Theory of local-electron dynamics on metal surfaces induced by near-field excitation

• Project/Area Number: 21350018
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Institute for Molecular Science
• Principal Investigator: NOBUSADA Katsuyuki 分子科学研究所, 理論・計算分子科学研究領域, 准教授 (50290896)
• Co-Investigator(Kenkyū-buntansha): YASUIKE Tomokazu 分子科学研究所, 理論・計算分子科学研究領域, 助教 (10419856)
• Project Period (FY): 2009 – 2012
• Project Status: Completed (Fiscal Year 2012)
• Budget Amount: ¥13,130,000 (Direct Cost: ¥10,100,000、Indirect Cost: ¥3,030,000); Fiscal Year 2012: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000); Fiscal Year 2011: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000); Fiscal Year 2010: ¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000); Fiscal Year 2009: ¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
• Keywords: 近接場光 / 電子ダイナミクス / 局所的電子構造 / ナノ光応答 / 量子開放系 / 近接場光励起 / ナノ光学理論 / 非平衡電子状態理論 / 金属クラスター / 金属表面 / エネルギー散逸

Research Abstract

We have developed nano-optical response theory for describing local-electron dynamics on metal surfaces and a computational method based on the theory in an effort to understand near-field excitation dynamics in nano molecular structures. We further developed a simple embedded-cluster model subject to an outgoing-wave boundary condition at the edge of the cluster and investigated adsorbate-surface systems. This open-boundary cluster model is free from artificial waves reflected at the cluster edge, and thus the computed adsorbate properties are almost independent of the model cluster size.

Research Products

• [Journal Article] "Raman enhancement by plasmonic excitation of structurally-characterized metal clusters: Au_8, Ag_8, and Cu_8", Phys. Chem. (2013)
  • Author(s): T. Yasuike and K. Nobusada
  • Journal Title: Chem. Phys. Volume: 15 Issue: 15 Pages: 5424-5429
  • DOI: 10.1039/c3cp44537b
  • Peer Reviewed
• [Journal Article] Synthesis of stable CunAu25-n nanoclusters (n = 1-9) using selenolate ligands (2013)
  • Author(s): Y. Negishi
  • Journal Title: ChemComm Volume: 印刷中 Issue: 48 Pages: 5447-5447
  • DOI: 10.1039/c3cc41210e
  • Peer Reviewed
• [Journal Article] "Total Structure and Optical Properties of a Phosphine/Thiolate-Protected Au_<24> Nanocluster" (2012)
  • Author(s): A. Das, T. Li, K. Nobusada, Q. Zeng, N. L. Rosi and R. Jin
  • Journal Title: J. Am. Chem. Soc. Volume: 134 Issue: 50 Pages: 20286-20289
  • DOI: 10.1021/ja3101566
  • Peer Reviewed
• [Journal Article] "Enhanced Raman spectrum of pyrazine with the aid of resonant electron dynamics in a nearby cluster" (2012)
  • Author(s): M. Noda, T. Yasuike, K. Nobusada and M. Hayashi
  • Journal Title: Chem. Phys. Lett. Volume: 550 Pages: 52-57
  • DOI: 10.1016/j.cplett.2012.08.059
  • Peer Reviewed
• [Journal Article] Effect of Copper Doping on Electronic Structure, Geometric Structure, and Stability of Thiolate-Protected Au25 Nanoclusters (2012)
  • Author(s): Y. Negishi
  • Journal Title: J. Phys. Chem. Lett. Volume: 3 Issue: 16 Pages: 2209-2214
  • DOI: 10.1021/jz300892w
  • Peer Reviewed
• [Journal Article] Ligand-Induced Stability of Gold Nanoclusters: Thiolate versus Selenolate (2012)
