2009 Fiscal Year Final Research Report
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
|
| 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 |
|---|
| 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.
|
