2002 Fiscal Year Final Research Report Summary
Electronic Structures of Assembled Transition Metal Complexes
| Project/Area Number |
10149105
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas (A)
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Osaka University |
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Principal Investigator |
YAMAGUCHI Kizashi Osaka University, Professor, 大学院・理学研究科, 教授 (80029537)
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| Co-Investigator(Kenkyū-buntansha) |
YONEMITSU Kenji Insutute for Molecular Science, Associated Professor, 分子科学研究所, 助教授 (60270823)
KOGA Nobuaki Nagoya Univerisity, Professor, 人間情報学部, 教授 (80186650)
KAWAMURA Takashi Gifu University, Professor, 工学部, 教授 (40026125)
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| Project Period (FY) |
1998 – 2001
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| Keywords | exchange integrals / ab initio calculation / path integral centroid / quantum spin / mesoscopic system |
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| Research Abstract |
Our unified efforts have accomplished several scientific achievements and unique contributions to the project. Some of them are summarized as follows :
(1) Systematic hybrid calculations of J-values for assembled metal complexes,
(2) Development of the original general spin orbital (GSO) DFT software for noncollinear magnetic systems such as Mn oxides and Fe sulfides,
(3) Elucidation of the mechanism of macroscopic quantum tunnelings (MQT) in single-molecule magnet,
(4) Detailed studies on the electron and spin delocalization in the Rh-Rh metal-metal bond and related binuclear species,
(5) Theoretical analysis of the reaction mechanisms by the Pt-Co, Pd-Rh and Pt-Rh catalysts,
(6) Theoretical illuminations of CDW, SDW and other electronic phases in the MMX chains such as the PtPtX system.
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