  • Author(s): W. Kurashige
  • Journal Title: J. Phys. Chem. Lett. Volume: 3 Issue: 18 Pages: 2649-2652
  • DOI: 10.1021/jz301191t
  • Peer Reviewed
• [Journal Article] Palladium doping of magic gold cluster Au_<38>(SC_2H_4Ph)_<24> : formation of Pd_2Au_<36>(SC_2H_4Ph)_<24> with higher stability than Au_<38>(SC_2H_4Ph)_<24> (2012)
  • Author(s): Y.Negishi, K.Igarashi, K.Munakata, W.Ohgake, K.Nobusada
  • Journal Title: Chem.Commun. Volume: 48 Pages: 660-662
  • Peer Reviewed
• [Journal Article] "Open-boundary cluster model implemented in first-principles calculations for electronic excited states of an adsorbate-surface system" (2011)
  • Author(s): T. Yasuike and K. Nobusada
  • Journal Title: Phys. Rev. B Volume: 84 Issue: 24
  • DOI: 10.1103/physrevb.84.245408
  • NAID: 120005511760
  • Peer Reviewed
• [Journal Article] " Exciton-polariton transmission in quantum dot waveguides and a new transmission path due to thermal relaxation" (2011)
  • Author(s): Y. Kubota and K. Nobusada
  • Journal Title: J. Chem. Phys. Volume: 134 Issue: 4
  • DOI: 10.1063/1.3541821
  • Peer Reviewed
• [Journal Article] Open-boundary cluster model implemented in first-principles calculations for electronic excited states of an adsorbate-surface system (2011)
  • Author(s): T.Yasuike, K.Nobusada
  • Journal Title: Phys.Rev.B Volume: 84
  • NAID: 120005511760
  • Peer Reviewed
• [Journal Article] Ultrafast Relaxation Dynamics of Rod-Shaped 25-Atom Gold Nanoclusters (2011)
  • Author(s): M.Y.Sfeir, H.Qian, K.Nobusada, R.Jin
  • Journal Title: J.Phys.Chem.C Volume: 115 Pages: 6200-6207
  • Peer Reviewed
• [Journal Article] Collectivity of plasmonic excitations in small sodium clusters with ring and linear structures (2011)
  • Author(s): T.Yasuike, K.Nobusada, M.Hayashi
  • Journal Title: Phys.Rev.A Volume: 83
  • NAID: 120005511759
  • Peer Reviewed
• [Journal Article] Exciton-polariton transmission in quantum dot waveguides and a new transmission path due to thermal relaxation (2011)
  • Author(s): Y.Kubota, K.Nobusada
  • Journal Title: J.Chem.Phys. Volume: 134
  • Peer Reviewed
• [Journal Article] "Near-field-induced optical force on a metal particle and C_<60>: Real-time and real-space electron dynamics simulation" (2010)
  • Author(s): T. Iwasa and K. Nobusada
  • Journal Title: Phys. Rev. A Volume: 82 Issue: 4
  • DOI: 10.1103/physreva.82.043411
  • Peer Reviewed
• [Journal Article] Near-field-induced optical force on a metal particle and C_<60> : Real-time and real-space electron dynamics simulation (2010)
  • Author(s): T.Iwasa, K.Nobusada
  • Journal Title: Phys.Rev.A Volume: 82
  • Peer Reviewed
• [Journal Article] "Nonuniform light-matter interaction theory for near-field-induced electron dynamics" (2009)
  • Author(s): T. Iwasa and K. Nobusada
  • Journal Title: Phys. Rev. A Volume: 80 Issue: 4
  • DOI: 10.1103/physreva.80.043409
  • Peer Reviewed
• [Journal Article] Nonuniform light-matter interaction theory for near-field-induced electron dynamics (2009)
  • Author(s): T.Iwasa, K.Nobusada
  • Journal Title: Phys.Rev.A 80
  • Peer Reviewed
• [Presentation] ナノ分子構造体における電子・電磁場カップリングダイナミクスの第一原理計算 (2013)
