlation between the observed 31P NMR chemical shifts (CSs) of the
adsorbed base R 3 PO molecules with proton affinity (i.e., acidic strength) may readily
be inferred, which facilitated the 31P-R 3 PO NMR approach for probing not only solid
acids (e.g., microporous zeolites, mesoporous aluminosilicates, mixed metal oxides,
and heteropoly superacids etc.) [4,5] but also liquid acid systems. This approach,
which is capable of covering a wide range of acidic strength (from weak, medium,
strong, to superacid) for both solid and liquid catalysts represents a unique, highly
sensitive acidity characterization technique with excellent CS resolution surpassing
that of common acidity scales (viz., pH, pK a , and H o ) obtained from conventional
titration or non-specific color indicator methods.
[1] Q. Zhao, W. H. Chen, S. J. Huang, Y. C. Wu, H. K. Lee, and S. B. Liu, J. Phys.
Chem. B 106, 44624469 (2002).
[2] A. Zheng, H. Zhang, X. Lu, S. B. Liu, and F. Deng, J. Phys. Chem. B 112,
44964505 (2008).
[3] A. Zheng, S. J. Huang, W. H. Chen, P. H. Wu, H. Zhang, H. K. Lee, L. C. de
Mnorval, F. Deng, and S. B. Liu, J. Phys. Chem. A 112, 73497356 (2008).
[4] A. Zheng, S. J. Huang, S. B. Liu, and F. Deng, Phys. Chem. Chem. Phys. 13,
1488914901 (2011).
[5] A. Zheng, F. Deng, and S. B. Liu, Annu. Rep. NMR Spectrosc. 81, 47108
(2014).
Contact: sbliu@sinica.edu.tw
54
Platinum-based heterogeneous catalysts are known to play a key role in the fuel cell
technology, such as their use in the low-temperature proton exchange membrane
(PEM) fuel cells. However, the high cost and low lifecycle of these PEM fuel cells
are the major hindrances to its large-scale commercial production [1].
To reduce the high-cost and to optimize its catalytic activity, it was recently proposed
that catalysts with single-Pt atom dispersions and a more durable, corrosion-resistant
TiN support could play an important role in the next generation of Pt-based PEM fuel
cells. In this work, density-functional theory (DFT) calculations were performed to
investigate the adsorption properties of Pt atoms on pristine TiN(001). Optimized
atomic geometries, energetics, and analysis of the electronic structure of the Pt/TiN
system are reported for various surface coverages of Pt anchored at the N surface
vacancy for its catalytic function [2].
In addition, the adsorption of several molecular species (e.g. CO 2 , CO, OH etc.) on
the Pt/TiN(001) surface was explored and for the co-adsorption of CO and OH, it is
found that OH weakens the strong binding of CO and this weakening effect is
enhanced as a function of increasing surface OH coverage, thus affording a possible
design route to mitigate CO poisoning on these Pt-based electrocatalysts for PEM fuel
cell applications [3].
To assess the possible oxygen reduction reaction pathway on these single-atom
nanocatalyst systems, the elementary reaction steps of the oxygen reduction reaction
are investigated on the single Pt atom embedded on the surfaces of TiN(100) and
TiC(100) within the computational hydrogen model (CHE) [4].
[1] Y.-J. Wang, D. P. Wilkinson, and J. Zhang, Chem. Rev. 111, 7625 (2011).
[2] R. Q. Zhang, T.-H. Lee, B.-D. Yu, C. Stampfl, and A. Soon, Phys. Chem.
Chem. Phys. 14, 16552 (2012).
[3] R. Q. Zhang, C.-E. Kim, B.-D. Yu, C. Stampfl, and A. Soon, Phys. Chem.
Chem. Phys. 15, 19450 (2013).
[4] J. K. Nrskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J. R. Kitchin, T.
Bligaard, and H. Jnsson, J. Phys. Chem. B 108, 17886 (2004).
Contact: Aloysius Soon (aloysius.soon@yonsei.ac.kr)
55
Hydrogen production through the use of renewable raw materials and renewable
energy is crucial for advancing its applications as an energy carrier. Consequently,
ethanol steam reforming (ESR) that can be carried out with high hydrogen yield at
temperatures below 300 oC is a viable approach. In this study, we fabricated a solid
oxide solution of Cu and Ni within a confined pore space, followed by a partial
reduction, to produce a highly efficient catalyst for ESR. At 300 oC, when ethanol is
completely converted, a H 2 yield of approximately 5 is achieved with CO 2 as the
main carbon-containing product [1]. Table 1 shows comparison of results of recent
low-temperature ESR studies. This demonstrates that H 2 production from bioethanol
is an efficient and sustainable approach. Such a highly efficient ESR catalyst is
attributed to the metal-oxide interface being able to facilitate the transformation of
CH x adspecies from acetaldehyde decomposition into methoxy-like adspecies that
can be reformed easily to produce H 2 , and consequently reduce CH 4 formation.
S/E
GHSV(h )
X EtOH (%)
Y H2
S CO2/CH4
Ref.
PtNi/CeO 2
340
750
~100
1.2
~1
43
Pt/CeO 2
300
75
~100
~2
~0.8
41
RhCo/CeO 2
300
10
~300
~100
4.3
1.8
44
RhNi/CeO 2
350
4400
~50
1.2
~0.5
45
Co-hydrotalcite
400
74
66
1.2
13
46
Ni/La 2 O 3
300
~4500
~95
~2
~0.5
47
CuNi/K-Al 2 O 3
300
2.5
--
95
1.3
nil
40
(10Cu-NiO) SC
300
~180
~100
~5
~13
This study
Catalyst
-1
S/E: steam to EtOH molar ratio; GHSV: gas hourly space velocity based on EtOH feed rate;
X EtOH : EtOH conversion; Y H2 : mole of hydrogen formed per mole of EtOH reacted; S CO2/CH4 : mole
of CO 2 formed per mole of CH 4 formed.
[1] L.-C. Chen, H. Cheng, C.-W. Chiang, and S.D. Lin, ChemSusChem (2015) DOI:
10.1002/cssc.201403433.
Contact: sdlin@mail.ntust.edu.tw
56
[1] Chen, H.-T.; Chang, J.-G.; Ju, S.-P.; Chen, H.-L. Journal of Computational Chemistry. 31,
258-265 (2010)
[2] Chen, H.-T.; Chang, J.-G.; Ju, S.-P.; Chen, H.-L. Journal of Physical Chemistry Letters.
31, 739-742 (2010)
[3] Chen, H.-T.; Chan, C.-W. Physical Chemistry Chemical Physics. Submitted.(2015)
Contact: htchen@cycu.edu.tw
57
Contact: sunqiang@pku.edu.cn
58
[1] S. M. Nie, Zhida Song, Hongming Weng, and Zhong Fang, arXiv: 1503.09040
Contact: hmweng@iphy.ac.cn
59
Contact: nhviet@iop.vast.ac.vn
60
Due to reduced charge screening and enhanced electron-electron correlation in lowdimensional systems, significant excitonic effects were observed in the optical
response of atomically thin materials, such as graphene and transition metal
dichalcogenides (MoS 2 , WS 2 ,etc.). This pronounced electron-hole interaction
dominating the optical spectra by inducing strongly bound excitonic states below the
quasiparticle bandgap paves the way for the promising applications of 2D
nanosystems in next-generation optoelectronic and photonic devices. As a graphene
analogue, atomically thin hexagonal BN (h-BN) has recently attracted growing
attention due to its wide bandgap and excellent thermal and chemical stability.
Indeed, large-area mono- and few-layer h-BN have been synthesized successfully
thanks to the progress of modern nanotechnology. To elucidate the dimensional
reduction effects on the spectra of few-layer h-BN nanosheets, in this study, we
perform first-principles GW+BSE calculations which could address properly the
sophisticated quasiparticle self-energy and electron-hole interaction within manyelectron systems. Our results reveal the 1st bright exciton with a huge binding energy
larger than 1.7 eV in monolayer h-BN. Moreover, the excitonic energy of the 1st
bright exciton converges quickly toward 5.45 eV with increasing the layer thickness.
Also, the localization and 2D character of excitons in few-layer h-BN are identified
by analyzing the corresponding real-space exciton wavefunctions.
Contact: hchsueh@mail.tku.edu.tw
61
Culham Centre for Fusion Energy, United Kingdom Atomic Energy Authority,
Abingdon, OX14 3DB, United Kingdom
Tungsten and iron based alloys are the main candidates for structural and plasma
facing materials in future nuclear fusion plants [1,2]. Understanding of irradiationinduced vacancy-nanocluster defects behaviour in W&W alloys is one of outstanding
and debate issues since the 1960s although numerous studies have been taken with
regard to the generation and formation of defect structures formed under irradiation.
In this talk, by employing multi-scale approach based on first-principles assessment
for which the inhomogeneous and low electron density in vacancy-cluster regions has
been taken into account, we have performed a systematic study of energetic and
kinetic properties of nano-vacancy clusters in bcc transition metals with a particular
focus on tungsten and origin of the observed anomalous effects of solute segregation
in W alloys. The formation and migration energies of vacancy clusters in nanometersize scale as well as different dissociation pathway of vacancy clusters have been
investigated in order to assess the stability and transformation of different defect
configurations by using density functional theory (DFT) calculations in combination
with molecular relaxation and kinetic Monte-Carlo simulations at various ranges of
temperature and time. Importantly, our ab-initio data base for vacancy cluster
calculations have been used to designing a new interatomic potentials for which the
surface corrections to the embedding functional have been implemented. By crosschecking both formation and migration energies for nanoclusters of vacancies, the
agreement between newly corrected potentials with DFT calculations is very
satisfactory. The predicted temperature of vacancy-cluster dissociation is consistent
not only with observation of the voids but also with the variation of dislocation length
in high-temperature annealing of self-ion irradiated tungsten. Finally, we describe
briefly the extension of a combined DFT cluster expansion formalism [3] by
considering vacancy as a new element in a multi-component alloys in order to study
the origin of coherent precipitates in W-2%Re alloys under irradiation.
[1] F. Hofmann, D. Nguyen-Manh, M.R Gilbert, C. Beck, J. Eliason, A. Maznev,
W. Liu, D. Armstrong, K. Nelson, S. Dudarev, Acta Mater. 89, 352 (2015).
[2] C. Fu, M. Lavrentiev, E. Soulairol, S. Dudarev, D. Nguyen-Manh, Phys. Rev.
B 91, 094430 (2015).
[3] J. Wrobel, D. Nguyen-Manh, M. Lavrentiev, M. Muzyk, S. Dudarev, Phys.
