1999 Fiscal Year Final Research Report Summary
Accurate structure analyses of fullerene compounds by the Maximum Entropy Method
| Project/Area Number |
08405003
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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 | 一般 |
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| Research Field |
Applied materials science/Crystal engineering
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| Research Institution | Nagoya University |
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Principal Investigator |
SAKATA Makoto Nagoya University, School Engineering, Professor, 工学研究科, 教授 (40135306)
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| Co-Investigator(Kenkyū-buntansha) |
NISHIBORI Eiji School Engineering, Research Associate, 工学研究科, 助手 (10293672)
TAKATA Masaki School Engineering, Associate, 工学研究科, 助教授 (60197100)
SHINOHARA Hisanori Faculty Science, Professor, 理学研究科, 教授 (50132725)
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| Project Period (FY) |
1996 – 1999
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| Keywords | endohedral metallo-fullerene / Sc@CィイD282ィエD2 / ScィイD22ィエD2@CィイD284ィエD2 / Maximum Entropy Method / charge density / alkalidope fullerene / fullerene / accurate structure |
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| Research Abstract |
There are three aims of this study. They are 1) to establish the accurate structure analytical method for fullerene compounds, 2) to find out the accurate structure of endohedral metallo-fullerene compounds at electron level and 3) to have better understanding of the relationships between superconductivity of alkalidope fullerene compounds and their structural characteristic. First of all, it was found out that the combination of Rietveld refinements and the Maximum Entropy Method (RietveldMEM) was a very powerful method to determine accurate charge density distribution of fullerene compounds. For example, it can allow flexibility of structural varieties sometimes occurred in fullerene compounds ; such as hemispherical distribution of a single atom. By using RietveldMEM, accurate electron density distributions were obtained for Sc@CィイD282ィエD2, ScィイD22ィエD2@CィイD284ィエD2, ScィイD23ィエD2@CィイD282ィエD2 and some others. The most surprising result was that encapsulated three Sc atoms formed triangular cluster in ScィイD23ィエD2@CィイD282ィエD2. For alkalidope fullerene, it was found out that there was clear relationship between charge transfer and transition temperature to superconductors, Tc, that is as charge transfer to fullerene cage increased, Tc increased.
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[Publications] M. Takata, N. Machida, E. Nishibori, B. Umeda, M. Sakata, K. Tanigaki, M. Kosaka, I. Hirosawa, and J. Mizuki: "The MEM Charge Density Study of RbィイD22ィエD2CsCィイD260ィエD2, KィイD22ィエD2RbCィイD260ィエD2, and LiィイD22ィエD2CsCィイD260ィエD2 by Synchrotron Radiation Powder Method"Jpn. J. Appl. Phys.. Vol. 38-1. 122-125 (1999)
Description
「研究成果報告書概要(欧文)」より
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