1990 Fiscal Year Annual Research Report

材料機能の理論的研究

Research Project

Project/Area Number	02204005
Research Institution	The University of Tokyo
Principal Investigator	寺倉清之東京大学, 物性研究所, 教授 (40028212)
Co-Investigator(Kenkyū-buntansha)	那須奎一郎岡崎国立共同研究機構, 分子科学研究所・分子基礎理論第三部門, 助教授 (90114595) 細矢治夫お茶の水女子大学, 理学部, 教授 (10017204) 中辻博京都大学, 工学部・合成化学教室, 教授 (90026211)
Keywords	第一原理分子動力学 / 構造安定性 / 衝突誘起光吸収 / 高配位化合物 / 縮合多環芳香族炭化水素 / π電子構造 / 超伝導 / 光誘起相転移
Research Abstract	物質の存在形態や機能を第一原理計算に基づいて分析的に解明・予測することを目指すグル-プ(寺倉、中辻)と、モデルを用いて統合的にアプロ-チするグル-プ(細矢、那須)との共同作業によって研究を進めている。 1.寺倉は、物質の構造安定性と電子状態の関連を明らかにするための強力な手段である第一原理分子動力学法のプログラムを完成させ、シリコン表面でのアルカリ吸着の問題に適用した。吸着の初期における急激な仕事関数の低下、吸着量の変化による安定吸着位置の変化など、実験と対比させながら多くの有益な情報を得た。 2.中辻は、セシウム金属の希ガス混入による、衝突誘起光吸収と発光の電子的過程、およびSi、Ge、Sn、高配位状態の反応性を量子化学的手法により研究した。アリルケイ素化合物は5配位にすると高い反応性を示し、カルボニルを立体特異的にアリル化する。中心原子のSiをGe、Snに置換した場合に現れる反応性、立体特異性の変化の機構を明らかにした。 3.細矢は、様々な周辺構造をもつベンゼン系の縮合多環芳香族炭化水素のπ電子構造を炭素原子数が1000程度のものまで半経験的分子軌道法によって計算し、周辺構造の影響が系のサイズと共にどのように変化するかを調べた。D_<6h>の対称性をもつ系の中で安定な周辺構造をもつものについては、系の中心部でグラファイトに近づくには原子数が数十万程度になる必要があることがわかった。 4.那須は電子格子相互作用、電子間相互作用、格子振動の非調和性の3つの要素の共存する擬2次元電子格子系について、超伝導状態の出現の条件、また超伝導状態の性質を調べた。超伝導転移温度が100K程度になる可能性があり、同位元素効果がないことを示した。またCDW型絶縁体における光誘起相転移の機構を明らかにした。

Research Products
(25 results)

All Other

All Publications (25 results)