Rev. B 91, 024108 (2015).
Contact: duc.nguyen@ccfe.ac.uk (D. Nguyen-Manh)
62
63
64
Contact: akai@yamaguchi-u.ac.jp
65
66
Email: wjt@aphy.iphy.ac.cn
Relative publications
[1] Phase stability and transition of BaSi2-type disilicides and digermanides, J. T. Wang, C. F.
Chen, and Y. Kawazoe, Phys. Rev. B 91, 054107 (2015).
67
[1] Y. Zhao, K.T.E. Chua, C.K. Gan, J. Zhang, B. Peng, Z. Peng, and Q. Xiong,
Phys. Rev. B 84 (2011) 205330.
[2] Y.Liu, K.T.E. Chua, T.C. Sum, and C.K. Gan, PCCP 16 (2014) 345.
[3] W. K. Chong, G. Xing, Y. Liu, E.L. Gui, Q. Zhang, Q. Xiong, N. Mathews,
C.K. Gan, and T.C. Sum, Phys. Rev. B 90 (2014) 035208.
Contact: ganck@ihpc.a-star.edu.sg
68
Center for Applied Physics and Technology, Peking University, Beijing, China
Carbon is an amazing material showing many faces - from graphite and diamond in
bulk to C60 fullerene, nanotube, and graphene at the nanoscale. With the exception of
diamond, pure hexagons or hexagons with combination of pentagons are the basic
building blocks of all known carbon materials. The only form of carbon in cluster
phase that is composed entirely of pentagons is C20 fullerene. No other form of
carbon made exclusively of pentagons is known. Based on density functional theory
and ab initio molecular dynamics, we carried out an extensive study to explore the
possibility of forming a new phase of carbon composed entirely of pentagons. We
demonstrate the existence of an all-pentagon nanosheet, penta-graphene, which is
dynamically, thermally and mechanically stable. Not only penta-graphene has novel
properties but also it can be rolled up to form one-dimensional pentagon-based
nanotube and stacked to form three dimensional (3D) stable structures. The versatility
of penta-graphene and its derivatives are expected to have broad applications in
nanoelectronics and nanomechanics.
Contact: qianwang2@pku.edu.cn
69
Contact: phyqsy@nus.edu.sg
70
Taiwan, ROC
Center for General Education, Chang Gung University, Kueishan, Taiwan, ROC
We show by density functional calculations that graphene and graphane, the latter
being the product of complete hydrogenation of the former, can form a variety of
structures and composites that have interesting physical properties. A continuous
chain-like distribution of hydrogen vacancies in graphane will result in conduction of
linear dispersion. The same conduction also occurs for chain-like vacancies in an
otherwise fully fluorine-adsorbed graphene. Graphane with two zigzag H-vacancy
chains segregated by one or more H chain is generally a nonmagnetic conductor or
has a negligible band gap. However, the same structure is turned into a semiconductor
and generates a magnetic moment if either one or both of the vacancy chains are
blocked by isolated H atoms. If H-vacancy chains are continuously distributed, the
structure is similar to a zigzag graphene nanoribbon embedded in graphane. It is also
found that the embedded zigzag graphene nanoribbon is antiferromagnetic, and
isolated H atoms left in the 2-chain nanoribbon can tune the band gap and generate
net magnetic moments. Similar effects are also obtained if bare carbon atoms are
present outside the nanoribbon. These results are useful for designing graphene-based
nanoelectronic circuits. It is also found that the structure consisting of an armchair
single-walled carbon nanotube deposited on a graphene nanoribbon is greatly
strengthened by the further adsorption of titanium or vanadium chain. Band structures
reveal strong hybridization between the 3d orbitals of the transition metals and 2p
orbitals of the carbon atoms. For Ti adsorption at the ribbon center, the chain is
nonmagnetic while the ribbon remains antiferromagnetic. For adsorption at the edge,
however, magnetism totally disappears at the coupling side. Magnetism for V chain
adsorption is even more complicated. The results point to a new way for synthesizing
nanowires and possible application in robust nanoelectronic circuits.
Contact: ckyang@nccu.edu.tw
71
Abstract
Recent achievements of about 20% efficiency of conversion of solar energy in to
electrical energy using organo-metallic perovskites have created great excitement
about the bright prospects of producing cheaply electrical energy and save
environment. However, the organo-metallic halide CH 3 NH 3 PbI3 has the problem of
stability and improved materials are needed. We have carried out a detailed study [1]
on mixed inorganic perovskites CsSn(X x Y 1-x ) 3 , X and Y = I, Cl, and Br using ab
initio calculations within a plane wave pseudopotential approach. Our results show
that in all these cases there is a direct band gap whose value within GGA can be tuned
to around 1 eV by varying the compositions of X and Y. We shall discuss the atomic
and electronic structure. It is found that the top of the valence band and the bottom of
the conduction band have p character and therefore it is very likely that p to p optical
transitions will occur in these materials and these are highly favorable for
photoabsorption. Our results suggest that these inorganic perovskites have the desired
features similar to the organic perovskites to achieve high efficiency of photoresponse with the advantage of the materials stability. Our results on mixed systems
would also be relevant to the understanding of the mixed organo-metallic perovskites.
This work has been performed on the high performance computing facility Magus of
the Shiv Nadar University.
[1] A. K. Deb and Vijay Kumar, submitted for publication.
72
Exciton diffusion and interfacial charge separation are crucial to the performance of
organic photovoltaics (OPVs). The ability to predict exciton dynamics and understand
charge separation mechanisms from first-principles represents a significant challenge
and opportunities in rational design of OPVs. In this talk, I will summarize our recent
effort to develop computational approaches including a large-scale TDDFT
formulation with range-separated hybrid functionals, non-adiabatic molecular
dynamics and excited-state force calculations, all based on plane-waves and
pseudopotentials. These approaches are then brought to bear on key problems in
OPVs, such as prediction of exciton diffusion length and lifetime in disordered
organic materials, the role of hot excitons in charge separation, and phonon-assisted
exciton dynamics. Finally, I will briefly address the open questions and challenges in
first-principles modeling of OPVs.
The work was supported by the NSF and ONR.
Contact: ganglu@csun.edu
73
Controlling superstructure of binary nanoparticle (NP) mixtures in 3D from selfassembly opens enormous opportunities for the design of novel materials with unique
properties for a variety of applications. Here we present a synthetic approach toward
such materials from bottom-up type block copolymer (BCP)metal nanoparticle (NP)
co-assembly. A BCP was used as a structure-directing agent for controlling spatial
arrangement of metal NPs. Structure control of functional NPs at the nanoscale
provides facile routes to nanostructured materials. The intimate coupling of synthesis,
in-depth electron tomographic characterization, and a recently developed field theory
enables exquisite control of superstructure in highly ordered porous 3D continuous
networks from single and binary mixtures of metal NPs.[1] Results provide design
rules for next generation mesoporous network superstructures from binary NP
mixtures for potential applications in areas including catalysis and plasmonics
[1] Li, Z.; Hur, K.; Sai, H.; Higuchi, T.; Jinnai, H.; Gruner, S. M.; Wiesner, U.
Linking Experiment and Theory for 3D Networked Binary Metal
NanoparticleTriblock Terpolymer Superstructures, Nature Commun. 5,
3247 (2014). Equally contributed
Contact: khur@kist.re.kr
74
75
Contact: msgpd@iacs.res.in
76
Atmospheric-pressure controllable synthesis of heteroatomdoped carbon nanomaterials and its applications for
electrochemical energy storage and conversion
Wei-Hung Chiang1, Yan-Sheng Li1, Guan-Lin Chen1, Ta-Jen Li2, Min-Hsin Yeh2,
Lu-Yin Lin3, Yow-An Leu2,4, and KuoChuan Ho2,4
1
Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei
10607, Taiwan
2
Department of Chemical Engineering, National Taiwan University, Taipei 10617, Taiwan
3
Department of Chemical Engineering and Biotechnology, National Taipei University of Technology,
Taipei, 10607, Taiwan
4
Institute of Polymer Science and Engineering, National Taiwan University, Taipei 10617, Taiwan
Recent theoretical and experimental studies have suggested that heteroatom-doped carbon
nanomaterials including carbon nanotubes (CNTs) and graphenes as novel materials with
exceptional electrochemical property due to the heteroatom doping, making them
particularly attractive from both scientific studies and innovation applications including
every storage and conversion, and electrochemical biosensing. Nevertheless, there are few
reports investigating the effect of the heteroatom dopant concentrations in carbonaceous
materials on their electrochemical properties. The difficulty is because of the lacking of
efficient processes to precisely control the heteroatom dopant concentrations on the carbon
surface.
Here we show that boron-doped CNTs (BCNTs) with tunable boron atomic concentration
ranging from 0.4 to 3.9 atomic percentage (at%) can be synthesized by an atmosphericpressure solution-assisted substituion reaction. Mixtures of pristine CNTs and boron oxide
(boron precursor) were heated at elevated temperatures (900~1200 oC) in argon (Ar)
atmospheres. We found that boron atomic concentrations in the nanotubes could be tuned by
simply controlling the reaction temperature and time on the basis of detailed high-resolution
transmission electron microscopy (HRTEM), electron energy loss spectroscopy (EELS), and
X-ray photoelectron spectroscopy (XPS) characterizations. It is also noteworthy from a
practical point of view that the developed atmospheric-pressure synthesis method is
amenable to industrial-scale production since it avoids the need for a vacuum system.
Electrochemical characterization indicates a significant enhancement of 25% in the
amperometric response for BCNTs with 2.1 at% boron atomic concentration than pristine
CNTs, suggesting its potential as efficient catalysts for electrochemical detection of DA. To
explore the possibility of as-produced BCNTs for energy storage, simple supercapacitors
(SCs) using BCNTs as the active electrodes have been fabricated and tested. The highest
specific capacitance value of 40 F g1 is obtained from the cyclic voltammetry analysis with
a scan rate of 50 mV s-1 for the SC electrode with BCNTs containing 2.1 at% boron dopant
concentrations as its active material, with compared to that for the electrode with pristine
CNTs (8.35 F g-1), owing to the lower sheet resistance, better wettability, faster electron
mobility, and more induced functional groups for the former case. Significantly, we found
BCNTs with enhanced thermal stability can be used on counter electrodes of dye-sensitized
solar cells, causing a comparable light-to-electricity conversion efficiency of 7.91% to that
of the Pt-based cell of 8.03%.