  • Author(s): 信定克幸
  • Organizer: 第60回応用物理学会春季学術講演会
  • Place of Presentation: 神奈川工科大学(神奈川県)
  • Year and Date: 2013-03-28
• [Presentation] Toward unified first-principles calculations based on explicit light and matter interaction at nanoscale (2013)
  • Author(s): K. Nobusada
  • Organizer: Sweden-Japan Collaboration Symposium, Exploring the Future of Light, Matter, and Information on the Nanoscale
  • Place of Presentation: Sweden
  • Invited
• [Presentation] Plasmon Enhanced Raman Spectra in Molecular Nanostructures (2013)
  • Author(s): K. Nobusada
  • Organizer: Japan-Korea Molecular Science Symposium: From Quantum to Life
  • Place of Presentation: ホテル北野プラザ六甲荘、兵庫県
  • Invited
• [Presentation] Time-Dependent Density Functional Theory for Electron and Electromagnetic Field Coupled Dynamics in Nanostructures (2013)
  • Author(s): K. Nobusada
  • Organizer: Gordon Research Conference on Time-Dependent Density-Functional Theory
  • Place of Presentation: USA
  • Invited
• [Presentation] Theory of Electron and Electromagnetic Field Coupled Dynamics in Nanostructures (2013)
  • Author(s): K. Nobusada
  • Organizer: 2013 JSAP-MRS Joint Meeting, Nanoscale Materials Modification by Photon, Ion and Electron Beams II
  • Place of Presentation: 同志社大学、京都府
  • Invited
• [Presentation] ナノ分子構造制御と光応答の動的相関により発現する光・電子機能特性の分子論 (2013)
  • Author(s): 信定克幸
  • Organizer: 新学術領域研究会「メゾスコピックアーキテクチャーの化学」
  • Place of Presentation: 東京大学、東京都
  • Invited
• [Presentation] 貴金属クラスターにおける集団電子運動とラマン増強機構 (2013)
  • Author(s): 安池智一
  • Organizer: 日本化学会第93春季年会
  • Place of Presentation: 立命館大学、滋賀県
• [Presentation] 有限温度密度汎関数理論と量子開放系クラスターモデルを融合した手法を用いた銀イオンの金(111)電極へのアンダーポテンシャルデポジションに関する理論的研究 (2013)
  • Author(s): 飯田健二
  • Organizer: 日本化学会第93春季年会
  • Place of Presentation: 立命館大学、滋賀県
• [Presentation] MnAu25-n(SeR)18(M=アルカリ金属)合金クラスターの創製とシナジー効果の解明 (2013)
  • Author(s): 棟方健太
  • Organizer: 日本化学会第93春季年会
  • Place of Presentation: 立命館大学、滋賀県
• [Presentation] ナノ分子構造体における電子・電磁場カップリングダイナミクスの第一原理計算 (2013)
  • Author(s): 信定克幸
  • Organizer: 第６０回応用物理学会春季学術講演会
  • Place of Presentation: 神奈川工科大学、神奈川県
• [Presentation] 開放系に対する量子化学的手法を用いた金電極への 銀イオンのアンダーポテンシャルデポジションに関する理論的研 (2013)
  • Author(s): 飯田健二
  • Organizer: 理論化学討論会
  • Place of Presentation: 福岡市健康づくりサポートセンター、福岡県
• [Presentation] Near-Field Excitation in Nanostructure Arrays: Electron and Electromagnetic Field Fully-Coupled Dynamics (2012)
  • Author(s): K. Nobusada
  • Organizer: The 2nd Sweden-Japan Workshop on Nanophotonics and Related Technology
  • Place of Presentation: Sweden
  • Year and Date: 2012-06-19
• [Presentation] 超並列計算に向けた電子電磁場ダイナミクス法のプログラム開発 (2012)
  • Author(s): 信定克幸、野田真史
  • Organizer: 先駆的計算科学に関するフォーラム2012
  • Place of Presentation: 九州大学(福岡県)
  • Year and Date: 2012-02-24
• [Presentation] Near-Field Excitation in Nanostructure Arrays: Electron and Electromagnetic Field Fully-Coupled Dynamics (2012)
  • Author(s): K. Nobusada
  • Organizer: The 2nd Sweden-Japan Workshop on Nanophotonics and Related Technologie
  • Place of Presentation: Sweden
  • Invited
• [Presentation] Near-Field Excitation Dynamics in Nanostructures: Nonuniform and Self-Consistent Light Matter Interaction (2012)
