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Element‐selective charge density visualization of endohedral metallofullerenes using synchrotron X‐ray multi‐wavelength anomalous powder diffraction data
Author(s) -
Maki Sachiko,
Nishibori Eiji,
Kawaguchi Daisuke,
Sakata Makoto,
Takata Masaki,
Inoue Takashi,
Shinohara Hisanori
Publication year - 2013
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s002188981300592x
Subject(s) - yttrium , powder diffraction , synchrotron , diffraction , materials science , metallofullerene , charge density , wavelength , rietveld refinement , synchrotron radiation , crystallography , analytical chemistry (journal) , chemistry , optics , physics , optoelectronics , oxide , metal , chromatography , quantum mechanics , metallurgy
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@C 82 , 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 > 1.32 Å). 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 (∼0.727 A), are employed for determining three crystallographic sites of the disordered yttrium.