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Development and applications of open-system electronic structure theory for surface adsorbate molecules

Research Project

Project/Area Number 19750013
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeSingle-year Grants
Research Field Physical chemistry
Research InstitutionInstitute for Molecular Science

Principal Investigator

YASUIKE Tomokazu  Institute for Molecular Science, 計算分子科学研究領域, 助教 (10419856)

Project Period (FY) 2007 – 2009
Project Status Completed (Fiscal Year 2009)
Budget Amount *help
¥3,270,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥570,000)
Fiscal Year 2009: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2008: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2007: ¥800,000 (Direct Cost: ¥800,000)
Keywords電子状態 / 共鳴状態 / 励起状態 / 表面光科学 / 励起状態ダイナミクス / 電子移動 / 電子状態理論 / 量子開放系 / 表面吸着分子 / クラスターモデル / 表面光化学
Research Abstract

We proposed a novel "open-system cluster model" for adsorbate-metal surface systems and applied it to the NO/Pt(111) and Cs/Cu(111) systems. We successfully estimated the potential energy curves for the adsorbate-excited states and the electron-transfer rate from the adsorbates to the metal surfaces. The novel method enables us to discuss elementary processes in photo-functional interfaces from the first principles.

Report

(4 results)
  • 2009 Annual Research Report   Final Research Report ( PDF )
  • 2008 Annual Research Report
  • 2007 Annual Research Report
  • Research Products

    (26 results)

All 2010 2009 2008 2007

All Journal Article (10 results) (of which Peer Reviewed: 10 results) Presentation (16 results)

  • [Journal Article] Photoinduced coherent adsorbate dynamics on a metal surface: Nuclear wave-packet simulation with quasi-diabatic potential energy curves using an open-boundary cluster model approach2009

    • Author(s)
      T. Yasuike, K. Nobusada
    • Journal Title

      Physical Review B 80

    • NAID

      120005511761

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Photoinduced coherent adsorbate dynamics on a metal surface : Nuclear wave-packet simulation with quasi-diabatic potential energy curves using an open-boundary cluster model approach2009

    • Author(s)
      T.Yasuike
    • Journal Title

      Physical Review B 80

    • NAID

      120005511761

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Properties of adsorbates as open quantum systems2008

    • Author(s)
      T. Yasuike, K. Nobusada
    • Journal Title

      Surface Science 602

      Pages: 3144-3147

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Quasi-diabatic decoupling of Born-Oppenheimer potential energy curves for adsorbate-metal surface systems2008

    • Author(s)
      T. Yasuike, K. Nobusada
    • Journal Title

      Chemical Physics Letters 457

      Pages: 241-245

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Quasi-diabatic decoupling of Born-Oppenheimer potential energy curves for adsorbate-metal surface systems2008

    • Author(s)
      T. Yasuike
    • Journal Title

      Chemical Physics Letters 457

      Pages: 241-245

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Lifetime of metastable helium molecule in intense laser fields2008

    • Author(s)
      T. Yasuike
    • Journal Title

      Physical Review A 78

    • NAID

      120005511762

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Properties of adsorbates as open quantum systems2008

    • Author(s)
      T. Yasuike
    • Journal Title

      Surface Science 602

      Pages: 3144-3147

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quasi-diabatic decoupling of Born-Oppenheimer potential energy curves for adsorbate-metal surface systems2008

    • Author(s)
      T. Yasuike
    • Journal Title

      Chemical Physics Letters (in press)

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Open-boundary cluster model for calculation of adsorbate-surface electronic states2007

    • Author(s)
      T. Yasuike, K. Nobusada
    • Journal Title

      Physical Review B 76

    • NAID

      120005511763

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Open-boundary cluster model for calculation of adsorbate-surface electronic states2007

    • Author(s)
      T. Yasuike
    • Journal Title

      Physical Review B 76

    • NAID

      120005511763

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Presentation] Photoinduced coherent dynamics of adsorbates on metal surfaces: Nuclear wave packet simulation with quasi-diabatic potential energy curves obtained by open-boundary cluster model2010

    • Author(s)
      T. Yasuike, K. Nobusada
    • Organizer
      69th Okazaki Conference "New Frontier in Quantum Chemical Dynamics"
    • Place of Presentation
      岡崎コンファレンスセンター
    • Year and Date
      2010-02-23
    • Related Report
      2009 Final Research Report
  • [Presentation] Photoinduced coherent dynamics of adsorbates on metal surfaces : Nuclear wave packet simulation with quasi-diabatic potential energy curves obtained by open-boundary cluster model2010

    • Author(s)
      安池智一
    • Organizer
      69^<th> Okazaki Conference "New Frontier in Quantum Chemical Dynamics"
    • Place of Presentation
      岡崎コンファレンスセンター(愛知県)
    • Year and Date
      2010-02-23
    • Related Report
      2009 Annual Research Report
  • [Presentation] レーザー場強度に依存したNOのイオン化チャネルの変化:非断熱状態遷移ダイナミクスの観点から2009

