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

• Project/Area Number: 19750013
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Physical chemistry
• Research Institution: Institute 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: ¥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.

Research Products

• [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 approach (2009)
  • Author(s): T. Yasuike, K. Nobusada
  • Journal Title: Physical Review B 80
  • NAID: 120005511761
  • 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 approach (2009)
  • Author(s): T.Yasuike
  • Journal Title: Physical Review B 80
  • NAID: 120005511761
  • Peer Reviewed
• [Journal Article] Properties of adsorbates as open quantum systems (2008)
  • Author(s): T. Yasuike, K. Nobusada
  • Journal Title: Surface Science 602 Pages: 3144-3147
  • Peer Reviewed
• [Journal Article] Quasi-diabatic decoupling of Born-Oppenheimer potential energy curves for adsorbate-metal surface systems (2008)
  • Author(s): T. Yasuike, K. Nobusada
  • Journal Title: Chemical Physics Letters 457 Pages: 241-245
  • Peer Reviewed
• [Journal Article] Quasi-diabatic decoupling of Born-Oppenheimer potential energy curves for adsorbate-metal surface systems (2008)
  • Author(s): T. Yasuike
  • Journal Title: Chemical Physics Letters 457 Pages: 241-245
  • Peer Reviewed
• [Journal Article] Lifetime of metastable helium molecule in intense laser fields (2008)
  • Author(s): T. Yasuike
  • Journal Title: Physical Review A 78
  • NAID: 120005511762
  • Peer Reviewed
• [Journal Article] Properties of adsorbates as open quantum systems (2008)
  • Author(s): T. Yasuike
  • Journal Title: Surface Science 602 Pages: 3144-3147
  • Peer Reviewed
• [Journal Article] Quasi-diabatic decoupling of Born-Oppenheimer potential energy curves for adsorbate-metal surface systems (2008)
  • Author(s): T. Yasuike
  • Journal Title: Chemical Physics Letters (in press)
  • Peer Reviewed
• [Journal Article] Open-boundary cluster model for calculation of adsorbate-surface electronic states (2007)
  • Author(s): T. Yasuike, K. Nobusada
  • Journal Title: Physical Review B 76
  • NAID: 120005511763
  • Peer Reviewed
• [Journal Article] Open-boundary cluster model for calculation of adsorbate-surface electronic states (2007)
  • Author(s): T. Yasuike
  • Journal Title: Physical Review B 76
  • NAID: 120005511763
  • 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 model (2010)
  • 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
• [Presentation] Photoinduced coherent dynamics of adsorbates on metal surfaces : Nuclear wave packet simulation with quasi-diabatic potential energy curves obtained by open-boundary cluster model (2010)
  • 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
• [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
• [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
• [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
• [Presentation] Nonadiabatic population dynamics and ionization channel switching of NO in few-cycle intense laser fields (2009)
  • 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
• [Presentation] Photoinduced coherent adsorbate dynamics on metal surfaces: an open system approach (2009)
  • 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
• [Presentation] Photoinduced coherent dynamics on metal surface : an open system approach (2009)
  • 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
• [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
• [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
• [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
• [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
• [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
• [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
• [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
• [Presentation] Open system approach to adsorbate-surface systems: Vibrational decoherence due to electron transfer from adsorbate to surface (2007)
  • 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