[Publications] T.Mohri: "FirstーPrinciples Calculation of Ll_0ーDisorder Transition Temperature for AuーPd Alloy" Materials Transactions,JIM. 30. 315-316 (1990)
[Publications] Y.Ishii: "Localized Orbitals and SingleーElectron Spectrum in SelfーInteractionーCorrected DensityーFunctional Theory" Physical Review B. 42. 10924-10932 (1990)
[Publications] T.Oguchi: "Electronic Band Structure of YBa_2Cu_4O_8" Physica C. 172. 277-281 (1990)
[Publications] S.Takizawa: "Theoretical Study of the Structural Stability of CuPd and CuPt Alloys:PressureーInduced Phase Transition of CuPt Alloy" Physical Review B. 43. 947-955 (1991)
[Publications] K.Kobayashi: "Atomic Arrangement of Alkali Adatoms on Si(001)ー2xl Surface" Surface Science. 242. 349-353 (1991)
[Publications] H.Nakatsuji,H.Nakai: "Theoretical Study on the Molecular and Dissociative Chemisorptions of Oxgen Molecule on an Ag surface:Dipped Adcluster Model Combined with SACーCI Method" Chemical Physics Letters. 174(3,4). 283-286 (1990)
[Publications] H.Nakatsuji,M.Ehara: "Collision Induced Adsorption Spectra of CeXe System Studied by the SACーCI Theory" Chemical Physics Letters. 172(3,4). 261-264 (1990)
[Publications] H.Nakatsuji,S.Saito: "Theoretical Study for the Excited States of MoO_<4ーn>S^<2ー>_n(n=0ー4) and MoSe_4^<2ー>" Journal of Chemical Physics. 93(3). 1865-1875 (1990)
[Publications] H.Nakatsuji,M.Sugimoto: "Theoretical Study on the Metal NMR Chemical Shifts.Molybdenum Complexes" Inorganic Chemistry. 29(6). 1221-1225 (1990)
[Publications] H.Nakatsuji: "Exponentially Generated Configuration Interaction Theory.Descriptions of Excited,Ionized,and Electron Attached States" Journal of Chemical Physics.
[Publications] H.Nakatsuji: "Description of Twoー and ManyーElectron Processes by the SACーCI Method" Chemical Physics Letters.
[Publications] Y.ーD.Gao: "Analysis of the πーElectronic Structure of Infinitely Large Networks.III.Branched Polyenes with Bond Alternation" THEOCHEM (J.Mol.Structure). 206. 153-172 (1990)
[Publications] K.Takano: "Modified Oxidation Number as Applied to Organic Compounds Containing Nitrogen Atoms.Electron Number Analysis with ab initio Molecular orbital Wave Functions" J.Phys.Chem.94. 2820-2828 (1990)
[Publications] H.Hosoya: "How Do the Polycyclic Aromatic Hydrocarbons Approach Infinity?" Pure & Appl.Chem.62. 445-450 (1990)
[Publications] H.Hosoya: "Clar's Aromatic Sextet and Sextet Polynomial" Topics in Current Chem.153. 256-272 (1990)
[Publications] I.Gutman: "Molecular Graphs with Equal ZーCounting and Independence Polynomials" Z.Naturforsch.45a. 645-648 (1990)
[Publications] Y.ーD.Gao: "Analysis of the πーElectronic Structure of Infinitely Large Networks" Natl.Sci.Rept.Ochanomizu Univ.41. 1-24 (1990)
[Publications] K.Nasu: "Discontinuous Change of Superconducting Transition Temperature from BCSーtype to Bipolaronicーtype in Strongly Coupled ElectronーPhonon Systems" Phys.Rev.B. 42. 6076-6089 (1990)
[Publications] M.Suzuki: "Dynamics of Charge Transfer from Molecule to Semiconductor at Surface:Numerical Method for Nonadiabaticity and irreversibility in discreteー continuum transition" The Journal of Chemical Physics. 92. 4576-4581 (1990)
[Publications] S.Nagasaka: "Dichotomization Process of Selfーtrapped Exciton into Asymmetric ElectronーHole Pair" Reviews of Solid State Science(World Scientific). 4. 411-418 (1990)
[Publications] X.Sun: "The Spectrum of ThirdーOrder NonーLinear Susceptibility of TransーPoly Acetylen" J.Phys.Condens.Matter. 2. 9713-9176 (1990)
[Publications] S.Yamamoto: "Ab Initio MolecularーOrbital Study on Electron Correlation Effects in CuO_6 Clusters Relating to HighーT_c Superconductivity" Phys.Rev.B. 42. 266-272 (1990)
[Publications] H.Hosoya: "Counting Polynomials in Valence Bond Theory in “Valence Bond Theory and Chemical Structure",ed,by D.J.Klein and N.Trinajstic" Elsevies,Amsterdam, 28 (1990)
[Publications] H.Hosoya: "Some Recent Advances in Counting Polynomials in Chemical Graph Theory in “Computational Chemical Graph Theory",ed.by D.Rouvray" Nova Sci.Publs., 22 (1990)
[Publications] 那須奎一郎: "物理学最前線27巻 “強い電子格子相互作用と多体問題"" 共立出版, 63 (1990)

1990 Fiscal Year Annual Research Report

材料機能の理論的研究

Principal Investigator

寺倉 清之 東京大学, 物性研究所, 教授 (40028212)

Research Products

[Publications] T.Mohri: "FirstーPrinciples Calculation of Ll_0ーDisorder Transition Temperature for AuーPd Alloy" Materials Transactions,JIM. 30. 315-316 (1990)

[Publications] Y.Ishii: "Localized Orbitals and SingleーElectron Spectrum in SelfーInteractionーCorrected DensityーFunctional Theory" Physical Review B. 42. 10924-10932 (1990)

[Publications] T.Oguchi: "Electronic Band Structure of YBa_2Cu_4O_8" Physica C. 172. 277-281 (1990)

[Publications] S.Takizawa: "Theoretical Study of the Structural Stability of CuPd and CuPt Alloys:PressureーInduced Phase Transition of CuPt Alloy" Physical Review B. 43. 947-955 (1991)

[Publications] K.Kobayashi: "Atomic Arrangement of Alkali Adatoms on Si(001)ー2xl Surface" Surface Science. 242. 349-353 (1991)

