Quantum Chemical Dynamics and Electron Transport at Interfaces

• Project/Area Number: 19350006
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: The University of Tokyo
• Principal Investigator: YAMASHITA Koichi The University of Tokyo, 大学院・工学系研究科, 教授 (40175659)
• Co-Investigator(Renkei-kenkyūsha): USHIYAMA Hiroshi 東京大学, 大学院・工学系研究科, 准教授 (40302814) ; NAKAMURA Hisao 東京大学, 大学院・工学系研究科, 助教 (30345095) ; SERGEI Manzhos 東京大学, 大学院・工学系研究科, 特任助教 (90534579)
• Project Period (FY): 2007 – 2008
• Project Status: Completed (Fiscal Year 2008)
• Budget Amount: ¥18,200,000 (Direct Cost: ¥14,000,000、Indirect Cost: ¥4,200,000); Fiscal Year 2008: ¥9,100,000 (Direct Cost: ¥7,000,000、Indirect Cost: ¥2,100,000); Fiscal Year 2007: ¥9,100,000 (Direct Cost: ¥7,000,000、Indirect Cost: ¥2,100,000)
• Keywords: 固体界面 / 電子輸送 / 化学反応 / 量子ダイナミクス / 色素増感型太陽電池 / 電子移動機構 / 分子論的描像 / 第一原理計算 / アナターゼ型酸化チタン表面 / DFT計算 / アンカー効果 / 溶媒効果 / 表面吸着分子 / 密度汎関数法 / 単一分子電気伝導 / 非平衡グリーン関数法 / 電子格子相互作用 / Kohn異常 / 表面電荷密度波

Research Abstract

従来の量子化学的手法を越えて、(1)固体-分子吸着系(より一般に界面)は量子力学的開放系である、(2)原子核の運動と電子の運動の分離性が明確でない点、を考慮に入れた第一原理計算スキームを確立し、界面での電子移動・電子輸送とそれに誘起される化学反応量子ダイナミクス、具体的には、(1)表面吸着分子のコンダクタンスの定量的計算、(2)表面における電子格子相互作用と電子密度波の解析、(3)色素増感型太陽電池における電子移動機構の分子論的描像、の定量的シミュレーション計算を実施した。

Research Products

• [Journal Article] Free-Time and Fixed End-Point Optimal Control Theory in Quantum Mechanics : Application to Entanglement Generation (2009)
  • Author(s): K. Mishima, K. Yamashita
  • Journal Title: J.Chem.Phys. 130
  • Peer Reviewed
• [Journal Article] Decoherence of intramolecular vibrational entanglement in polyatomic molecules (2009)
  • Author(s): K. Mishima, K. Yamashita
  • Journal Title: Int.J.Quant.Chem. 109 Pages: 1827-1833
  • Peer Reviewed
• [Journal Article] A theoretical study of molecular conduction : V. Non-equilibrium Green's function - based Moller Plesset approach (2009)
  • Author(s): T. Shimazaki, K. Yamashita
  • Journal Title: Int.J.Quant.Chem. 109 Pages: 1834-1840
  • Peer Reviewed
• [Journal Article] First principle calculations of solvated electron at protic solvent-titanium oxide interfaces with vacancies (2009)
  • Author(s): Takanori Koitaya, Hisao Nakamura, Koichi Yamashita
  • Journal Title: J.Phys.Chem.C 113 Pages: 7236-7245
  • Peer Reviewed
• [Journal Article] Using a neural network based method to solve the vibrational Schrodinger equation for H_2O (2009)
  • Author(s): Sergei Manzhos, Koichi Yamashita, Tucker Carrington Jr.
