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

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)649-655
Number of pages7
JournalJournal of Applied Crystallography
Volume46
Issue number3
DOIs
Publication statusPublished - Jun 1 2013
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Biochemistry, Genetics and Molecular Biology(all)

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