2002 Fiscal Year Final Research Report Summary
Development of new system for accurate charge density analysis of advanced materials
| 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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| Keywords | Maximum Entropy Method / Rietveld Analysis / Metal organic complex / Genetic Algorithm / Endohedral Metallofullerene / Charge density / Crystal structure / Structure determination |
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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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Research Products
(12 results)
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[Journal Article] Formation of a one-dimensional array of oxygen in a microporous metal-organic solid2002
Author(s)
Kitaura, R., Kitagawa, S., Kubota, Y., Kobayashi, TC., Kindo, K., Mita, Y., Matsuo, A., Kobayashi, M., Chang, HC., Ozawa, TC., Suzuki, M., Sakata, M., Takata, M.
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Journal Title
Science 298
Pages: 2358-2361
Description
「研究成果報告書概要(欧文)」より
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[Journal Article] ENIGMA: maximum-entropy method program package for huge systems2002
Author(s)
Tanaka, H., takata, M., Nishibori, E., Kato, K., Iishi, T., sakata, M.
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Journal Title
J Appl.Cryst. 35
Pages: 282-286
Description
「研究成果報告書概要(欧文)」より
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[Journal Article] The large Debye-Scherrer camera installed at SPring-8 BL02B2 for charge density studies2001
Author(s)
Nishibori, E., Takata, M., Kato, K., Sakata, M., Kubota, Y., Aoyagi, S., Kuroiwa, Y., Yamakata, M., Ikeda, N.
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Journal Title
Nucl.Inst.Meth. A467
Pages: 1045-1048
Description
「研究成果報告書概要(欧文)」より
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[Journal Article] Evidence for Pb-O covalency in tetragonal PbTiO_32001
Author(s)
Kuroiwa, Y., Aoyagi, S., Sawada, A., Harada, J., Nishibori, E.takata, M., Sakata, M.
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Journal Title
Phys.Rev.Lett. 87
Pages: 217601
Description
「研究成果報告書概要(欧文)」より
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[Journal Article] C_<66> fullerene encaging a scandium dimer2000
Author(s)
Wang, CR., Kai, T., Tomiyama, T., Yoshida, T., Kobayashi, Y., ishibori, E., Takata, M., Sakata, M., Shinohara, H.
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Journal Title
Nature 408
Pages: 426-427
Description
「研究成果報告書概要(欧文)」より