  • Journal Title: Chem.Phys.Lett. 474 Pages: 217-221
  • Peer Reviewed
• [Journal Article] Impact of the crystal structure of HfO_2 on the transport properties of model HtO_2/Si/HfO_2 silicon-on-insulator field effect transistors : A combined DFT-scattering theory approach (2009)
  • Author(s): G. Giorgi, L. R. L. Fonseca, A. Korkin, K. Yamashita
  • Journal Title: Phys.Rev.B 79
  • Peer Reviewed
• [Journal Article] Quantum Computing Using Molecular Electronic and Vibrational Modes (2008)
  • Author(s): K. Mishima, K. Tokumo, K. Yamashita
  • Journal Title: Chem.Phys. 343 Pages: 61-75
  • Peer Reviewed
• [Journal Article] Systematic Study on Quantum Confinement and Waveguide Effects for Elastic and Inelastic Curents in Atomic Gold Wire : Importance of the Phase Factor for Modeling Electrodes (2008)
  • Author(s): Hisao Nakamura, Koichi Yamashita
  • Journal Title: Nano Lett. 8 Pages: 6-12
  • Peer Reviewed
• [Journal Article] Calculational Aspects of Electron-Phonon Coupling at Surfaces (2008)
  • Author(s): A. Nojima, K. Yamashita, B. Hellsing
  • Journal Title: Journal of Physics : Condensed Matter 20
  • Peer Reviewed
• [Journal Article] Entanglement of Angular Momenta of Atoms and Molecules (2008)
  • Author(s): K. Mishima, K. Yamashita
  • Journal Title: Int.J.Quant.Chem. 106 Pages: 1352-1357
  • Peer Reviewed
• [Journal Article] Ab Initio Study of Temperature and Pressure Dependence of Energy and Phonon-Induced Dephasing of Electronic Excitations in CdSe and PbSe Quantum Dots (2008)
  • Author(s): H. Kamisaka, S. V. Kilina, K. Yamashita, O. V. Prezhdo
  • Journal Title: J.Phys.Chem.C 112 Pages: 7800-7808
  • Peer Reviewed
• [Journal Article] Zirconium and Hafnium Oxide Interface with Silicon : Computational Study of Stress and Strain Effects (2008)
  • Author(s): G. Giorgi, A. Korkin, K. Yamashita
  • Journal Title: Comp. Materials Science 43 Pages: 930-937
  • Peer Reviewed
• [Journal Article] Model study of Eliashberg function for surface state (2008)
  • Author(s): A. Nojima, K. Yamashita, B. Hellsing
  • Journal Title: Appplied Surface Science 254 Pages: 7938-3941
  • Peer Reviewed
• [Journal Article] Model calculation of the electron-phonon coupling in Cs/Cu(111) (2008)
  • Author(s): A. Nojima, K. Yamashita, B. Hellsing
  • Journal Title: Phys.Rev.B 78 Pages: 35417-35417
  • Peer Reviewed
• [Journal Article] Bell State Generation of Multi-Level Systems in the Presence of Complex Entangling Interactions (2008)
  • Author(s): K. Mishima, K. Yamashita
  • Journal Title: Chem.Phys. 352 Pages: 281-290
  • Peer Reviewed
• [Journal Article] Electronic band structure of transparent conductor : Nb-doped anatase TiO_2 (2008)
  • Author(s): T. Hitosugi, H. Kamisaka, K. Yamashita, H. Nogawa, Y. Furubayashi, S. Nakao, N. Yamada, A. Chikamatsu, H. Kumigashira, M. Oshima, Y. Hirose, T. Shimada, T. Hasegawa
  • Journal Title: Appl.Phys.Express 1
  • NAID: 10025083052
  • Peer Reviewed
• [Journal Article] An efficient ab initio method for inelastic transport in nanoscale devices : Analysis of inelastic electron tunneling spectroscopy (2008)
  • Author(s): H. Nakamura, K. Yamashita, A. R. Rocha, S. Sanvito
  • Journal Title: Phys.Rev.B 78 Pages: 235420-235420
  • Peer Reviewed
• [Journal Article] Model calculation of the electron-phonon coupling in Cs/Cu(111) (2008)
  • Author(s): A.Nojima, K.Yamashita, B.Hellsing
  • Journal Title: Phys.Rev.B 78 Pages: 35417-35417
  • Peer Reviewed
• [Journal Article] Model study of Eliashberg function for surface state (2008)