[Publications] H.Nakatsuji,H.Nakai: "Theoretical Study on the Molecular and Dissociative Chemisorptions of Oxgen Molecule on an Ag surface:Dipped Adcluster Model Combined with SACーCI Method" Chemical Physics Letters. 174(3,4). 283-286 (1990)

[Publications] H.Nakatsuji,M.Ehara: "Collision Induced Adsorption Spectra of CeXe System Studied by the SACーCI Theory" Chemical Physics Letters. 172(3,4). 261-264 (1990)

[Publications] H.Nakatsuji,S.Saito: "Theoretical Study for the Excited States of MoO_<4ーn>S^<2ー>_n(n=0ー4) and MoSe_4^<2ー>" Journal of Chemical Physics. 93(3). 1865-1875 (1990)

[Publications] H.Nakatsuji,M.Sugimoto: "Theoretical Study on the Metal NMR Chemical Shifts.Molybdenum Complexes" Inorganic Chemistry. 29(6). 1221-1225 (1990)

[Publications] H.Nakatsuji: "Exponentially Generated Configuration Interaction Theory.Descriptions of Excited,Ionized,and Electron Attached States" Journal of Chemical Physics.

[Publications] H.Nakatsuji: "Description of Twoー and ManyーElectron Processes by the SACーCI Method" Chemical Physics Letters.

[Publications] Y.ーD.Gao: "Analysis of the πーElectronic Structure of Infinitely Large Networks.III.Branched Polyenes with Bond Alternation" THEOCHEM (J.Mol.Structure). 206. 153-172 (1990)

[Publications] K.Takano: "Modified Oxidation Number as Applied to Organic Compounds Containing Nitrogen Atoms.Electron Number Analysis with ab initio Molecular orbital Wave Functions" J.Phys.Chem.94. 2820-2828 (1990)

[Publications] H.Hosoya: "How Do the Polycyclic Aromatic Hydrocarbons Approach Infinity?" Pure & Appl.Chem.62. 445-450 (1990)

[Publications] H.Hosoya: "Clar's Aromatic Sextet and Sextet Polynomial" Topics in Current Chem.153. 256-272 (1990)

[Publications] I.Gutman: "Molecular Graphs with Equal ZーCounting and Independence Polynomials" Z.Naturforsch.45a. 645-648 (1990)

[Publications] Y.ーD.Gao: "Analysis of the πーElectronic Structure of Infinitely Large Networks" Natl.Sci.Rept.Ochanomizu Univ.41. 1-24 (1990)

[Publications] K.Nasu: "Discontinuous Change of Superconducting Transition Temperature from BCSーtype to Bipolaronicーtype in Strongly Coupled ElectronーPhonon Systems" Phys.Rev.B. 42. 6076-6089 (1990)

[Publications] M.Suzuki: "Dynamics of Charge Transfer from Molecule to Semiconductor at Surface:Numerical Method for Nonadiabaticity and irreversibility in discreteー continuum transition" The Journal of Chemical Physics. 92. 4576-4581 (1990)

[Publications] S.Nagasaka: "Dichotomization Process of Selfーtrapped Exciton into Asymmetric ElectronーHole Pair" Reviews of Solid State Science(World Scientific). 4. 411-418 (1990)

[Publications] X.Sun: "The Spectrum of ThirdーOrder NonーLinear Susceptibility of TransーPoly Acetylen" J.Phys.Condens.Matter. 2. 9713-9176 (1990)

[Publications] S.Yamamoto: "Ab Initio MolecularーOrbital Study on Electron Correlation Effects in CuO_6 Clusters Relating to HighーT_c Superconductivity" Phys.Rev.B. 42. 266-272 (1990)

[Publications] H.Hosoya: "Counting Polynomials in Valence Bond Theory in “Valence Bond Theory and Chemical Structure",ed,by D.J.Klein and N.Trinajstic" Elsevies,Amsterdam, 28 (1990)

[Publications] H.Hosoya: "Some Recent Advances in Counting Polynomials in Chemical Graph Theory in “Computational Chemical Graph Theory",ed.by D.Rouvray" Nova Sci.Publs., 22 (1990)

[Publications] 那須 奎一郎: "物理学最前線27巻 “強い電子格子相互作用と多体問題"" 共立出版, 63 (1990)

寺倉清之東京大学, 物性研究所, 教授 (40028212)

[Publications] 那須奎一郎: "物理学最前線27巻 “強い電子格子相互作用と多体問題"" 共立出版, 63 (1990)