  • Author(s): K. Nobusada
  • Organizer: Material Simulation in Petaflops era 2012
  • Place of Presentation: 東京大学物性研究所、千葉県
  • Invited
• [Presentation] Massively-Parallel TDDFT calculations based on Finite Difference Method in Real-time and Real-Space (2012)
  • Author(s): M. Noda
  • Organizer: Conference on Computational Physics (CCP2012)
  • Place of Presentation: ニチイ学館、兵庫県
• [Presentation] Naクラスターのプラズモン励起における集団性とラマン増強機構への寄与 (2012)
  • Author(s): 安池智一
  • Organizer: 第６回分子科学討論会
  • Place of Presentation: 東京大学、東京都
• [Presentation] Au25(SR)18の異原子置換体の合成と評価 (2012)
  • Author(s): 大掛航
  • Organizer: ナノ学会第10回大会
  • Place of Presentation: 大阪大学、大阪府
• [Presentation] 魔法数Au25(SR)18の異原子置換体の合成と評価 (2012)
  • Author(s): 棟方健太
  • Organizer: 第６回分子科学討論会
  • Place of Presentation: 東京大学、東京都
• [Presentation] 金属表面吸着種の光誘起コヒーレント振動の誘起メカニズム (2011)
  • Author(s): 安池智一
  • Organizer: 第2回表面科学若手研究会
  • Place of Presentation: 理化学研究所(埼玉県)
  • Year and Date: 2011-11-19
• [Presentation] Nonuniform and Self-Consistent Light-Matter Interaction Theory for Electron Dynamics in Nanostructures (2011)
  • Author(s): Katsuyuki Nobusada
  • Organizer: The 2nd France-Japan Workshop on Nanophotonics
  • Place of Presentation: 鳥羽国際ホテル(三重県)
  • Year and Date: 2011-11-09
• [Presentation] 表面吸着系の電子励起状態における界面電子移動:開放系クラスターモデルによるアプローチ (2011)
  • Author(s): 安池智一、信定克幸
  • Organizer: 分子科学会
  • Place of Presentation: 札幌コンベンションセンター(北海道)
  • Year and Date: 2011-09-20
• [Presentation] Photoinduced Electron Dynamics in Nanostructures: Nonuniform and Self-Consistent Light-Matter Interactions (2011)
  • Author(s): K. Nobusada
  • Organizer: The Seventh Congress of the International Society for Theoretical Chemical Physics
  • Place of Presentation: 早稲田大学(東京都)
  • Year and Date: 2011-09-08
• [Presentation] Photoinduced Electron Dynamics in Nanostructures : Nonuniform and Self-Consistent Light-Matter Interactions (2011)
  • Author(s): Katsuyuki Nobusada
  • Organizer: The Seventh Congress of the International Society for Theoretical Chemical Physics
  • Place of Presentation: 早稲田大学(東京都)
  • Year and Date: 2011-09-08
• [Presentation] Open-boundary cluster model for electronic excited states of adsorbate-surface systems (2011)
  • Author(s): Tomokazu Yasuike, Katsuyuki Nobusada
  • Organizer: The Seventh Congress of the International Society for Theoretical Chemical Physics
  • Place of Presentation: 早稲田大学(東京都)
  • Year and Date: 2011-09-04
• [Presentation] 隣接分子の共鳴電子ダイナミクスを利用した電子励起の増強 (2011)
  • Author(s): 野田真史、信定克幸、林倫年
  • Organizer: 理論化学討論会
  • Place of Presentation: 岡山大学(岡山県)
  • Year and Date: 2011-05-14
• [Presentation] ナノ構造体における電子・電磁場ダイナミクスの大規模並列化計算 (2011)
  • Author(s): 信定克幸
  • Organizer: スーパーコンピューターワークショップ2011
  • Place of Presentation: 岡崎市(愛知県)
  • Year and Date: 2011-01-24
• [Presentation] 表面吸着系のコヒーレント核振動ダイナミクスの理論 (2011)
  • Author(s): 信定克幸
  • Organizer: 自然科学における階層と全体シンポジウム
  • Place of Presentation: 名古屋市(愛知県)
  • Year and Date: 2011-01-19
• [Presentation] ナノ構造体における光誘起電子ダイナミクスと光・電子機能性量子デバイスの開発 (2011)
  • Author(s): 信定克幸
  • Organizer: 物性研・CMSI・次世代ナノ情報合同研究会
  • Place of Presentation: 柏市(千葉県)
  • Year and Date: 2011-01-07