77
78
The structural deformation of single-layer boron nitride, graphene, and silicene under
different strain conditions (in the range of -0.2 to 0.2) have been investigated using
first-principles density functional theory. The information of lateral relaxation under
uniaxial stress can be extracted from the strain energy surface. The results provide
key mechanical properties of the membranes such as Poissons ratio, ultimate strength,
and in-plane elastic stiffness. Under pressurized blister test, the deformation behavior
of the membrane is describe by using Henckys solution [1]. This solution provides
the membrane profile and the relationship between the pressure and the blister height
that can directly estimate strain in the membrane and adhesion energy of the
membrane with the substrate for real measurement [2].
Contact: sirichok@sut.ac.th
79
Designing molecules and materials with tunable properties and functions has
been an important area of research within the broad scope of computational materials
science. A major challenge arises from the hierarchical nature of the length scales
inherent in all material systems. Depending on the nature of interest and application,
an appropriate length scale is chosen for materials modeling. One of the concepts that
has played a major role in the conceptual as well as computational developments
covering all the length scales of interest is the concept of single-particle density. This
encompasses the electron density in the short (microscopic) length scale, particle
number density in the intermediate (mesoscopic) length scale and property density in
the large (macroscopic) length scale. In spite of the differences in the nature of the
density variables used in different length scales, the corresponding theoretical
frameworks involving energy density functional have been found to possess an
underlying unified structure, covering quantum as well as classical systems.
One of the themes of our research has been computational design of molecules
and materials, at different length scales, for use in energy related issues. In view of
the promise of hydrogen energy, hydrogen generation and storage require special
attention. Development of catalyst for solar energy based photochemical splitting of
water and design of suitable materials for efficient reversible storage of hydrogen are
the two challenging problems that are being addressed today. More specifically, metal
decorated carbon based nanomaterials have been considered to be promising for
hydrogen storage in molecular form [1]. Analogously, band gap engineering of
NaTaO 3 through suitable doping has been considered to have enhanced adsorption of
solar radiation in the visible region [2]. The ultimate objective is to design a suitable
catalyst for water splitting using sunlight. Our humble contribution to density based
modelling at different length scales and application to hydrogen energy related issues
of generation and storage of hydrogen will form the subject matter of the talk.
References
[1]. K. R. S. Chandrakumar, and Swapan K. Ghosh, Nano Lett. 8, 13 (2008); (b) K.
R. S. Chandrakumar, K. Srinivasu and Swapan K. Ghosh, J. Phys. Chem. C112,
15670 (2008); (c) K. Srinivasu, and Swapan K. Ghosh, J. Phys. Chem. C 116, 5951
(2012). J. Phys. Chem. C, 116, 25015 (2012), J. Phys. Chem. C, 116, 25184 (2012).
[2]. (a) B. Modak , K. Srinivasu , and Swapan K. Ghosh, J. Phys. Chem. C, 118,
10711 (2014); Phys. Chem. Chem. Phys., 16, 24527 (2014); (b) K. Srinivasu , B.
Modak and Swapan K. Ghosh, J. Phys. Chem. C, 118, 26479 (2014), (c) B. Modak
and Swapan K. Ghosh, Chem. Phys. Lett. 613, 54 (2014)
Contact: skghosh@barc.gov.in
80
In this talk, I will present our recent efforts to identify functional oxides
appropriate for specific application targets, utilizing the automatized highthroughput ab initio screening. First, we try to find candidate dielectric materials
that can be used in next-generation memory (DRAM or FLASH) and logic (CPU)
devices, based on the digital database of energy gap, dielectric constant, and
defect formation energies for a large collection of binary and ternary oxides
available on ICSD.[1] Second, I will discuss on finding the ground-state spin
configuration of the anti-ferromagnetic oxides using the model Hamiltonian and
genetic algorithm. Lastly, we try to identify ideal dopants for ZnO when the
material is used for electronic or energy devices. For this end, we develop a series
of automation codes that can carry out ab initio computation of bulk and defect
properties of oxides efficiently and reliably.
81
Lead zirconate PbZrO 3 (PZO) is one of the most important ceramic materials due to
its antiferroelectric property, which can be used in many technological applications.
However, due to the toxicity of Pb, there is an attempt to replace Pb with other nontoxic elements. It has been reported that doping with Bi and Al atoms in
orthorhombic-PZO could stabilize the antiferroelectric property in a wide temperature
range and reduce the lead content in material. In this work, we used first-principles
calculations based on density functional theory to investigate the locations of Bi and
Al defects in orthorhombic-PZO by calculating the defect formation energy. Our
calculated results revealed that Bi atom prefers to substitute on both Pb and Zr atoms
depending on the Fermi-level as well as growth condition, while Al atom is likely to
substitute only on Zr atom. In addition, Bi Pb could form a complex defect with Al Zr
or Bi Zr becoming Bi Pb -Al Zr or Bi Pb -Bi Zr complex defect with quite low binding
energy of ~0.1 eV. These results will be used to investigate the stability of
orthorhombic and rhombohedral PZO when doping with Bi and Al atoms.
Contact: fscicwt@ku.ac.th
82
1/8=25/200 24/200
-171.280
-171.632
23/200
-171.893
22/200
-171.999
21/200
-171.904
1/10=20/200
-171.551
Figure 1. Phonon DOS of Carbon crystals with x=1/8, 23/200 and 21/200.
[1] T. Sunada, Not. Am. Math.Soc. 55, 208-215 (2008). Correction, Not. Am.
Math. Soc, 55, 343 (2008)
[2] M. O'Keeffe, et. al., Acc. Chem. Res. A 41, 17821789, (2008)
[3] M. Itoh, et. al., Phys. Rev. Lett., 102, 055703, (2009)
[4] P. Giannozzi, et. al., J. Phys.:Condens. Matter 21, 395502 (2009).
Contact: hagita@nda.ac.jp
(HPCI project ID: hp140189)
83
(c)
(b)
Fig. 1. Molecular orbital maps of (a) LUMO and (b) HOMO of the NV defect in
hexagonal C 216 graphene nanoflake. (c) Excitation energies of low-lying excited
states show a nanoflake-size-dependent trend.
Contact: chihkailin@ntu.edu.tw
84
Manoj K. Harbola
Abstract
Similar to the ground-state density functional theory, there is a need for the
development of exchange-correlation functionals for excited-states within time-independent
individual excited-state DFT (eDFT). Over the past, our group is involved in developing
energy functionals for excited-states within eDFT based on split k-space method [2]. In this
method, the k-space of homogenous electron gas (HEG) is split according to the occupation
of the orbitals to get an LDA-like functional. The modified local spin-density (MLSD)
exchange functional has been shown to lead to accurate transition-energies [3]. Encouraged
by this, we have been subjecting our method of constructing the functional to more and more
severe tests [3]. With this in mind, we present our recent work on testing the method for
satisfaction of the ionization potential (IP) theorem [1].
According to the IP theorem, the highest occupied Kohn-Sham orbital energy ( max )
for a system is equal to the negative of the ionization potential [4,5]. We have tested the
exchange energy functional and the associated potential derived by splitting k-space against
ionization potential theorem in excited-state density-functional theory. We will present our
results [1] and show why the split k-space method is a proper way of constructing functionals
for excited-states.
REFERENCES
1. M. Hemanadhan, et al., Testing an excited-state energy density functional and the associated
potential with the ionization potential theorem, J. Phys. B: At. Mol. Opt. Phys. 47, 115005
(2014).
2. P. Samal and M. K. Harbola, Local-density approximation for the exchange energy
functional in excited-state density functional theory, J. Phys. B: At. Mol. Opt. Phys. 38, 3765
(2005).
3. M. K. Harbola, et al., Energy functionals for excited states, in Concepts and Methods in
Modern Theoretical Chemistry, Vol. 1 : Electronic Structure and Reactivity, Eds. S. K.
Ghosh and P. K. Chattaraj (CRC Press, Florida), pp. 99-118 (2013).
4. . Nagy and H. Adachi, Total energy versus one-electron energy differences in the excitedstate density functional theory, J. Phys. B: At. Mol. Opt. Phys. 33, L585 (2000).
5. Md. Shamim and M. K. Harbola, Study of asymptotic decay of electronic density for excited
states including auto-ionizing states of many-electron systems, Chem. Phys. Lett. 464, 135
(2008).
85
In this talk, I will briefly describe the formulation of our recently proposed thermallyassisted-occupation density functional theory (TAO-DFT) [1], the density functional
approximations to TAO-DFT [2], and the electronic properties of zigzag graphene
nanoribbons (ZGNRs) studied by TAO-DFT [3]. In contrast to Kohn-Sham DFT,
TAO-DFT is a DFT with fractional orbital occupations given by the Fermi-Dirac
distribution (controlled by a fictitious temperature), for the study of large ground-state
systems with strong static correlation effects. Relative to TAO-LDA (i.e., the local
density approximation to TAO-DFT), TAO-GGAs (i.e., the generalized-gradient
approximations to TAO-DFT) are significantly superior for a wide range of
applications, such as thermochemistry, kinetics, and reaction energies. For
noncovalent interactions, TAO-GGAs with empirical dispersion corrections are
shown to yield excellent performance. Due to its computational efficiency for systems
with strong static correlation effects, TAO-LDA is applied to study the electronic
properties of hydrogen-terminated ZGNRs with different widths and lengths, which is
very challenging for conventional electronic structure methods. Some interesting
results will be presented in this talk.
86
References:
(1) P. J. Bania, D. Eylon, R. R. Boyer, and D. A. Koss (ed), Beta Titanium Alloys in
1990s (Warrendale, PA: TMS, 1993) pp 314.
(2) A. Zunger, S-H. Wei, L. G. Ferreira, and J. E. Bernard, Phys. Rev. Lett. 65 (1990)
353.
(3) R. Sahara, S. Emura, S. Ii, S. Ueda, and K. Tsuchiya, Sci. Tech. Adv. Mater. 15
(2014) 035014.
(4) R. Sahara, S. Emura, and K. Tsuchiya, J. Alloys and Compounds 634 (2015) 193.
(5) R. Sahara, T. Matsunaga, H. Hongo, and M. Tabuchi, in submission.
Contact: SAHARA.Ryoji@nims.go.jp
87
Using density functional theory we have systematically calculated the ground state
geometries, relative stability, electronic structure of the gas-phase platinum halides,
PtXn (X =F, Cl, Br, I; n = 2-4). And PtXn- (X =Cl, Br, I; n = 2-4) anions were also
successfully obtained using electrospray and investigated using photoelectron spectra.
