2014 Fiscal Year Research-status Report
| Project/Area Number |
26410013
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| Research Institution | Nagoya University |
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Principal Investigator |
IRLE Stephan 名古屋大学, 理学研究科(WPI), 教授 (00432336)
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| Project Period (FY) |
2014-04-01 – 2017-03-31
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| Keywords | 量子化学分子動力学 / 分子動力学 / Monte Carlo |
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| Outline of Annual Research Achievements |
In this year, we have succeeded in the improvements of parameters for the density-functional tight-binding (DFTB) method for metal nanoparticles containing Fe, Ni, Co, and Cu in combination with C, H, and N. At first, Mr. Aulia Hutama learned both the automatic repulsive parameterization utility described by Bodrog et al. in the Journal of Chemical Theory and Computation, 2011, 7, 2654. He also learned to perform manual parameterization based on the Birch-Murnaghan equation of state. In early 2015, Dr. Liubov Antipina visited us and performed extensive benchmarks on model clusters of different sizes and compositions from DFTB-based molecular dynamics simulations and compared the resulting geometries and energetics/forces by performing first-principles GGA DFT calculations using VASP. We found excellent agreement between DFTB and DFT results. In addition, we located transition states for combination reactions such as HC--CH on the metal nanoparticles using nudged elastic band calculations in both DFT and DFTB approaches, and found satisfactory agreement between them. Thus, the validation stage is now completed for performing on-the-fly, direct kinetic Monte Carlo (flyKMC) simulations of carbon cap nucleation on metal nanoparticles.
The purchase of additional 2 compute nodes with 16 CPU cores using this grant-in-aid was essential to perform these extensive benchmark calculations.
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| Current Status of Research Progress |
Current Status of Research Progress
2: Research has progressed on the whole more than it was originally planned.
Reason
We are within our plan for the 3-year project by having created the necessary validation for DFTB energies and gradients to describe carbon nanomaterial nucleation and growth on transition metal particles.
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| Strategy for Future Research Activity |
We already wrote a preliminary GRRM-DFTB interface, which however requires tuning and modifications for flyKMC. In particular, we wish to replace the current GRRM code by Ohno and Maeda by our own software that can perform limited transition state searches for reactions of interest, such as carbon-carbon bond formation or breaking on metal nanoparticles. Our goals for the year 2015 are to (i) the flyKMC method using at first the existing GRRM tool for testing, and (ii) implement our own GRRM code. In the year 2016 we will then apply our code in new simulations of metal-catalyzed carbon nanotube and graphene growth simulations. The new studies will shed light on the role of defect healing processes previously largely ignored in our QM/MD simulations, and allow the realistic simulations of nanostructure growth.
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Research Products
(13 results)
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[Journal Article] Fabrication and Optical Probing of Highly-Extended, Ultrathin Graphene Nanoribbons in Carbon Nanotubes2015
Author(s)
H. E. Lim, Y. Miyata, M. Fujihara, S. Okada, Z. Liu, Arifin, K. Sato, H. Omachi, R. Kitaura, S. Irle, K. Suenaga, H. Shinohara
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Journal Title
ACS Nano
Volume: Just accepted
Pages: not yet
DOI
Peer Reviewed
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[Journal Article] Locking Covalent Organic Frameworks with Hydrogen Bonds: General and Remarkable Effects on Crystalline Structure, Physical Properties, and Photochemical Activities2015
Author(s)
X. Chen, M. Addicoat, E. Jin, L. Zhai, H. Xu, N. Huang, Z. Guo, L. Liu, S. Irle, D. Jiang
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Journal Title
J. Am. Chem. Soc. (Communication)
Volume: 137
Pages: 3241-3247
DOI
Peer Reviewed
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