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2014 Fiscal Year Research-status Report

ナノ構造形成過程の解明に向けた動的モンテカルロ法

Research Project

Project/Area Number 26410013
Research InstitutionNagoya University

Principal Investigator

IRLE Stephan  名古屋大学, 理学研究科(WPI), 教授 (00432336)

Project Period (FY) 2014-04-01 – 2017-03-31
Keywords量子化学分子動力学 / 分子動力学 / Monte Carlo
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.

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.

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.

  • Research Products

    (13 results)

All 2015 2014 Other

All Journal Article (7 results) (of which Peer Reviewed: 7 results) Presentation (5 results) (of which Invited: 4 results) Remarks (1 results)

  • [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
    • Journal Title

      ACS Nano

      Volume: Just accepted Pages: not yet

    • DOI

      10.1021/nn507408m

    • Peer Reviewed
  • [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
    • Journal Title

      J. Am. Chem. Soc. (Communication)

      Volume: 137 Pages: 3241-3247

    • DOI

      10.1021/ja509602c

    • Peer Reviewed
  • [Journal Article] Insights into carbon nanotube and graphene formation mechanisms from molecular simulations2015

    • Author(s)
      A. J. Page, F. Ding, S. Irle, K. Morokuma
    • Journal Title

      Rep. Prog. Phys.

      Volume: 78 Pages: 036501/1-38

    • DOI

      10.1088/0034-4885/78/3/036501

    • Peer Reviewed
  • [Journal Article] Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method2014

    • Author(s)
      Y. Nishimoto, D. G. Fedorov, S. Irle
    • Journal Title

      J. Chem. Theory Comput.

      Volume: 10 Pages: 4801-4812

    • DOI

      10.1021/ct500489d

    • Peer Reviewed
  • [Journal Article] Direct evidence of active and inactive phases of Fe catalyst nanoparticles for carbon nanotube formation2014

    • Author(s)
      S. Mazzucco, Y. Wang, M. Tanase, M. Picher, K. Li, Z. Wu, S. Irle, R. Sharma
    • Journal Title

      J. Catalysis

      Volume: 319 Pages: 54-60

    • DOI

      10.1016/j.jcat.2014.07.023

    • Peer Reviewed
  • [Journal Article] Quantum dynamics simulations reveal vibronic effects on the optical properties of [n]cycloparaphenylenes2014

    • Author(s)
      V. S. Reddy, C. Camacho, J. Xia, R. Jasti, S. Irle
    • Journal Title

      J. Chem. Theory Comput.

      Volume: 10 Pages: 4025-4036

    • DOI

      10.1021/ct500524y

    • Peer Reviewed
  • [Journal Article] Super-reduced polyoxometalates: Excellent molecular cluster battery components and semipermeable molecular capacitors2014

    • Author(s)
      Y. Nishimoto, D. Yokogawa, H. Yoshikawa, K. Awaga, S. Irle
    • Journal Title

      J. Am. Chem. Soc.

      Volume: 136 Pages: 9042-9052

    • DOI

      10.1021/ja5032369

    • Peer Reviewed
  • [Presentation] Calculation of Charge Carrier Mobility in Covalent Organic Frameworks2014

    • Author(s)
      Stephan Irle
    • Organizer
      XIXth International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP XIX)
    • Place of Presentation
      Taipei, Taiwan
    • Year and Date
      2014-11-11 – 2014-11-17
    • Invited
  • [Presentation] CPP fluorescence and seeded SWCNT growth mechanisms probed in quantum chemical simulations2014

    • Author(s)
      Stephan Irle
    • Organizer
      Fusion Conference “From Carbon-Rich Molecules to Carbon-Based Materials”
    • Place of Presentation
      El Jadida, Morocco
    • Year and Date
      2014-09-22 – 2014-09-25
    • Invited
  • [Presentation] Recent developments for the quantum chemical investigation of systems with high structural complexity2014

    • Author(s)
      Stephan Irle
    • Organizer
      Satellite Meeting “Japan-Russia Joint Symposium - Chemical Theory for Complex Systems” of the International Conference “Molecular Complexity in Modern Chemistry [MCMC-2014]
    • Place of Presentation
      Moscow, Russia
    • Year and Date
      2014-09-13 – 2014-09-19
    • Invited
  • [Presentation] Simulations of dynamic C60-Ih self-assembly cut the Gordian Knot: Coexistence of bottom-up and top-down mechanisms2014

    • Author(s)
      Stephan Irle
    • Organizer
      47th Fullerene-Nanotubes-Graphene General Symposium
    • Place of Presentation
      Nagoya University, Nagoya
    • Year and Date
      2014-09-03 – 2014-09-05
  • [Presentation] Unusual fluorescence from lanthanide-containing endohedral metallofullerenes and metal carbide fullerenes2014

    • Author(s)
      S. Irle, J. Wang, T. Kowalczyk
    • Organizer
      XI GIRONA SEMINAR on Carbon, Metal, and Carbon-Metal Clusters: From Theory to Applications
    • Place of Presentation
      Girona, Spain
    • Year and Date
      2014-06-30 – 2014-07-03
    • Invited
  • [Remarks] "Carbon nanotubes grown in combustion flames"

    • URL

      http://www.researchsea.com/2015.pdf

URL: 

Published: 2016-05-27  

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