Both the experiments and theoretical calculations showed that PtXn clusters with
n=3,4 are all superhalogens with electron affinities larger than that of chlorine. It is
also found that in these clusters the bonding is dominated by covalent interaction.
Contact: miaomwu@cumtb.edu.cn
88
[1] G.W. Huber, S. Iborra, A. Corma, Chem. Rev. 106, 4044 (2006).
[2] J. Chang, T. Danuthai, S. Dewiyanti, C. Wang, A. Borgna, ChemCatChem 5,
3041 (2013).
[3] S. Boonyasuwat, T. Omotoso, D.E. Resasco, S.P. Crossley, Catal. Lett. 143,
783 (2013)
[4] C.-c. Chiu, A. Genest, A. Borgna, N. Rsch, ACS Catal. 4, 4178 (2014)
[5] C.-c. Chiu, A. Genest, A. Borgna, N. Rsch, Phys. Chem. Chem. Phys.
accepted, DOI: 10.1039/c5cp01027f.
Contact: cheng.chiu@mytum.de
89
Singlet exciton fission in organic materials has attracted intensive research attention
recently because of its potential to significantly improve efficiency of solar cells. In
this work, we propose to utilize an intermediate block-diagonalization procedure in
the configuration interaction theory to construct an approximate electronic diabatic
basis to unambiguously interpret the characters of the excited states involved in the
singlet fission of a molecular dimer system. By applying the restricted active space
configuration interaction single and double approach, we show the importance of
considering multi-configuration effects in oligoacene dimers, especially the key role
of double-excitation configurations. Our results allow us to construct effective
electronic model Hamiltonian for siglet fission in oligoacene dimers that exhibits
strong superexchange effective coupling and the near degeneracy condition to explain
the ultrafast SF mechanism. We also demonstrate that a crucial factor is the energetic
position of the charge transferred diabatic state, which remarkably controls the
amplitude of the effective coupling. Therefore, in addition to the near degeneracy of
the lowest lying singlet exciton and the double-triplet state, we conclude that the
lowering of the charge transferred diabatic state energy should also be considered as a
key factor for the design of high efficiency singlet-fission materials. Furthermore, to
investigate the dynamics of singlet fission in model oligoacene dimer systems, we
propose a simple scheme to calculate electron-vibration coupling constants for model
oligoacene systems, enabling us to carry out full quantum dynamics simulations of
the process of singlet fission in polyacene dimers. Our results demonstrate that a selfconsistent theoretical framework based on ab initio quantum chemistry calculations
can be constructed to effectively simulate singlet fission in molecular dimer systems.
Contact: yuanchung@ntu.edu.tw
90
Due to the large spin-orbit coupling (SOC) effect in TM complexes, which gives rise
to fast intersystem crossing (ISC) and therefore strong phosphorescence,
organometallic transition metal (TM) complexes hold enormous promise as the active
components in optoelectronic devices. Recently, the design and characterization of
thermally activated delayed fluorescence (TADF) phenomenon in pure organic
systems for optoelectronic applications represents another rising area of rescarch in
organoelectronics. For both class of systems, a thorough understanding in the
fundamentals of photophysical properties from the theoretical perspective is essential
to make major breakthroughs for future extensions. In this talk, I will present our
theoretical assessments on the ISC rate via evaluating SOC strength of major ISC
channels for certain representative TM complexes and twisted donor-acceptor type
heterocyclic organic systems. We focus on qualitative as well as quantitative analyses
of charge transfer (CT)/* contributions to SOC integrals. A careful comparison
between theoretical predictions and experimental behaviours are performed. Through
a close examination of the electronic structure character of these TM complexes, we
sum up a set of empirical rules for organometallic analogous to the El-Sayeds rule
for organic systems. The plausibility of the recently propossed hot-exciton
mechanism in highly efficient luminescent TADF materials will also be discussed.
[1] E. Y. Li, T.-Y. Jiang, Y. Chi, and P.-T. Chou, Phys. Chem. Chem. Phys. 16, 26184
(2014)
Contact: eliseytli@ntnu.edu.tw
91
The hydration state of proton and hydroxide in water have attracted attention due
to its fundamental relevance in understanding aqueous chemistry and biology. The
strong ionic hydrogen bond (IHB) between the ion and local water molecules causes
distortions in the hydrogen bonding network compared to pure water. Experimentally,
vibrational spectra of size selected hydrated ionic clusters have been actively utilized
to elucidate the solvation structure. Since one is interested in the local hydration
structure it is important to elucidate the vibrational signature of the H+ motion, or the
OH bonds of the first solvation shell water molecules that directly bound to the OH-.
However due to the strong IHB in these systems, the obtained spectra are very
anharmonic and the usual recipe of using scaled harmonic frequencies or its
perturbative corrections, available in many quantum chemistry packages, breaks
down. In our study we performed accurate vibrational study on the IHB OH
stretching vibrational spectra to elucidate the curious vibrational features observed in
the OH-(H 2 O) 2-4 and H+(H 2 O)Ar 0-3 systems.
In the solvated hydroxide system, we first show that considering local anharmonic
IHB OH stretching vibration as the active vibrations is not enough to account for the
correct peak positions seen in OH-(H 2 O) 3 .[1] Here the anharmonic couplings
between the IHB OH stretching modes are required for the correct peak positions.
Then we will show that for OH-(H 2 O) 2 this coupled IHB OH picture gives peak
positions that are 300 cm-1 blue shifted from the experimental observed spectra. To
remedy this discrepancy, we show that we have to account for the 1:1 resonance
between the IHB OH stretching and the IHB bending vibration. Furthermore, low
frequency vibrations can greatly alter the spectra and for the correct description of the
observed spectra the van der Waals stretching vibration between OH- and solvating
H 2 O molecule have to be considered. However, in this storngly coupled system, the
observed spectra is very broad and making assignements is very arbitrary.
In the Argon solvated proton system, the sharper peaks allows for a stringent test
to validify the accuracy of the caculation. In this system, we have to consider all the
stretching and bending vibration along with the internal rotation of the hydronium ion.
All these vibrations are required to assign the detailed subtle features seen in the
experimental spectra in the region of 1500 to 3800 cm-1.
[1] M. Morita, and K. Takahashi, Physical Chemistry Chemical Physics 15, 114124 (2013).
[2] M. Morita, and K. Takahashi,Physical Chemistry Chemical Physics, 15,
14973-14985.
Contact: kt@gate.sinica.edu.tw
92
Contact: khchew@um.edu.my
93
Molecular hydrogen is highly compressible, due to its weak van der Waals potential.
With the robust graphene wall, a carbon nanotube could stand up to pressure of 40
GPa. Carbon nanotubes are therefore ideal containers to store hydrogen in high
pressure, but the challenge is to design a nano-valve that could be open and closed in
a non-destructive way. I shall present the designs made in our group, as well as
simulation results on such nano-valves.1-4
References:
1.
H. Y. Chen, D. Y. Sun, X. G. Gong and Z.-F. Liu, Angewandte Chemie-International
Edition 52 (7), 1973-1976 (2013).
2.
D. Y. Sun, H. Y. Chen, J. W. Liu, X. G. Gong and Z.-F. Liu, Phys. Rev. B 79 (3),
0033403 (2009).
3.
D. Y. Sun, J. W. Liu, X. G. Gong and Z.-F. Liu, Phys. Rev. B 75 (7), 075424 (2007).
4.
X. Ye, X. Gu, X. G. Gong, T. K. M. Shing and Z.-F. Liu, Carbon 45 (2), 315-320
(2007).
94
95
In the field of materials science, researcher start from synthesizing and characterizing
the physical properties of a series of similar materials. Then, by analyzing the
multivariate correlations between the features describing the synthesized materials
and the corresponding derived physical properties, researchers propose hypotheses for
explaining the nature of the materials and design the materials. In a general term, the
task of materials design is to clarify these correlations and to determine a strategy to
modify the materials to obtain desired properties. However, such multivariate
correlations are usually hidden and difficult to uncover or predict by experiments or
experience.
Motivated by using data mining to promote the materials design process, we develop
several methods to quantitatively model families of materials by sparse modeling,
using their experimental data. The key idea of our methods is to use multiple linear or
nonlinear regressions [1], [2] with regularization technique to solve the sparse
approximation problem on the space of structural and physical properties of materials.
We use cross-validation to consistently and quantitatively evaluate the conditional
relations of each feature on to the target features which we focus on. Analytical
formulas representing relations between the target features and the other features of
materials can also be reconstructed using on the obtained sparse model. The proposed
method can extract from experimental data significant information for the
comprehension of the physics relating to the materials, but also valuable for the
guidance of effective material design.
Contact: dam@jaist.ac.jp
96
This research project is part of a broad material science program now being
developed jointly by the University of Saskatchewan and the Canadian Light Source.
A main objective is to computationally explore for novel structures and properties of
crystalline solids, and to develop new theoretical methods for synchrotron-based
material science studies. To this end, we are developing a new suite of theoretical
methods for crystalline structural prediction, taking the advantages of high
performance computations, to accurately determine new and practically achievable
geometries of materials formed under diverse physical conditions. Several significant
applications will be shown that highlights the critical guidance our methods can
provide for the synchrotron-based material studies.
Contact: yansun.yao@usask.ca
97
Abstract
The reaction dynamics for C-X dissociation within XH 2 C-CCH (ads) (X=Br) and
X-CCCH 3(ads) (X=I) adsorbed on the Ag(111) surface has been investigated by
combining density functional theory (DFT)-based molecular dynamics simulations
with short-time Fourier transform (STFT) analysis of dipole moment autocorrelation
function (DMAF). The initial adsorbed XH 2 C-CCH (ads) will undergo dynamic
fluctuation leading to the final parallel orientation of XH 2 C-CCH (ads) to cause the
C-X scission and then it immediately transforms from propargyl form
(H 2 C-CCH (ads) ) into allenyl form (H 2 C=C=CH (ads )) adsorbed on the Ag(111) surface
at 150K. On the other hand, the initial adsorbed X-CCCH 3(ads) will also undergo
dynamics fluctuation leading to the final parallel orientation of X-CCCH 3(ads) to
cause the C-X scission and it remains as acetylide form (CCCH 3(ads) ) without further
transforming into allenyl form (H 2 C=C=CH (ads) ) adsorbed on the Ag(111) surface at
150K. To further investigate the evolution of different vibrational modes of
XH 2 C-CCH (ads) and X-CCCH 3(ads) along their C-X dissociation pathways, the
STFT analysis is performed to illustrate that 1) the major IR active peaks of
XH 2 C-CCH (ads) such as vCH 2 (2956 cm-1(s) and 3020 cm-1(as)), vCH (3320 cm-1)
and vCC (2150 cm-1) gradually vanish as the rupture of C-X bond occurs and then
the resulting IR active peaks such as C=C=C (1812 cm-1), -CH 2 (780 cm-1) and
-CH (894 cm-1) appear due to the formation of H 2 C=C=CH (ads) which are in a good
agreement with experimental reflection adsorption infrared spectrum (RAIRS) at
temperature of 110K and 200K, respectively, and 2) the major IR active peak of
X-CCCH 3(ads) such as CC (2190 cm-1) will gradually redshift into CC (2038
cm-1) as the rupture of C-X bond occurs due to the formation of CCCH 3(ads) which is
also in a good agreement with the RAIRS at temperature of 110K and 200K,
respectively.
