| Project/Area Number |
12355001
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| Research Category |
Grant-in-Aid for Scientific Research (A)
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| Allocation Type | Single-year Grants |
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| Section | 展開研究 |
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| Research Field |
Applied materials science/Crystal engineering
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| Research Institution | Nagoya Univercity |
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Principal Investigator |
SAKATA Makoto Nagoya Univercity, Graduate School of Engineering, Professor, 大学院・工学研究科, 教授 (40135306)
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| Co-Investigator(Kenkyū-buntansha) |
TAKATA Masaaki Nagoya Univercity, Graduate School of Engineering, Associate Professor, 大学院・工学研究科, 助教授 (60197100)
NISHIBORI Eiji Nagoya Univercity, Graduate School of Engineering, Research Associate, 大学院・工学研究科, 助手 (10293672)
HARADA Jinpai Rigaku Corporation, X-ray research center, Researcher, X線研究所, 研究職
TANAKA Hiroshi Nagoya Univercity, Faculty of Science and Engineering, Associate Professor, 総合理工学部, 助教授 (10284019)
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| Project Period (FY) |
2000 – 2002
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| Project Status |
Completed (Fiscal Year 2002)
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| Budget Amount *help |
¥41,250,000 (Direct Cost: ¥38,100,000、Indirect Cost: ¥3,150,000)
Fiscal Year 2002: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2001: ¥11,960,000 (Direct Cost: ¥9,200,000、Indirect Cost: ¥2,760,000)
Fiscal Year 2000: ¥27,600,000 (Direct Cost: ¥27,600,000)
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| Keywords | Maximum Entropy Method / Rietveld Analysis / Metal organic complex / Genetic Algorithm / Endohedral Metallofullerene / Charge density / Crystal structure / Structure determination / 酸素分子 / 近似結晶 / マンガン酸化物 / チタン酸鉛 / 結晶構造解析 / 軌道整列 / 孤立五員環則 |
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| Research Abstract |
There are three aims of this study. They are 1) to establish the accurate structure analytical method for newly developed sophisticated materials, such as fullerene compounds, 2) to find out the accurate. structure of these materials, particularly, endohedral metallo-fullerene compounds at electron level and 3) to propose next step of modern crystallography in which huge computing power is available. First of all, it was find out that the combination of Rietveld refinements and the Maximum Entropy Method (Rietveld/MEM) was a very powerful method to refine accurate charge density distributions of any crystalline compounds in powder form. This is extremely useful to find out accurate structure of fullerene compounds, because endohedral metallo-fullerene compounds can be obtained only in powder form. This allows flexibility of structural varieties sometimes occurred in fullerene compounds ; such as hemispherical distribution of a single atom. There is no doubt first aim is completed
By using RietveldMEM, accurate electron density distributions were obtained not only for endohedral metallo-fullerene such as M@C_<82>, where M represents Lantanide metals, but also micro porous metal-organic solids, such as CPL- 1 (coordination polymer 1 with pillared layer structure). In the latter case, the experimentally obtained MEM electron density revealed that van der Waals dimmers of physisorbed oxygen molecules locate in the middle of nanochannels and form a one-dimensional ladder structure aligned to the host channel structure. In both cases, synchrotron powder X-ray data are used for RietveldMEM analysis. Considering these facts, the second aim is completed.
In order to study the third aim, the present project terminated one year earlier and the new project has been started following this project.
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