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2008 Fiscal Year Final Research Report

Development and Application of Large-scale Parallel QuantumMolecular Dynamics Simulators

Research Project

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Project/Area Number 17064009
Research Category

Grant-in-Aid for Scientific Research on Priority Areas

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionOsaka University

Principal Investigator

MORIKAWA Yositada  Osaka University, 産業科学研究所, 准教授 (80358184)

Co-Investigator(Kenkyū-buntansha) SHIRAI Kouun  大阪大学, 産業科学研究所, 准教授 (60178647)
HAMADA Ikutaro  東北大学, 原子分子材料科学高等研究機構, 助教 (80419465)
YANAGISAWA Susumu  大阪大学, 産業科学研究科, 特任研究員 (10403007)
Project Period (FY) 2005 – 2008
Keywords密度汎関数理論 / シミュレーション / 分子動力学法 / 表面 / 界面 / 半導体
Research Abstract

第一原理分子動力学法プログラムSTATE (Simulation Tool for Atom TEchnology)およびOsaka-2K を開発・拡張し、それらを用いて、半導体テクノロジーやエネルギー、環境問題等で重要となる表面・界面や触媒、半導体不純物、ナノクラスター等の構造や物性を調べ、その物理的背景を明らかにするとともに、新たな物質を設計する指針を与えるための研究を行った。

  • Research Products

    (20 results)

All 2009 2008 2007 2006

All Journal Article (10 results) (of which Peer Reviewed: 10 results) Presentation (10 results)

  • [Journal Article] A new structure of Cu complex in Si2009

    • Author(s)
      K. Shirai, H. Yamaguchi, A. Yanase, and H. Katayama-Yoshida
    • Journal Title

      J. Phys.: Condens. Matter 21

      Pages: 064249

    • Peer Reviewed
  • [Journal Article] Density-functional analysis of hydrogen on Pt(111): electric field, solvent and coverage effects2008

    • Author(s)
      I. Hamada and Y. Morikawa
    • Journal Title

      J. Phys. Chem. C 112

      Pages: 17486-17486

    • Peer Reviewed
  • [Journal Article] First-principles theoretical study of Alq3/Al interfaces: Origin of the interfacial dipole2008

    • Author(s)
      S. Yanagisawa, K.H. Lee, and Y. Morikawa
    • Journal Title

      J. Chem. Phys. 128

      Pages: 244704-1-13

    • Peer Reviewed
  • [Journal Article] Electrode Dynamics from First Principles2008

    • Author(s)
      M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto, and T. Ikeshoji
    • Journal Title

      J. Phys. Soc. Jpn. 77

      Pages: 024802

    • Peer Reviewed
  • [Journal Article] Valence control and metallization of boron by electronic doping2007

    • Author(s)
      H. Dekura, K. Shirai, and H. Katayama-Yoshida
    • Journal Title

      Physica B 401-402

      Pages: 702-705

    • Peer Reviewed
  • [Journal Article] Control of Impurity Diffusion in Silicon by IR Laser Excitation2007

    • Author(s)
      K. Shirai, H. Yamaguchi, and H. Katayama-Yoshida
    • Journal Title

      J. Phys.: Condens. Matter 19

      Pages: 365207-365213

    • Peer Reviewed
  • [Journal Article] Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals2007

    • Author(s)
      K. H. Lee, J.J. Yu, and Y. Morikawa
    • Journal Title

      Phys. Rev. B 75

      Pages: 045402-1-5

    • Peer Reviewed
  • [Journal Article] Ab initio material designof CN for control of DB in a-Si2006

    • Author(s)
      N. Mitsuda, K. Shirai, Y. Morikawa, H. Katayama-Yoshida
    • Journal Title

      Physica B 376-377

      Pages: 240-244

    • Peer Reviewed
  • [Journal Article] 2Crystal stabilities of α- and β-borons2006

    • Author(s)
      A. Masago, K. Shirai and H. Katayama-Yoshida
    • Journal Title

      Physical Review B 73

      Pages: 104102

    • Peer Reviewed
  • [Journal Article] Important role of molecular permanent dipoles of Alq3/Al interface studied from first-principles2006