98
After 4 years from the big tsunami attaked Tohoku area in Japan, still there
remains a large amount of garbages. They have been collected and moved to limited
areas and classified as stones, steels, woods, etc., and among them there are a large
amount of electronic circuit boards, which contain expensive metals that should be
extracted and reused. We have been trying to extract such metals by using ionic
liquid experimentally and theoretically. The ionic liquid is functionalized by
attaching ligands for extraction of specific metal element, and is called task specific
ionic liquids (TSIL).
Since the properties of TSIL varies strongly as a function of temperature and not
easy to be understood experimentally: especially temperature dependence of viscosity
and hydrophobicity are difficult to be estimated. We have developed a new
theoretical method based on molecular dynamics and hydrodynamics to determine
theoretically the viscosity in TSIL, and successfully applied to compute for several
TSIL.
Among metal extraction studies, up to the present Rh has been the worst to be
extracted efficiently from
garbage in industry. We
studied the properties of
Rh and proposed a new
TSIL,
which
atomic
structure is shown on the
right and is expected to be
suitable for Rh extraction
compared to existing
industrial methods.
In the talk, I will present the recent works on this interesiting new materials, ionic
liquid, for metal extraction from garbage.
The author is thankful to the Tohoku Innovation Materials Technology Initiatives for
Reconstruction for the support of this research. He also is greatful to the HPCI
project for the supply of supercomputer power as the grant ID hp150076, and the
Russian Megagrant Project No.14.B25.31.0030 New energy technologies and energy
carriers .
Contact: kawazoe@imr.edu
99
POSTER PRESENTATIONS
100
The energy of air flow is renewable and exists everywhere. It can drive the
piezoelectric energy harvester to vibrate for harvesting energy. Inspired by the
stimulation vibration by air flow and its complicated aerodynamic response, this
paper presents the constructive vibration modes for the energy harvesting of single
piezoelectric flag (SPF) and multi-piezoelectric flags (MPF) in a uniform flow. The
dynamic response and energy harvesting of SPF and MPF are investigated by a 2Dnumerical method. This method is fully coupled fluid-structure-electric (FSE) by
using the immersed boundary-lattice Boltzmann method coupled with Euler-Bernoulli
beam and piezoelectric theory. As an application, the dynamic characteristics of a
single piezoelectric flag at stable state is described, including the flapping amplitude,
frequency, vibration mode, and output voltage. In terms of the MPF, the results show
that in-phase vibration mode as the constructive vibration modes for the energy
harvesting of the MPF can be obtained in one row, one column, three rows and three
columns (33) and five rows and three columns (53) matrix arrangement. The
vibration characteristics of the MPF are influenced by the streamwise and spanwise
gap distances. The drag variations are influenced by the interaction between vortices
shedding from the upstream piezoelectric flag and the surrounding the downstream
flags. Constructive in-phase vibration modes demonstrate that stable voltage output of
each piezoelectric flags can be identified. Multi-times electric energy can be
generated using the MPF compared with the single piezoelectric flag in a uniform
flow.
Contact: songrujunok@126.com
101
Ionic Liquids possess unique properties that make them applicable in various fields of
chemistry. The non-volatility, stability and tunable solubility of the ILs make them as
suitable solvents for metal extraction instead of traditional volatile organic solvents.
They are also considered as green solvents due to its less toxic nature. Our research
group focuses on rare metal extraction using different task specific ionic liquids
(TSILs). Previously, we have examined the hydrophobic nature of two different
TSILs that are designed for rare metal extraction using DFT [1].
Recently, our experimental group have synthesized [BMIM][NTF 2 ] IL
functionalized with alkyl amine side chains. Three different ILs are synthesized with
different length of alkyl amine chains namely SAL, MAL, and LAL denoting short,
medium and long alkyl chains as shown below.
In the present work, stable conformers of all the three ILs will be obtained
using DFT. Both VASP and Gaussian09 codes are used for the calculations. The
electronic properties of these three ILs will be examined and results will be presented.
[1] Surya VJ Yuvaraj, Oleg S. Subbotin, Rodion V. Belosludov, Vladimir R.
Belosludov , Kiyoshi Kanie, Kenji Funaki, Atsushi Muramatsu, Takashi
Nakamura, Hiroshi Mizuseki, Yoshiyuki Kawazoe, J. Mol. Liq. 200, 232-237
(2014).
Contact: suryavjy@niche.tohoku.ac.jp
102
The detailed DFT analysis on the BMIM-metal complexes has revealed that
the complexation of BMIM with metal complexes is successful and they are stable.
One can expect the extraction of Pd and Pt ions since there is active interaction
between BMIM and their respective chloroanions.
Contact: suryavjy@niche.tohoku.ac.jp
103
= = .
S is the total entropy difference of electronic, vibrational and solvent reorganization
of a molecule that undergoes intermolecular electronic changes. The objective of this
work is to evaluate the Se of a PIL solution from its vibration entropy. In a PIL the Htransfer initiate the redox reaction which drives the entropy in the solution. The H
redox process was broken down into intermediate states which are neutral, neutral to
ionic transition, ionic state and ionic to neutral transition state. Geometrical
optimization of the PIL molecule was carried out using the exchange-correlation
functional theory GGA-PBE. Then,
250
Hessian evaluation was used to
200
compute molecular entropy. From the
150
results, a large S was found between
different states when PIL undergoes H
100
redox
reaction which directly
50
contributes to a large S e . The value of
0
S was found to be up to 200 J/mol.K
0
200
400
600
800
1000
towards 1000 K (Fig. 1). S of this
Temperature (K)
Fig. 1. The S curve of correspond amine order translates into a S e up to 2
against temperature shows larger difference mV/K. This indicates the potential of
of entropy at higher temperature. Inset is the the H redox is theoretically feasible
and produce large value of S e .
triflic acid as anion in PIL.
S (J/mol.K)
Contact: syafiemahmood@siswa.um.edu.my
104
The ab-initio random structure searching (AIRSS) is a simple yet powerful tool in
searching for structures via density functional theory calculations [1]. In this work,
we utilized this technique to investigate Li binding on monolayer MoS2, and
hydrogen molecule adsorption on Li-MoS 2 system [2]. Our calculations revealed that
Li can be adsorbed up to full coverage without clustering issues, and a modest
diffusion barrier makes the system essential for battery applications. Molecular
hydrogen adsorption on Li-MoS 2 was found to be stable, up to 4.4 wt% on fullycovered Li configuration. It is further showed that hydrogen molecule can be
dissociated at high Li coverage, with minimal energy barrier. These dissociated
hydrogen atoms can diffuse easily to another site, keeping the reaction sites active. It
is proposed that Li-MoS 2 can be an alternative catalyst to expensive rare noble metals
in hydrogen dissociation reactions.
105
The lithium battery industry is undergoing rapid expansion, now dominating the
power source industry for portable consumer electronics. Since the inception of the
first lithium-ion battery, extensive researches have been made to identify potential
anode, cathode and electrolyte materials in order to attain an improved performance.
In order to be considered as a potential cathode material for lithium-ion battery, a
candidate material need to satisfy certain requirements. Such conditions include, the
stability of the structure during the charge and discharge, high ionic and electrical
conductivity, low cost and high energy density. Among the widely studied cathode
materials, olivine-structured phosphate has received much attention since it offers
high operating voltages, large theoretical gravimetric capacity as well as low cost and
non-toxicity. [1] However, its applicability is limited by its low ionic and electrical
conductivity. Recent studies on Li 2 Fe[PO 4 ]F showed that the intercalation of one Li
atom into LiFe[PO 4 ]F is possible with a reversible and stable capacity of 145 mAh
g1.[2] Similarly, Yahia et al., have synthesized and studied Li 9 Mg 3 [PO 4 ] 4 F 3 which
showed a high ionic conductivity in which a 3D lithium pathway was observed. [3]
In this work, with the aid of density functional theory (DFT) calculations, we
have identified the possible lithium diffusion channels and calculated the energy
barriers for Li-ion diffusion in bulk Li 9 Mg 3 [PO 4 ] 4 F 3 . The effect of localized
electrons, occupied or vacant neighboring Li sites and the change in the channel
dimensions on diffusion are also investigated. As expected, the calculated lattice
parameters, unit cell volume and XRD patterns for Li 9 Mg 3 [PO 4 ] 4 F 3 are in good
agreement with experiment value. The calculated voltage was found to be about 4.6 V
with the volume change of 5.8%. It was found that, Li+ migration through the
pentagonal and hexagonal channels running along the c axis in the bulk plays an
important role in determining the overall ionic conductivity of Li 9 Mg 3 [PO 4 ] 4 F 3 .
Moreover, the Li-ion diffusion observed in the system was not a continuous process
but through a series of jump from one site to another. Based on our calculation, the
migration barrier for the most favorable diffusion path was about 0.74 eV in the
hexagonal channel and about 0.81 eV in the pentagonal channel, which is in a good
agreement with the reported experimental value. [3] The Li-ion diffusion between
pentagonal and hexagonal channel is 0.8 eV. The diffusion behavior happened in the
pentagonal and hexagonal channel at the same time.
[1] Islam, M.S. and C.A.J. Fisher, Chem Soc Rev, 43(1): p. 185-204 (2014).
[2] Recham, N., et al., Chem Mater, 22(3): p. 1142-1148 (2009).
[3] Ben Yahia, H., et al., J Mater Chem A , 2(16): p. 5858-5869 (2014).
