ELECTRONIC STATES AT SOLID SURFACES AND DYNAMICS OF ELECTRON TRANSFER
Project/Area Number  08640428 
Research Category 
GrantinAid for Scientific Research (C)

Allocation Type  Singleyear Grants 
Section  一般 
Research Field 
固体物性I(光物性・半導体・誘電体)

Research Institution  HIMEJI INSTITUTE OF TECHNOLOGY 
Principal Investigator 
MAKOSHI Kenji HIMEJI INSTITUTE OF TECHNOLOGY,FACULTY OF SCIENCE,PROFESSOR, 理学部, 教授 (10116098)

CoInvestigator(Kenkyūbuntansha) 
KOIZUMI Hiroyasu HIMEJI INSTITUTE OF TECHNOLOGY,FACULTY OF SCIENCE,RESEARCH ASSOCIATE, 理学部, 助手 (60240959)
SHIMA Nobuyuki HIMEJI INSTITUTE OF TECHNOLOGY,FACULTY OF SCIENCE,ASSOCIATE PROFESSOR, 理学部, 助教授 (90167445)

Project Period (FY) 
1996 – 1998

Project Status 
Completed(Fiscal Year 1998)

Budget Amount *help 
¥2,100,000 (Direct Cost : ¥2,100,000)
Fiscal Year 1998 : ¥500,000 (Direct Cost : ¥500,000)
Fiscal Year 1997 : ¥600,000 (Direct Cost : ¥600,000)
Fiscal Year 1996 : ¥1,000,000 (Direct Cost : ¥1,000,000)

Keywords  electronic states / MO calculations / PF_3 / Ni(111) / Berry phase / CI calculations / LCAO calculations / pseudopotential calculations / molecule manipulations / 励起He原子 / クラスター模型 / 電子状態計算 / Ge (110)表面 / 1電子密度行列 / 占有電子数 
Research Abstract 
We prepared several types of electronic state calculations such as MO, pseudopotential, LCAO, and CI methods, for investigating electronic states at solid surfaces with particular attention for practical applications to dynamical processes related to electron transfer. Although we still have many points to be considered further, we applied those codes to simplified version for the following systems : 1) For PF_3/Ni (l11), we look at the effect of Berry phase in PSD and the rotational states of 2 PP_3 molecules located at the next neighbor distance of Ni(111)surface. We found an extremely small barrier height of rotation, which indicates that the potential height is mostly due to the substrate Ni. We calculated separately the Ni clusters, which show nearly degenerate totalspin states and found difficulty of determining the ground state. To clarify this point we are now making the CI calculations. 2)We made the pseudopotential calculations on the H_2/Al with a fixed (parallel) geometry as a function of H_2surface distance to deal with the dynamical processes, such as sorption and dissociation. We found 2 potential minima corresponding to the molecular adsorption and dissociative chemisorption. We are now to obtain the full potential curves by removing the constraints of molecular geometry. 3)As an application of the method of time evolution, we made numerical calculations of atoms and ions with 2 electrons and obtained good agreement to experimental results. Also we developed numerical method of obtaining the dielectric functions of mesoscopic systems. 4)To study effects of electric current in molecule manipulations with STM tip, we formulated the inelastically scattered component of the current leaving intramolecular vibrations behind. We showed that our formulation explain experimental results qualitatively with using electronic states obtained by t.he LCAO method.

Report
(4results)
Research Output
(12results)