  • Author(s): A.Nojima, K.Yamashita, B.Hellsing
  • Journal Title: Appplied Surface Science 254 Pages: 7938-3941
  • Peer Reviewed
• [Journal Article] Calculational Aspects of Electron-Phonon Coupling at Surfaces (2008)
  • Author(s): A.Nojima, K.Yamashita, B.Hellsing
  • Journal Title: Journal of Physics : Condensed Matter 20
  • Peer Reviewed
• [Journal Article] Quantum Computing Using Molecular Electronic and Vibrational Modes (2008)
  • Author(s): K.Mishima, K.Tokumo, K.Yamashita
  • Journal Title: Chem.Phys. 343 Pages: 61-75
  • Peer Reviewed
• [Journal Article] Electronic band structure of transparent conductor : Nb-doped anatase TiO2 (2008)
  • Author(s): T.Hitosugi, H.Kamisaka, K.Yamashita, H.Nogawa, Y.Furubayashi, S.Nakao, N.Yamada, A.Chikamatsu, H.Kumigashira, M.Oshima, Y.Hirose, T.Shimada, T.Hasegawa
  • Journal Title: Appl.Phys.Express 1
  • NAID: 210000014172
  • Peer Reviewed
• [Journal Article] Entanglement of Angular Momenta of Atoms and Molecules (2008)
  • Author(s): K.Mishima, K.Yamashita
  • Journal Title: Int.J.Quant.Chem. 106 Pages: 1352-1357
  • Peer Reviewed
• [Journal Article] Ab Initio Study of Temperature and Pressure Dependence of Energy and Phonon-Induced Dephasing of Electronic Excitations in CdSe and PbSe Quantum Dots (2008)
  • Author(s): H.Kamisaka, S.V.Kilina, K.Yamashita, O.V.Prezhdo
  • Journal Title: J.Phys.Chem. 112 Pages: 7800-7808
  • Peer Reviewed
• [Journal Article] Zirconium and Hafnium Oxide Interface with Silicon : Computational Study of Stress and Strain Effects (2008)
  • Author(s): G.Giorgi, A.Korkin, K.Yamashita
  • Journal Title: Comp.Materials Science 43 Pages: 930-937
  • Peer Reviewed
• [Journal Article] Bell State Generation of Multi-Level Systems in the Presence of Complex Entangling Interactions (2008)
  • Author(s): K.Mishima, K.Yamashita
  • Journal Title: Chem.Phys. 352 Pages: 281-290
  • Peer Reviewed
• [Journal Article] An efficient ab initio method for inelastic transport in nanoscale devices : Analysis of inelastic electron tunneling spectroscopy (2008)
  • Author(s): H.Nakamura, K.Yamashita, A.R.Rocha, S.Sanvito
  • Journal Title: Phys.Rev.B 78 Pages: 235420-235420
  • Peer Reviewed
• [Journal Article] Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity (2007)
  • Author(s): Juan Carlos Castro-Palacios, Jesus Rubayo-Soneira, Keisaku Ishii, Koichi Yamashita
  • Journal Title: J.Chem.Phys. 126 Pages: 134315-134315
  • Peer Reviewed
• [Journal Article] A theoretical study of hydrogen adsorption and diffusion on a W(110) surface (2007)
  • Author(s): A. Nojima, K. Yamashita
  • Journal Title: Surf. Science 601 Pages: 3003-3011
  • Peer Reviewed
• [Journal Article] Quantum Computing Using Molecular Vibrational and Rotational Modes (2007)
  • Author(s): K. Shioya, K. Mishima, K. Yamashita
  • Journal Title: Mol.Phys. 105 Pages: 1283-1295
  • Peer Reviewed
• [Journal Article] Generation and control of entanglement and arbitrary superposition states in molecular vibrational and rotational modes by using sequential chirped pulses (2007)
  • Author(s): Kenji Mishima, Kosaku Shioya, Koichi Yamashita
  • Journal Title: Chem.Phys.Lett. 442 Pages: 58-64
  • Peer Reviewed
• [Journal Article] Comparison of the Mechanisms of Enhanced Ionization of H2 and H_3^+ in Intense Laser Fields (2007)
  • Author(s): N. Suzuki, I. Kawata, K. Yamashita
  • Journal Title: Chem.Phys. 338 Pages: 348-353
  • Peer Reviewed
• [Journal Article] The surface stress of the (110) and (100) surfaces of rutile TiO_2 and the effect of water adsorbents (2007)