Contact: jcjiang@mail.ntust.edu.tw
106
Contact: chinlung@ntu.edu.tw
107
Contact: sckim@kist.re.kr
108
The Effect of Different Substitution on Bis(trifluoroborane)benzimidazole Lithium Salts for Battery Electrolytes
Tun Sriana, Ermias Girma Leggesse, and Jyh-Chiang Jiang
Department of Chemical Engineering, National Taiwan University of Science and
Technology, Taipei, Taiwan
LiPF 6, which is a commonly used electrolyte salt, offers electrolyte solutions with
a good electrochemical stability, a superior ion conductivity and thermal stability
when dissolved in binary or ternary solvent systems of cyclic carbonates.[1] However,
LiPF 6 can undergo autocatalytic decomposition into LiF and PF 5 at elivated.[2],[3]
Recently, in order to curcumvent the known problems of this salt, designing lithium
salt by considering substituted heterocyclic anion have been reported. In this work,
we used bis(trifluoroborane)-benzimidazole (BTB-) as parent structure and identify
potential anion candidates by using density functional theory (DFT) calculations.
New anion structures were proposed by considering posible substitution at the C5
position by electron donating (NH 2 , -OCH 3 , -CH 3 ) and withdrawing group (-CF 3 , CN, -NO 2 ). After that, -CH 3 or NO 2 substituted on C2 is combined with molecule
donating and withdrawing group on C5, C6, and C7 to generate derivatives of BTB-.
The influence of different substitutituents on ion pair dissociation energies and
oxidation potentials of the molecules were investigated. Based on our calculation, we
have found that the position and type of substituent on the parent structure
significantly influences the ion dissociation energies and oxidation potentials.
Compared to introduction of electron donating groups, electron withdrawing groups
result in an increase in anion oxidation stability. The most promising anion were
generated by considering electron withdrawing group substitution at C2, C5 and C7
positions.
Among
the
possible
anions,
bis(trifluoroborane)-2,5,7trinitrobenzimidazole with calculated oxidation potential of 5.95 V vs. Li+/Li, can be
a promising candidate for high voltage lithium ion battery.
[1] K. Xu, Chem. Rev. 104, 4303 (2004).
[2] U. Heider, R. Oesten, and M. Jungnitz, J. Power Sources 81-82, 119 (1999).
[3] C.G. Barlow, Electrochem. Solid-State Lett. 2, 362 (1999).
Contact: jcjiang@mail.ntust.edu.tw
109
[1] P.M. Natishan, and W.E. O'Grady, J Electrochem. Soc. 161 C421 (2014).
[2] J. Soltis, Corros. Sci. 90 5 (2015).
110
Contact: jcjiang@mail.ntust.edu.tw
111
112
Contact: chinlung@ntu.edu.tw
113
The giant tunnel magnetoresistance (TMR) [1] and the spin transfer torque (STT)
effect [2] in MgO-based magnetic tunnel junctions (MTJs) have attracted intensive
studies for applications in nonvolatile magnetic random access memories and
magnetic sensors, resulting from the highly spin-polarized density of states on both
left and right FM/MgO interfaces [3], where FM denotes ferromagnetic materials.
The success of MgO-based MTJs points out an important clue for finding alternative
central materials in MTJs.
In this study, the spin transport properties of Co/BeO/Co junctions have been
studied by the first-principles calculation with the non-equilibrium Keldysh Greens
function method. For the first time, we predict that BeO-based magnetic tunnel
junctions exhibit large values of both TMR and STT by tailing its magnetic
configurations between two Fe electrodes. The underlying mechanism can be
understood by the strong (weak) spin-polarized density of states at Co/O (Co/Be)
interface, due to the large (small) electronegativity difference between Fe and O (Be)
ions. The highly asymmetric bias behavior of both TMR and STT also can be found.
Our results suggest that BeO-based MTJ can be a possible candidate for MRAM
applications. This work is supported by the National Science Council of Taiwan
(Contract No. NSC99-2112-M-008-020-MY3)
[1] S. Ikeda et al., Appl. Phys. Lett. 93, 082508 (2008).
[2] C. Wang et al., Nature Phys. 7, 496 (2011).
[3] W. H. Butler et al., Phys. Rev. B63, 172407 (2001)
114
115
References:
[1] Y. Lin and C. Xu, J. Comp. Phys. 225, 1533 (2007).
[2] H. Sun, W. Chen, C. Li, and Y. Chen, Int. J. Bifurcation Chaos 22, 1250085
(2012).
Acknowledgement: The authors are grateful to the University of Malaya for PRPUM Grant
(CG010-2013) and Multimedia University for financial support.
Contact: Kan Yeep, CHOO, Email: kychoo@mmu.edu.my
116
(1)
Nanjia Zhou , K. P., Byunghong Lee , Sheng Hsiung Chang , Boris
Harutyunyan, Peijun Guo, Melanie R. Butler, Amod Timalsina, Michael J. Bedzyk,
Mark A. Ratner, Sureshraju Vegiraju, Shuehlin Yau, Chun-Guey Wu, Robert P. H.
Chang, Antonio Facchetti, Ming-Chou Chen, Tobin J. Marks 2015, 137, 4414.
117
[1] Thomas J. A. Wolf, Dominik Voll, Christopher Barner-Kowollik, AndreasNeil Unterreiner, Macromolecules. 45, 22572266 (2012).
[2] M. Buback, A. Kuelpmann, Macromolecules. 204, 632-637 (2003).
Contact: jcjiang@mail.ntust.edu.tw
118
[1] Q. Chen, J. Li, X. Li, K. Huang, B. Zhou, W. Cai and W. Shangguan, Environ. Sci.
Technol., 46, 11451 (2012)
[2] X. Li, J. Bai, Q. Liu, J. Li and B. Zhou, Sensors, 14, 10680 (2014)
[3] X. Zhang, D. Chandra, M. Kajita, H. Takahashi, L. Dong, A. Shoji, K. Saito,
T. Yui, M. Yagi, Int. J. Hydrogen Energy., 39, 20736 (2014)
[4] H. Simchi, B. E. McCandless, T. Meng, W. N. Shafarman, J. Alloys Compd.,
617, 609 (2014)
[5] Y. Choi, S. Kim, M. Seong, H. Yoo, J. Choi, Appl. Surf. Sci., 324, 414 (2015)
[6] N. Wang, D. Wang, M. Li, J. Shi, C. Li, Nanoscale, 6, 2061 (2014)
119
[1] C. Author, D. Author, and E. Author, Phys. Rev. Lett. 100, 123 456 (2012).
[2] A. Grubisic, Y. J. Ko, H. P. Wang, and K. H. Bowen, J. Am. Chem. Soc. 131,
10783 (2009).
[3] V. T. Ngan, P. Gruene, P. Claes, E. Janssens, A. Fielicke, M. T. Nguyen, and
P. Lievens, J. Am. Chem. Soc. 132, 15589 (2010)
[4] L. Z. Kong, and J. R. Chelikowsky, Phys. Rev. B 77, 073401 (2008)
[5] X. J. Li and K. H. Su, Theor. Chem. Acc. 124, 345 (2009)
120
Tagging messengers (usually stable atoms or molecules) on large ionic clusters can
deliver the vibrational infrared spectra of the bare system well, because charges
delocalize better [1]. Nevertheless, in the small clusters, they perturb the system by
themselves and would not act as a messenger anymore. Infrared Pre-Dissociation
(IR-PD) spectra of the mass-selected ionic cluster H+(CH 3 OH) 13 Ar 02 were observed,
and Ar perturbed the OH stretching motion between 2800 to 3800 cm1.
The observed sharp peaks were analyzed with theoretical simulations in reduced
dimension. We scaned the potential energy surface along several selected normal
coordinates, and constructed the kinetic operator by 11-point finite difference method.
The peak around 3600 cm1 majorly comes from the free OH stretching contrubution,
and the other peak has more features of Ar-bonded OH stretching, see the figure
below. The simulated spectra by using B3LYP/6-31+G(d,p) to calculate the
fundamental transition of covalent bonds were in agreement with experimental results,
but overestimated the interaction between messengers and ionic protonated methanol
clusters.
[1] Okumura, M.; Yeh, L.I.; Myers, J.D.; Lee, Y.T. J. Phys. Chem., 94, 3416 (1990).
hhchuang@phys.sinica.edu.tw
121
It has been widely recognized that Ionic Hydrogen Bond (IHB) plays a significant
role in enzymatic catalysis, acid-base reactions and several processes in the
atmosphere. Over the last few decades, there had been an interest on clusters
involving IHBs. Spectroscopic techniques like Infrared Multiple-Photon Dissociation
(IRMPD) and Infrared Predisociation (IRPD) are used to probe their vibrational
signatures [1]. In this study, we have chosen proton bound dimers of MeOH and
Me 2 O as model systems in understanding the vibrational signature of an IHB. By
adopting a reduced dimensional approach, key normal mode vibrations were chosen.
The potential was constucted by scanning normal mode displacement vectors using
MP2/aug-cc-pVDZ. It was found out that IHB stretch strongly couples with flanking
group motions. The task of assigning the spectral lines was found to be nontrivial due
to the entanglement of the normal modes. Lastly, a comparison between the
experimental spectrum independently measured by both Fridgens and Johnsons is
discussed [2]-[3].
Contact:
jaketan@gate.sinica.edu.tw
jlkuo@pub.iams.sinica.edu.tw
122
Contact: ilikejenny920729@gmail.com
CH2OO +H2O TS
CH2OO +(H2O)2 TS
123
Contact: gets@niic.nsc.ru
124
125
Contact: Ianatul_Khoiroh@nottingham.edu.my
126
Full atomistic molecular dynamics simulation method is used to study the hydrated
bilayers modelled by single and branched chain glycolipids, namely MalC 12 (12%wat),
Mal-C 12 (23%wat),
Mal-C 12 C 8 (R)(25%wat),
MalC 12 C 8 (S)(25%wat), and Mal-C 12 C 8 (RS)(25%wat), in liquid crystalline L phase, in
order to understand their structural and dynamical behaviours subjected to the
variation in temperature, water concentration, chain branching, and chiral isomerism.
The results show that the incremental of hydration level correspondingly increases the
area per lipid due to the penetration of water molecules into the sugar headgroups.
But the single chain glycosides, Mal-C 12 (12%wat) and Mal-C 12 (23%wat), show a
different trend in the area per lipid values. The bimodal distribution of angle between
the chains of lipid with the z-axis for Mal-C 12 (23%wat) shows that the chain tend to
orient near to the headgroup region and its angular distribution of the sugar rings from
the headgroup possibly indicate that the non-reducing sugar ring flip and protrude
into the headgroup region. Looking the behaviour of chain and headgroup, we suggest
the Mal-C 12 (23%wat) system may be begin to shift into a metastable phase where,
the lipids may try to reorient themselves into different assembly structure.