    • Author(s)
      S. Yanagisawa and Y. Morikawa
    • Journal Title

      Chem. Phys. Lett. 420

      Pages: 523-528

    • Peer Reviewed
  • [Presentation] 界面におけるナノスケールプロセスの第一原理シュミュレーション2009

    • Author(s)
      森川良忠
    • Organizer
      計算科学研究センター・ワークショップ2009「次世代理論化学の新展開と超並列計算への挑戦」
    • Place of Presentation
      自然科学研究機構 岡崎コンファレンスセンター
    • Year and Date
      2009-01-21
  • [Presentation] Electric Field Effect on the Atomic Geometries and Electronic Structures of Adsorbed Molecules on Metal Surfaces2008

    • Author(s)
      Y. Morikawa, H. Jippou, A. Nagoya, I. Hamada
    • Organizer
      The 4th edition of the international workshop on "Electronic Structure and Processes at Molecular-Based Interfaces" (ESPMI IV)
    • Place of Presentation
      Princeton University, USA.
    • Year and Date
      20080610-12
  • [Presentation] First-principles molecular dynamics simulation of H adsorption at the water/Pt(111)2008

    • Author(s)
      Y. Morikawa, I. Hamada, T. Ikeshoji, Y. Okamoto, M. Otani, and O. Sugino
    • Organizer
      Interface", 59th Annual Meeting of the International Society of Electrochemistry
    • Place of Presentation
      Seville, Spain
    • Year and Date
      2008-09-09
  • [Presentation] シリコン中のCu不純物の挙動2008

    • Author(s)
      白井光雲、松川和人、山口宏信
    • Organizer
      第69回応用物理学会学術講演会
    • Place of Presentation
      中部大学(愛媛)
    • Year and Date
      2008-09-05
  • [Presentation] Cu complex in silicon and its photoluminescence2008

    • Author(s)
      K. Shirai, H. Yamaguchi, K. Matsukawa, A. Yanase, and S. Emura
    • Organizer
      International Conference on the Physics of Semiconductors2008 (ICPS2008)
    • Place of Presentation
      Riocentro, Brazil.
    • Year and Date
      2008-07-31
  • [Presentation] Utilization of high pressure for synthesizing superconducting semiconductors:-analysis of Ekimov's method2008

    • Author(s)
      K. Shirai, H. Dekura, and A. Yanase
    • Organizer
      13thHigh Pressure Semiconductor Physics (HPSP13),
    • Place of Presentation
      Hotel Luzeiros, Brazil
    • Year and Date
      2008-07-25
  • [Presentation] Density functional theoretical study of hydrogen on Pt(111) in an electochemical environment2008

    • Author(s)
      I. Hamada, Y. Morikawa
    • Organizer
      International Conference on Quantum Simulators and Design 2008 (QSD2008)
    • Place of Presentation
      日本科学未来館(東京)
    • Year and Date
      2008-06-03
  • [Presentation] First-principles theoretical study of Alq3 on Al and Mg surfaces2008

    • Author(s)
      S. Yanagisawa, K. Lee, and Y. Morikawa
    • Organizer
      International Conference on Quantum Simulators and Design 2008 (QSD2008)
    • Place of Presentation
      日本科学未来館(東京)
    • Year and Date
      2008-06-02
  • [Presentation] Control of Impurity Diffusion in Silicon by IR Laser Excitation2006

    • Author(s)
      K. Shirai, H. Yamaguchi, and H. Katayama-Yoshida
    • Organizer
      Proc. International Conference on Quantum Simulators and Design
    • Place of Presentation
      広島
    • Year and Date
      2006-12-04
  • [Presentation] Atom relaxation of H in silicon2006

    • Author(s)
      K. Shirai, and H. Katayama-Yoshida
    • Organizer
      Proc. 28th Int. Conf. Physics of Semiconductors, Vienna
    • Place of Presentation
      Vienna, Austria
    • Year and Date
      2006-07-24

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Published: 2010-06-10   Modified: 2016-04-21  

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