2010 Fiscal Year Final Research Report
Development of a method analyzing electronic structure by using MEM, and its application to functional coordinated polymers.
| Project/Area Number |
20540315
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Condensed matter physics I
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| Research Institution | Shimane University |
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Principal Investigator |
TANAKA Hiroshi Shimane University, 総合理工学部, 准教授 (10284019)
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| Project Period (FY) |
2008 – 2010
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| Keywords | MEM / 最大エントロピー法 / X線回折 / 電子構造解析 / 静電ポテンシャル |
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| Research Abstract |
We extended the method evaluating the electrostatic potential by analyzing X-ray diffraction data on the basis to maximum entropy method, and made it applicable to any crystalline system. We also made software calculating the electric field vectors from the obtained electrostatic potential, and visualizing them in 3 dimensions. Furthermore, we developed an analysis method for electrostatic potential which corresponds to the AIM (Atom in Molecules) analysis in charge density. We applied these methods to several materials, and shows the efficiency of the method.
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