Additionally, our simulation show that the intermolecular hydrogen bonding (HB) for
all the oxygen sites of both the sugar rings in maltose headgroup do not change much
although the bilayers are under the effect of water concentration and temperature. But
the water-lipid HB is dependent to the hydration concentration where, when the
hydration level increases, the water-lipid HB increases too. We found the nonreducing sugars from all bilayer systems rotates faster than the reducing sugar,
because the reducing sugar placed in between the alkyl chain and the non-reducing
sugar which has been hydrated with water. Nonetheless, the presence of
intermolecular HB helps to increase the sugar rings' rotational diffusion. Finally we
found the exocyclic groups from all glycosides rotate much quicker than the sugar
ring itself and there is no chirality effect to the rotational diffusion. Meanwhile, the
order parameter is quite sensitive to the temperature and water concentration and
there is a subtle effect of chirality on the bond order parameter of lipids, especially in
the racemic mixture of bilayer.
Contact: vjramana@gmail.com
127
[1] Akin-Ojo O., Song Y., Wang F., J. Chem. Phys. 129, 064 108 (2008)
Contact: mktsai@ntnu.edu.tw
128
129
Drug Design and Development Research Group, University of Malaya 50603 Lembah
Pantai, Kuala Lumpur Malaysia
130
[1] Lee, H.C.; Hsu, W.C.; Liu, A.L.; Hsu, C.J.; Sun, Y.C., J. Mol. Graphics & Model.
2014, 51, 37-49.
131
The Metastable anions of phosphate groups play important roles in the breaking of
DNA strands. The stabilized Koopmans theorem in long-range corrected density
functional theory is used to investigate the shape resonances of trimethyl phosphite,
trimethyl phosphate, and phosphoryl chloride. In this approach, stabilization is
accomplished by systematically scaling the most diffuse functions in the basis set.
The resonance energies are then identified by investigating the relationship between
the resultant eigenvalues and scale parameter. The detailed characteristics of
resonance orbitals are also analyzed. Results indicate the presence of several lowlying * and * shape resonances. Several shape resonances with strong d
characters have also been identified. These results will help us understand the
bonding and electron transfer in the breaking of DNA strands. [1], [2]
[1] P.D. Burrow, G.A. Gallup, and A. Modelli, J. Phys. Chem. A 112, 4106 (2008).
[2] H.-Y. Cheng and C. W. Chen, J. Phys. Chem. A. 115, 10113 (2011).
Contact: hycheng@thu.edu.tw
132
133
O
H
O
vinyl acetate
III
(por)Co H +
H-abstraction
H
H
O
III
(por)Co
CN
III
(por)Co
H
CN
methacrylonitrile
Co C bond dissociation
O
H
II
(por)Co
H H
CN
H
H H
134
Email: mrprofya@gmail.com
135
Contact: Thanundon_kongnok@hotmail.com
136
Contact: chinlung@ntu.edu.tw
137
Research on 2D materials has grown rapidly over the past several years after the
enormous successful of Graphene. The ongoing project in searching for new 2D
materials near the ionic instability(3D structures are favored), with Graphene placing
at the first spectrum of covalent bonded system, is presented. By applying density
functional theory, we investigated the monolayer 1H polytype alkaline earth halides.
In this study, we focused on the new candidate for 2D materials, their 1H structural
properties, band structures using LDA and PBE functional compared with the
reported 1T structure [1]. We found that monolayer 1H alkaline earth metal halides
possess electronic structure ranging from insulator to semiconductor with the indirect
bandgap of around a few eV.
[1] Shi-Hsin Lin and Jer-Lai Kuo, Phys. Chem. Chem. Phys., 2014, 16, 20763.
Contact: Longnguyenqtr@gmail.com
138
The gas separation properties of porous graphene (PG) membrane on SiO 2 substrate
for simple molecules (H 2 , O 2 , and CO 2 ) under pressure have been investigated by
using the first-principles density functional theory. The van der Waals interaction
was taken into account by using Grimmes force field (PBE-D2) approach [1]. The
deformation of the membrane is described by Henckys solution [2] for the clamped
circular membrane subjected to a pressure difference across the membrane. It was
found that the diffusion barrier decreases with increasing pressure for H 2 , O 2 and
CO 2 . The pressure difference across the membrane can effectively increase the
diffusion rate of the studied molecules, H 2 , O 2 , and CO 2 by up to 4, 8, and 12 orders
of magnitude, respectively (in the pressure range of 0-5 MPa). The selectivity or
relative diffusion rate of PG for the diffusion of H 2 , O 2 , and CO 2 molecules at p =
5 MPa relative to the CO 2 diffusion rate at p = 0 MPa are 1024, 1019, and 1012,
respectively. The results suggest controllable gas separation properties of PG by
applying a pressure different across the membrane.
Contact: y.suwan09@gmail.com
139
[1] Chia-Liang Sun, Jui-Shiang Tang, Nicolas Brazeau, Jhing-Jhou Wu, Spyridon
Ntais, Chung-Wei Yin, Hung-Lung Chou, Elena A. Baranova, Electrochimica Acta,
in-press (2015).
Corresponding author: HLCHOU@mail.ntust.edu.tw
Contact: B10330205@mail.ntust.edu.tw
Acknowledgement:
We thank the NCHC and NTUST for providing massive computing time. Financial
support from the National Science Council under Contracts No. NSC 102-2221-E011-025 and MOST 103-2221-E-011-041 are also gratefully acknowledged.
140
From the production in the gas phase by Prinzbach[1], the C 20 as the smallest fullerene has
been attracted considerable attention among scientists. In the following year, Wang et
al[2]sucessfully synthesized the solid phase of C 20 using ion beam irradiation method and
found that the fullerene C 20 behave as the building block of hexagonal crystal. In addition, Jo
et al. [3] predicted the magnetism in C 20 cage structure due to its pentagon-bunching
structure.
To investigate the underlying mechanism of the magnetism of fullerene C 20 cage structure,
we employed the density functional theory (DFT) within thenonequilibrium Keldysh Greens
function (NEGF) formalism to study the spin-polarized density of states of the isolated
nonmagnetic C 60 and C 20 bowl-like molecules, which are truncated by the mixture of
pentagons and hexagons as shown in Figs. 1(a) and (b), and of the isolated magnetic C 20 cage
and C 15 bowl-like molecules, which exhibit purely pentagon-bunching structure as shown in
Figs. 1(c) and (d). For the C 15 bowl-like structures, the spin-polarized molecular levels are
mainly contributed by those C atoms on the zigzag edge, while, for the C 20 cage structure,
all molecular levels are spin-polarized resulting from the ziazag boundaries between
pentagons. Such zigzag-boundary induced magnetic properties of C 20 cage and C 15 bowl-like
molecule can be analog to the graphene nanoribbon with zigzag edges [4]. Moreover, the
non-magnetic and insulating properties of C 60 and C 20 bowl-like molecules can be attributed
to the mixture of zigzag and armchair boundaries between hexagon and pentagons.(Contract
No. NSC 102-2112-M-008-004-MY3)
(a)
(b)
(c)
(d)
141
Composite of Carbon nano-tube (CNT) and metallic atoms have received much
attention in academia and industry. For example, it is reported that composites of
CNT and Cu atoms shows high current capacity [1]. We surveyed behavior of a few
ten metallic atoms (ex. Ag, Cu, Zn) around CNT with plane-wave DFT simulations
using Quantum Espresso (PWscf) [2]. In our DFT structural relaxation starting from
randomly placed Ag atoms around CNT, sheet like structures are often observed. On
the other hand, for the cases of Cu, sheet-like structure is not observed although
aggregates are observed. Thus, we emerged a (first) hypothesis that ring-like sheet of
Ag atoms with wrapping CNT (shown in Figure 1) becomes stable or meta-stable. As
second hypothesis, we expected that larger ring-like sheet of Ag atoms is more stable.
To confirm these hypotheses, we studied stabilities of various Ag sheets wrapping
CNT. We estimated total energies of these Ag sheets and a cluster (a 3d aggregate) of
Ag atoms which is not wrapping CNT but placed beside CNT.
As the first test, we performed structural relaxation starting from a single ring of
Ag atoms wrapping (5,5)-CNT of 100 Carbons under the periodic boundary
conditions. After structural relaxation, only cases of 14, 15 and 16 Ag atoms keep
ring structure. Total energy is larger than that of aggregates of Ag atoms. For 14 Ag,
the difference is 0.66 Ry (=-2167.679Ry+2168.336Ry) and not negligible small. For
1 pico-sec DFT-MD simulations under 200 K, it seems to be keeping ring structure.
In this paper, we made simulation models using rings or a spiral of Ag atoms as
shown Figure 3. There are two types of bond orientations which depend on spacing of
neighboring rings or a spiral as shown in Figure 4. For example sheets of 45 Ag
atoms can be made of 5 rings of 9 Ag with bonds like Fig 4 (above) or 3 rings of 15
Ag with Fig 4 (below). We examined various cases of various number of Ag atoms.
As result, total energy of a 3d aggregate besides CNT seems to be always smaller
than that of sheet-like structures of Ag atoms wrapping CNT. Here, the difference is
about 1 Ry for 45 Ag atoms. Moreover, both cases of 45 Ag atoms cannot keep ringlike sheet structure by 1 pico-sec DFT-MD with 50K. It means that ring-like sheet
structure wrapping CNT is unstable than a single ring. Thus, for the first hypothesis,
we concluded a ring of Ag atoms is meta-stable. We refuted the second hypothesis.
Figure 1 Snapshot of Ag
sheet wrapping CNT
142
143
144
Contact: hlchou72@gmail.com
Acknowledgement:
We thank the NCHC for providing massive computing time. Financial support from
the National Science Council under Contracts No. NSC 102-2221-E-011-025 and
MOST 103-2221-E-011-041 are also gratefully acknowledged.
145
[1] Pala, M.; Ugolini, D.; Ceppi, M.; Rizzo, F.; Maiorana, L.; Bolognesi, C.;
Schilir, T.; Gilli, G.; Bigatti, P.; Bono, R.; Vecchio, D, 32 121-126 (2008).
[2] IARC Monographs on the Evaluation of Carcinogenic Risks to Humans,WHO,
Lyon 88, (2006).
Contact:jcjiang@mail.ntust.edu.tw
146
[1] X. Cao, Y. Ji, and Y. Luo, J. Phys. Chem. C 119, 1016-1023 (2015).