    • Author(s)
      安池智一
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋大学(愛知県)
    • Year and Date
      2009-09-24
    • Related Report
      2009 Annual Research Report
  • [Presentation] 量子開放系クラスターモデルの実在表面吸着系への適用2009

    • Author(s)
      安池智一, 信定克幸
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋大学
    • Year and Date
      2009-09-23
    • Related Report
      2009 Final Research Report
  • [Presentation] 量子開放系クラスターモデルの実在表面吸着系への適用2009

    • Author(s)
      安池智一
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋大学(愛知県)
    • Year and Date
      2009-09-23
    • Related Report
      2009 Annual Research Report
  • [Presentation] Nonadiabatic population dynamics and ionization channel switching of NO in few-cycle intense laser fields2009

    • Author(s)
      安池智一
    • Organizer
      第25回化学反応討論会
    • Place of Presentation
      大宮ソニックシティ(埼玉県)
    • Year and Date
      2009-06-02
    • Related Report
      2009 Annual Research Report
  • [Presentation] Photoinduced coherent adsorbate dynamics on metal surfaces: an open system approach2009

    • Author(s)
      T. Yasuike, K. Nobusada
    • Organizer
      日本化学会第89春期年会(2009)アジア国際シンポジウム
    • Place of Presentation
      日本大学
    • Year and Date
      2009-03-29
    • Related Report
      2009 Final Research Report
  • [Presentation] Photoinduced coherent dynamics on metal surface : an open system approach2009

    • Author(s)
      T. Yasuike
    • Organizer
      日本化学会第89春期年会(2009)アジア国際シンポジゥム
    • Place of Presentation
      日本大学
    • Year and Date
      2009-03-29
    • Related Report
      2008 Annual Research Report
  • [Presentation] 金属表面吸着種の光誘起コヒーレント振動の新しい励起メカニズム-量子開放系クラスターモデルによる核波束ダイナミクス-2008

    • Author(s)
      安池智一, 信定克幸
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡国際会議場
    • Year and Date
      2008-09-27
    • Related Report
      2009 Final Research Report
  • [Presentation] 金属表面吸着種の光誘起コヒーレント振動の新しいメカニズム-量子開放系クラスターモデルによる核波束ダイナミクス-2008

    • Author(s)
      安池智一
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡国際会議場
    • Year and Date
      2008-09-27
    • Related Report
      2008 Annual Research Report
  • [Presentation] 表面吸着種の光誘起コヒーレント振動の励起メカニズム:量子開放系クラスターモデルによるアプローチ2008

    • Author(s)
      安池智一, 信定克幸
    • Organizer
      第11回理論化学討論会
    • Place of Presentation
      慶應義塾大学
    • Year and Date
      2008-05-22
    • Related Report
      2009 Final Research Report
  • [Presentation] 表面吸着種の光誘起コヒーレント振動の励起メカニズム : 量子開放系クラスターモデルによるアプローチ2008

    • Author(s)
      安池智一
    • Organizer
      第11回理論化学討論会
    • Place of Presentation
      慶應義塾大学
    • Year and Date
      2008-05-22
    • Related Report
      2008 Annual Research Report
  • [Presentation] 量子開放系クラスターモデルによる表面吸着種の光誘起振動励起過程の核波束ダイナミクス2008

    • Author(s)
      安池智一, 信定克幸
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学
    • Year and Date
      2008-03-23
    • Related Report
      2009 Final Research Report 2007 Annual Research Report
  • [Presentation] 量子開放系クラスターモデルによる表面吸着種の電子移動誘起でコヒーレンス2007

    • Author(s)
      安池智一, 信定克幸
    • Organizer
      第1回分子科学討論会
    • Place of Presentation
      東北大学
    • Year and Date
      2007-09-20
    • Related Report
      2009 Final Research Report
  • [Presentation] 量子開放系クラスターモデルによる表面吸着種の電子移動誘起デコヒーレンス2007

    • Author(s)
      安池 智一
    • Organizer
      第1回分子科学討論会
    • Place of Presentation
      東北大学
    • Year and Date
      2007-09-20
    • Related Report
      2007 Annual Research Report
  • [Presentation] Open system approach to adsorbate-surface systems: Vibrational decoherence due to electron transfer from adsorbate to surface2007

    • Author(s)
      T. Yasuike, K. Nobusada
    • Organizer
      International Symposium on "Molecular Theory for Real Systems"
    • Place of Presentation
      京都大学
    • Year and Date
      2007-07-27
    • Related Report
      2009 Final Research Report

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Published: 2007-04-01   Modified: 2016-04-21  

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