| Project/Area Number |
17550130
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Functional materials chemistry
|
|---|
| Research Institution | Kyushu University |
|---|
Principal Investigator |
MOGI Koichi Kyushu University, Interdisciplinary Graduate School of Engineering Science, Research Associate (30304835)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
HASHIMOTO Tomohiro Gifu University, Faculty of Regional Studies, Research Associate (00334920)
|
|---|
| Project Period (FY) |
2005 – 2006
|
| Project Status |
Completed (Fiscal Year 2006)
|
| Budget Amount *help |
¥3,600,000 (Direct Cost: ¥3,600,000)
Fiscal Year 2006: ¥1,700,000 (Direct Cost: ¥1,700,000)
Fiscal Year 2005: ¥1,900,000 (Direct Cost: ¥1,900,000)
|
|---|
| Keywords | Theoretical Chemistry / metal-encapsulated cluster / silicon cluster / germanium cluster / lanthanide-encapsulated cluster / 金属内包 / クラスター / シリコン / 希土類 |
|---|
| Research Abstract |
It is well known that carbon fullerene has high symmetrical I_h structure, though silicon and germanium clusters, Si_<60> or Ge_<60>, have not been observed on I_h conformation, which are not global minimums. From mathematical prediction M_12, M_20, M_32 and all the rest clusters (M=silicon or germanium) have also I_h conformation. From molecular orbital analysis Si1_<12>^<2-> and Ge_<12>^<2-> have I_h conformation, although these anionic structures could not stable in normal condition. The combinational metals on the origin (center of cluster) of on their cluster do not destroy I_h conformation. In this project, we focus on the possibility of these high-symmetric metal-encapsulated silicon and germanium clusters theoretically. From high-quality density functional theory (DFT) calculations, Zn@Ge_12 and La@Si_20, Ce@Si_20 have the minimum on I_h conformation. We analyzed the optical property of these metal-encapsulated silicon and germanium clusters. For these proposes we developed the computational program which take into account the relativistic effect on these clusters.
|