[2] C. C. Chang, J. J. Ho, Phys. Chem. Chem. Phys. 17, 11028-11035.(2015)
147
Reference
148
149
[1] C. C. Wang, S. S. Siao, and J.-C. Jiang, J. Phy. Chem. C 116, 6367 (2012).
Contact: jjh@ntnu.edu.tw
150
In recent years, large number of petroleum is used in the transportation industry. These
petroleum products contain nitrogen in heterocyclic structures comprising pyridine and
pyrrole ring system.[1] The ammonia has a high hydrogen content (17.7 wt.%) and high
energy density (3000 Wh/kg). Therefore NH 3 provides a promising mode of the transfer and
stored of hydrogen for its on-site generation.[2] Therefore in our study, we interested
hydrogenation nitrogen gas to form NH 3 . The adsorption and hydrogenation behavirs of
nitrogen gas on W(111) surface have been studied by employing spin-polarized density
function theory calculations (DFT) with Vienna ab initio Simulation Package (VASP). In this
work, three adsorption sites of the W(111) surface were considered, such as top (T), 3-foldshallow (S) and 3-fold-deep (D) sites. The most stable structures of N 2 and each N x H y
species on the W(111) surface have been predicted. The hydrogenation process were studied
with nudged-elastic-band (NEB) method, which was applied to locate transition structures,
and minimum energy pathways (MEP), which were constructed accordingly. Vibrational
frequencies of the adsorbed structures were analyzed by diagonalizing the hessian matrix of
selected atoms within the VASP approach. In our calculation, we find the rate-determing step
is at the TS1 with the activition energy of 40.9 kcal/mol. All the information predicted
about the reaction mechanism, the catalytic activity of various surface sites, would be
difficultly to achieve with experimental measurements, indicating that the periodic
DFT calculations might play a essential role in the future strategic design of highperformance catalytic surfaces for the hydrogenation of N 2 .
Contact: chl3@faculty.pccu.edu.tw
151
We used both density functional theory (DFT) calculation and classical grandcanonical Monte-Carlo (GCMC) simulations to investigate the theoretical hydrogen
storage capacity on the K-intercalated graphite oxide (KGO). Depending on the
synthesis process, interlayer distance of graphite oxide (GO) can be varied by
controlling the functional group density or introducing alkali metal ion. DFT
calculations show that average hydrogen binding potential inside the KGO layer is
increased by the dipole interaction and small hybridization between hydrogen
molecule and functional groups. Introducing alkali metal ions inside the GO layers
further increases average binding potential by ~0.1eV and enlongates interlayer
distance.
In the grand-canonical Monte-Carlo simulations, we used DFT calculation fitted H 2 KGO and H 2 -H 2 interaction potential and simulation results are understood by
equilibrium of interacting gases in the quasi 2-dimensional potential well inside the
KGO layers. Hydrogen storage capacity of KGO reaches 3wt% at 300K and 10MPa.
Our computational study suggests the best way of synthesizing the optimal chemical
and atomic structure of KGO for hydrogen storage medium.
152
The increasing demand for energy supply in global civilization and rising population make
human to explore more energy resources. [1] The search for new materials that can withstand
tough demands of practical hydrogen storage for use in automotive transportation is currently
receiving great deal of attention from the scientific community.[2] In this work, the hydrogen
storage capacity of transition metals decorated boron doped tetrahedral silsesquioxane
frameworks (B-TSF) are investigated using first principles density functional theory
calculations. We show that boron substitution into the benzene ring of tetrahedral
silsesquioxane framework (TSF) linker substantially enhances the transition metals
adsorption energy to the linker as well as maintains stable hydrogen adsorption energy to
transition metals. It is found that average hydrogen binding energies in Sc, Ti and V
decorated B-TSF are 0.29 eV, 0.40 eV and 0.57 eV respectively with decent gravimetric
density of 7, 5.6 and 5.44 wt%. Free energy calculations are also carried out to estimate the
working temperature and pressure for hydrogen storage using TSF.
Fig. B-TSF and Temperature dependence of average adsorption energy with Gibbs free energy correction for MB-TSF (M= Sc, Ti and V) at a) 100 bar
References:
153
Current state-of-the-art materials-related calculations typically employ the KohnSham density-functional theory (DFT), commonly using the local-density and
generalized gradient approximations for the exchange-correlation (xc) functional.
These (semi-)local xc functionals have demonstrated to be very successful in
describing the local atomic geometry and energetics of various materials ranging
from gases, liquids, and bulk solids. The level of accuracy in such DFT-based
approaches to studying the electronic structure of these materials, however, largely
depends not only on the employed approximation to the xc potential but also upon the
system which is being investigated. The difficulties, for instance, in arriving at a
reasonable description of van der Waals (vdW) interactions by such DFT-based
models, is to date a big challenge. This stems from the well-known fact that such
vdW interaction is intrinsically a non-local correlation effect which is not captured in
the commonly deployed (semi-)local xc functionals. In this work, using various
flavours of vdW-corrected DFT xc functionals, we systematically study the bulk and
surface properties of various pristine metals (consisting a range of fcc, bcc, and hcp
metals), and critically assess the reliability of the different vdW-corrected DFT
methods in describing these important physio-chemical properties.
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Contact: sc.batjargal.s@gmail.com
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We studied the structure and magnetic properties of ZnCoO alloy configurations via
spin-polarized density functional theory (DFT). For the hexagonal wurtzite
Zn 0.5 (Co) 0.5 O, we used a 1 x 1 x 1 ZnO unit cell in a 4-atom bilayer configuration,
with one Zn atom replaced by Co. In the similar manner, we utilized a 1 x 1 x 1 CoO
rocksalt structure, with four Co atoms replaced with Zn to obtain Co 0.5 (Zn) 0.5 O. We
found that the original ZnO lattice did not change appreciably upon Co alloying, with
around 2% compression, and thus the structure remains robust and atoms bond
stronger. This is complemented by Zn 0.5 (Co) 0.5 Os stronger bulk cohesive energy per
formula unit (8.29 eV) compared to bulk ZnO (7.05 eV). Additionally, minimal
charge redistribution between the metal atoms and oxygen is observed. On another
note, a volume expansion of 3% was observed for Co 0.5 (Zn) 0.5 O, implying the
formation of weaker bonds between atoms. The calculated bulk cohesive energy per
formula unit for CoO is 9.47 eV, quite larger than that of Co 0.5 (Zn) 0.5 O at 8.07 eV.
Lastly, our calculations showed that the net magnetization of ZnO upon Co alloying
is enhanced significantly, while the reverse is true for Zn-alloyed CoO. The results
suggest that Zn 0.5 (Co) 0.5 O is more stable in hexagonal wurtzite structure, and could
be a better controllable ferromagnetic material for spintronics applications.
Contact: asantos@nip.upd.edu.ph
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Department of Physics and Astronomy, Seoul National University, Seoul, 151742, Republic of Korea
When a film on a substrate is heated, due to thermal expansion mismatch, cracks may
form in the film. The crack is sometimes oscillatory and can be controlled to
propagate on a pattern [1, 2] or void remained by removing the pattern. The aim of
this study was to investigate its mechanism. The oscillatory propagation of the cracks
was calculated by the extended finite element method. The oscillatory path of
propagating crack was accurately reproduced. We suggest that the crack is confined
on the void because the crack turns away from the boundary of void, an area
effectively softer than the outside. This controlled formation of cracks has potential
use in the nanopatterning of electronics and microfluidics.
[1] D. Kim, P. Makaram, and C. V. Thompson, Appl. Phys. Lett. 97, 071902
(2010).
[2] B. Chen, and D. A. Dillard, Int. J. Solids Struct. 38, 6907-6914 (2001).
Contact: jjhjm17@snu.ac.kr
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scheme was generalized to calculate the singlet fission coupling. The largest coupling
strength obtained was 14.8 meV for two pentacenes in a crystal structure, or 33.7
meV for a transition-state structure, which yielded singlet fission lifetime of 239 or 37
fs, generally consistent to experimental result (80 fs). Test results with other
polyacene molecules are similar. We found that the charge on one fragment in the S1
diabatic state correlates well with FSD coupling, indicating the importance of the CT
component. When the CT state energy is lower and close to S 1 state, it is likely to
have a better singlet fission coupling. The FSD approach is a useful first-principle
method for singlet fission coupling, without the need to include the CT component
explicitly.
[1] Chou-Hsun Yang and Chao-Ping Hsu, J. Phys. Chem. Lett. 6, 1925 (2015).
Contact: jeffyang@sinica.edu.tw
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Photovoltaic devices have great potential in harvesting solar energy.1 In organic solar
cells, the role of the donor-acceptor heterojunction is critically important; here optical
excitation leads to charge separation (CS) and subsequently, photocurrent generation.
Charge recombination (CR) may also happen, which reduces the overall efficiency of
the device. After light absorption, the singlet excitation of a pentacene can achieve CS
at the interface, or it may also undergo singlet fission and produce two triplet excitons,
which may further undergo CS at the interface.2 In this work, we study charge
transfer processes at the pentacene-C 60 interface, including CS rates in both singlet
and triplet surfaces, and the CR rate back to the ground state. We first constructed two
different pentacene-C 60 interfacial structures by force field optimization.3 With
pentacene-C 60 molecular pairs derived from the structures, we calculate the electronic
couplings of CS and CR reactions. We found that the electron transfer couplings have
a systematic preference on the configurations. Both singlet and triplet CS coupling
prefer to take place in the head-on configurations where the C 60 is located at the top
of the pentacene, whereas CR coupling prefers the ``inserted'' configuration, where
the pentacene is located between two C 60 and is slightly lifted from the layer. In
estimating the electron transfer rates, we found that the interfacial energy shift has a
determining effect. When an interfacial energy derived from experimental results is
included, we found that the calculated triplet CS rate can reach 1013 s-1, while the
singlet CS rate is only about 105 s-1. The CR rate was calculated to be 1011 s-1 for a
singlet ion pair. Our results indicate that triplet CS is fast. Since triplet CS can
proceed after singlet fission, without immediate recombination, it is important for
photovoltaic performance in the pentacene-C 60 system studied.
[1] S. Yoo, B. Domercq, B. Kippelen, Appl. Phys. Lett. 85, 5427 (2004)
[2] W. L. Chan, M. Ligges, A. Jailaubekov, L. Kaake, L. Miaja-Avila, X. Y. Zhu,
Science 334, 1541 (2011)
[3] A. Al-Mahboob, J. T. Sadowski, Y. Fujikawa, T. Sakurai, Surf. Sci. 603, L53
(2009)
Contact: dos@gate.sinica.edu.tw
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