• [Presentation] 量子ドット列における緩和を伴うコヒーレントなエネルギー移動 (2010)
  • Author(s): 久保田陽二、信定克幸
  • Organizer: 日本物理学会
  • Place of Presentation: 堺市(大阪府)
  • Year and Date: 2010-09-24
• [Presentation] 量子開放系クラスターモデルに基づく金属表面吸着系の第一原理電子励起状態計算 (2010)
  • Author(s): 安池智一、信定克幸
  • Organizer: 分子科学会
  • Place of Presentation: 豊中市(大阪府)
  • Year and Date: 2010-09-15
• [Presentation] ナノ構造体における局所電子励起と機能性発現の分子論 (2010)
  • Author(s): 信定克幸
  • Organizer: 分子研研究会「プラズモン増強光電場の分子科学研究への展開」
  • Place of Presentation: 岡崎市(愛知県)
  • Year and Date: 2010-06-18
• [Presentation] 少数Naクラスターの近接場光励起による局所分光 (2010)
  • Author(s): 岩佐豪、信定克幸
  • Organizer: 日本物理学会
  • Place of Presentation: 岡山大学(岡山)
  • Year and Date: 2010-03-21
• [Presentation] 密度汎関数法に基づいた近接場光が分子に及ぼす力の解析 (2010)
  • Author(s): 岩佐豪、信定克幸
  • Organizer: 応用物理学会
  • Place of Presentation: 東海大学(平塚)
  • Year and Date: 2010-03-18
• [Presentation] Near-Field and Matter Interaction Theory for Electron Dynamics in Nanostructures (2010)
  • Author(s): 信定克幸
  • Organizer: 2010 Asian-Core Symposium and Annual Meeting
  • Place of Presentation: Institute of Atomic and Molecular Sciences(Taipei, Taiwan)
  • Year and Date: 2010-03-02
• [Presentation] Near-field excitations of nanoparticles on the basis of electronic structure theory (2009)
  • Author(s): 岩佐豪, 信定克幸
  • Organizer: The 7th Asia-Pacific conference on Near-Field Optics
  • Place of Presentation: Jeju Island(Korea)
  • Year and Date: 2009-11-25
• [Presentation] ナノ構造体における光誘起電子・核・電磁場ダイナミクス (2009)
  • Author(s): 信定克幸
  • Organizer: 第10回エクストリーム・フォトニクス研究会「凝縮系における量子の世界」
  • Place of Presentation: ホテル竹島(愛知県)
  • Year and Date: 2009-11-05
• [Presentation] 1 nm領域において近接場光が分子に及ぼす力の理論解析 (2009)
  • Author(s): 岩佐豪、信定克幸
  • Organizer: 分子科学会
  • Place of Presentation: 名古屋大学(名古屋)
  • Year and Date: 2009-09-24
• [Presentation] 1nm領域において近接場光が分子に及ぼす力の理論解析 (2009)
  • Author(s): 岩佐豪、信定克幸
  • Organizer: 分子科学会
  • Place of Presentation: 名古屋大学(名古屋)
  • Year and Date: 2009-09-24
• [Presentation] 異方性ナノ構造体の近接場光励起 (2009)
  • Author(s): 岩佐豪、信定克幸
  • Organizer: 応用物理学会
  • Place of Presentation: 富山大学(富山)
  • Year and Date: 2009-09-08
• [Presentation] Near-Field-Induced Electron Dynamics in Nanostructures (2009)
  • Author(s): 信定克幸
  • Organizer: Japan-Korea Symposium on Molecular Science 2009, Chemical Dynamics in Materials and Biological Molecular Sciences
  • Place of Presentation: AwajiYumebutai International Conference Center(Hyogo, Japan)
  • Year and Date: 2009-07-13
• [Presentation] 電場の空間構造を取り入れた光学応答理論:近接場光励起問題へ向けて (2009)
  • Author(s): 岩佐豪、信定克幸
  • Organizer: 理論化学討論会
  • Place of Presentation: 慶応大学(東京)
  • Year and Date: 2009-05-30
• [Book] "Near-Field Excitation Dynamics in Molecules: Nonuniform Light-Matter Interaction Theory Beyond a Dipole Approximation", Progress in Nanophotonics 2, Chapter 1 (2013)
  • Author(s): K. Nobusada
  • Publisher: Springer-Verlag
• [Book] Progress in Nanophotonics 2, Chapter 1, Near-Field Excitation Dynamics in Molecules: Nonuniform Light-Matter Interaction Theory Beyond a Dipole Approximation (2013)
  • Author(s): K. Nobusada
  • Publisher: Springer-Verlag
• [Remarks]
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