  • Author(s): H. Kamisaka, K. Yamashita
  • Journal Title: Surf. Science 601 Pages: 4824-4836
  • Peer Reviewed
• [Journal Article] A theoretical study of molecular conduction : IV. A three-terminal molecular device (2007)
  • Author(s): T. Shimazaki, K. Yamashita
  • Journal Title: Nanotechnology 18
  • Peer Reviewed
• [Journal Article] Ab initio study of KN (2007)
  • Author(s): K. Ishii, T. Taketsugu, K. Yamashita
  • Journal Title: J.Chem.Phys. 127 Pages: 194307-194307
  • Peer Reviewed
• [Journal Article] Ab initio Study of Vibrational Dephasing of Electronic Excitations in Semiconducting Carbon Nanotubes (2007)
  • Author(s): B. F. Habenicht, H. Kamisaka, K. Yamashita, O. V. Prezhdo
  • Journal Title: Nano Lett. 7(11) Pages: 3260-3265
  • Peer Reviewed
• [Journal Article] Partitioning of Entangling Interactions in terms of Rotating Wave Approximation : An Approach to the Bell State Generation by Laser Fields (2007)
  • Author(s): K. Mishima, K. Yamashita
  • Journal Title: Chem.Phys. 342 Pages: 141-150
  • Peer Reviewed
• [Journal Article] A theoretical study of hydrogen adsorption and diffusion on a W(110) surface (2007)
  • Author(s): A. Nojima and K. Yamashita
  • Journal Title: Surf. Science 601 Pages: 3003-3011
  • Peer Reviewed
• [Journal Article] The surface stress of the (110)and(100) surfaces of rutile TiO2 and the effect of water adsorbents (2007)
  • Author(s): H. Kamisaka and K. Yamashita
  • Journal Title: Surf. Science 601 Pages: 4824-4836
  • Peer Reviewed
• [Journal Article] A theoretical study of molecular conduction: IV. A three-terminal molecular device (2007)
  • Author(s): T. Shimazaki and K. Yamashita
  • Journal Title: Nanotechnology 18
  • Peer Reviewed
• [Presentation] An Efficient ab initio Method for Inelastic Transport in Nanoscale Devices : Analysis of Inelastic Electron Tunneling Spectroscopy (2008)
  • Author(s): H.Nakamura, K.Yamashita
  • Organizer: MOLEC
  • Place of Presentation: St.Petersburug(ロシア)
  • Year and Date: 2008-08-27
• [Presentation] 酸化チタン系透明導電体の第一原理計算 (2008)
  • Author(s): 神坂, 末永, 山下
  • Organizer: 日本コンピュータ化学会
  • Place of Presentation: 高知
• [Presentation] Hellsing, Electron-Phonon Coupling and Surface Electronic States of Cs/Cu(111) (2008)
  • Author(s): Nojima, Yamashita
  • Organizer: WATOO08
  • Place of Presentation: Sydney (Australia)
• [Presentation] An Efficient ab initio method for inelastic transport in nanoscale devices : Analysis of inelastic electron tunneling spectroscopy (2008)
  • Author(s): Nakamura, Yamashita
  • Organizer: MOLEC08
  • Place of Presentation: St. Petersburg (Russia)
• [Presentation] Hellsing, Electron-Phonon Coupling and Surface Electronic States of Cs/Cu(111) (2008)
  • Author(s): Nojima, Yamashita
  • Organizer: 6th Ultra Surface Dynamics
  • Place of Presentation: Kloster Bivez (Germany)
• [Presentation] Systematic Study on "Waveguide Effects" for Inelastic Currents in Atomic Gold Wire and "Propensity of Symmetry" for IETS in BDT (2008)
  • Author(s): Nakamura, Yamashita
  • Organizer: APS
  • Place of Presentation: New Orleans (USA)
• [Presentation] An effcient molecular orbital approach for SCF calculations of molecular junctions and waveguide effect (2007)
  • Author(s): H. Nakamura and K.Yamashita
  • Organizer: International Symposium on Molecular Theory for Real Systems
  • Place of Presentation: 京都
• [Remarks]
  • URL: http://www.tcl.t.u-tokyo.ac.jp/
• [Remarks]
  • URL: http://www.tcl.t.u-tokyo.ac.jp/