Theoretical study for high-symmetric metal-encapsulated silicon and germanium clusters
| Project/Area Number |
17550130
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Functional materials chemistry
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| Research Institution | Kyushu University |
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Principal Investigator |
MOGI Koichi Kyushu University, Interdisciplinary Graduate School of Engineering Science, Research Associate (30304835)
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| Co-Investigator(Kenkyū-buntansha) |
HASHIMOTO Tomohiro Gifu University, Faculty of Regional Studies, Research Associate (00334920)
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| Project Period (FY) |
2005 – 2006
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| Project Status |
Completed (Fiscal Year 2006)
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| 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)
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| 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 |
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| 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.
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Report
(3 results)
Research Products
(5 results)
