1999 Fiscal Year Final Research Report Summary
Electronic states of metalloid-clusters in solids
| Project/Area Number |
10450232
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical properties of metals
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| Research Institution | KYOTO UNIVERSITY |
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Principal Investigator |
ADACHI Hirohiko Kyoto Univ., Engineering, Professor, 工学研究科, 教授 (60029105)
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| Co-Investigator(Kenkyū-buntansha) |
OGASAWARA Kazuyoshi Kyoto Univ., Engineering, Research Assoc., 工学研究科, 助手 (10283631)
NISHITANI Shigeto Kyoto Univ., Engineering, Research Assoc., 工学研究科, 助手 (50192688)
TANAKA Isao Kyoto Univ., Energy Science, Assoc. Prof., エネルギー科学研究科, 助教授 (70183861)
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| Project Period (FY) |
1998 – 1999
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| Keywords | Metal borides / DV-Xalpha method / molecular orbitals / cluster method / electronic states / chemical bondings |
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| Research Abstract |
Metalloid elements such as boron and silicon form clusters in metal matrix.
They show dimers, chains, 2D-layers etc. depending upon their hosts and compositions. Boron is especially interesting because of its small atomic radius; i.e., 80pm. For example, B forms 2D layers in MgBィイD22ィエD2, TiBィイD22ィエD2, AlBィイD22ィエD2; They are hard, refractory and exhibit high electrical conductivity.
3D structures can be found in CaB6 and LaB6 in which BィイD26ィエD2 octahedron and metal atoms form CsCl type structure. BィイD212ィエD2 cluster can be found in YBィイD212ィエD2 and AlBィイD212ィエD2.
In spite of the usefulness of these metalloids clusters, its electronic states has not been clarified except for some special compounds.
In the present study, systematic investigation by first principles molecular orbital calculation of these systems has been made in order to understand their bonding mechanisms as well as electronic mechanisms behinds macroscopic properties of these compounds.
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