The Novel Method for Fine Structural Analysis by the MEM Combined with Rietveld Analysis.

MEM 与 Rietveld 分析相结合的精细结构分析新方法。

• 批准号: 07455008
• 负责人: TAKATA Masaki
• 金额: $ 4.16万
• 依托单位: Shimane University (1997)Nagoya University (1995-1996)
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 1995
• 资助国家: 日本
• 起止时间: 1995 至 1997
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-07455008/
• 关键词: Maximum Entropy Method; Rietveld Analysis; Powder Diffraction; Fine Structure Analysis; Metallo fullerence; Charge Density

This research project had been carried out to develop the novel method of fine structural analysis using the Maximum Entropy Method (MEM) combined with Rietveld analysis. This method employs the Rietveld Analysis to deconvolute the complicated powder pattern to estimate integrated intensities of each reflections for the MEM analysis. As the final result, we can obtain the fine charge density including information of bonding nature etc.from power diffraction data. The aim of this work was to extend a potential of the structural analysis and then to open a door to "new crystallography" by the improvement of an ability of MEM using a merit of the Rietveld analysis for the powder pattern fitting. Consequently, the work was achieved sucessfully and the present method has been already applied to many fullerene-related materials, high-Tc superconductors and etc. Among them, the sucess of the structural analysis of metallofullerene, Y@C_<82>, was one of the greatest results in this project. This has been published in Nature (377 (1995) 46-49) and reported in some news papers.The MEM combined with Rietveld analysis shall become key method of the structural studies of complicated materials.

本研究计画系将最大熵法与Rietveld分析相结合，以发展精细结构分析的新方法。该方法采用Rietveld分析来解卷积复杂的粉末图案，以估计用于MEM分析的每个反射的积分强度。作为最终结果，我们可以从粉末衍射数据中获得精细的电荷密度，包括成键性质等信息。这项工作的目的是扩大潜在的结构分析，然后打开一扇门，以“新的晶体学”的MEM使用的Rietveld分析的粉末图案拟合的优点的能力的改善。该方法已成功地应用于富勒烯相关材料、高温超导体等的研究，其中金属富勒烯Y@C_的结构分析<82>是本项目的最大成果之一。这一研究成果已发表在Nature（377（1995）46-49）上，并在一些报刊上报道，MEM与Rietveld分析相结合将成为复杂材料结构研究的重要方法。

项目成果

M.Takata: "The Structure of Endohedral Di-Metallofullerene Sc_2@C_<84>.," Phys.Rev.Lett.,. 78. 3330-3333 (1997)

M.Takata：“内嵌二金属富勒烯 Sc_2@C_<84>. 的结构”，Phys.Rev.Lett.，。

M.Takata他: "Direct Observation of Pr-CuO_2 Hybridization in PrBa_2Cu_3O_<7-δ> by the MEM Charge Density Study." Physica C. 262(印刷中). (1996)

M. Takata 等人：“通过 MEM 电荷密度研究直接观察 PrBa_2Cu_3O_<7-δ> 中的 Pr-CuO_2 杂交”（出版中）。

E.Nishibori: "Structural Studies of Endohedrel Metallofullerenes by Syndrotron Radiation Powder Dithrection" J.Synchrofrom Red.4(in press). (1997)

E.Nishibori：“通过 Syndrotron 辐射粉末二聚对内嵌金属富勒烯进行结构研究”J.Synchrofrom Red.4（印刷中）。

M.Takata, E.Nishibori, T.Takayama, M.Sakata, K.Kodama and M.Sato: "The Nuclear Density of YBCO by the Maximum Entropy Method Using Neutron Power Data." Physica C. 262. 176-179 (1996)

M.Takata、E.Nishibori、T.Takayama、M.Sakata、K.Kodama 和 M.Sato：“使用中子功率数据通过最大熵法计算 YBCO 的核密度。”

M.Takata: "Direct Observation of Pr-CuO_2 Hybridization in PrBa_2Cu_3O_<7-8> by the MEM Charge Density Study" Physica C. 262. 340-343 (1996)

M.Takata：“通过MEM电荷密度研究直接观察PrBa_2Cu_3O_<7-8>中的Pr-CuO_2杂化”Physica C. 262. 340-343 (1996)