Element-selective charge density visualization of endohedral metallofullerenes using synchrotron X-ray multi-wavelength anomalous powder diffraction data

Sachiko Maki, Eiji Nishibori, Daisuke Kawaguchi, Makoto Sakata, Masaki Takata, Takashi Inoue, Hisanori Shinohara

研究成果: Contribution to journalArticle査読

3 被引用数 (Scopus)

抄録

An algorithm for determining the element-selective charge density has been developed using the maximum entropy method (MEM), Rietveld analysis and synchrotron X-ray multi-wavelength anomalous powder diffraction data. This article describes in detail both experimental and analytical aspects of the developed method. A structural study of yttrium mono-metallofullerene, Y@C82, 1:1 co-crystallized with toluene using the present technique is reported in order to demonstrate the applicability of the method even when only medium resolution data are available (d > 1.32Å). Element-selective MEM charge density maps, computed from synchrotron X-ray powder diffraction data collected at three distinct wavelengths around the yttrium K-absorption edge (∼0.727A), are employed for determining three crystallographic sites of the disordered yttrium.

本文言語英語
ページ(範囲)649-655
ページ数7
ジャーナルJournal of Applied Crystallography
46
3
DOI
出版ステータス出版済み - 6 2013
外部発表はい

All Science Journal Classification (ASJC) codes

  • 生化学、遺伝学、分子生物学(全般)

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