粉末回折法による電子密度分布 (粉末回折法の新しい展開<特集>)

概要

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A recent progress of the Maximum Entropy Method to obtain a precise electron density distribution from X-ray powder diffraction data is reviewed. Results for rutile (TiO<SUB>2</SUB>), fcc metal Al and hcp metal Mg are given. In rutile case, apical and equatorial bonds of TiO<SUB>6</SUB> octahedra are visible in the MEM density map, which is the electron density map obtained by the Maximum Entropy Method. The nuclear density distribution of rutile is also shown, in which it is seen that the nuclear is localized only on the atomic site. The MEM map of Al looks to be well described by the nearly free electron model. On the other hand, in the case of Mg, the small electron density peaks are seen between three Mg atoms on the basal plane, on which electronic layers are formed in this subsatnce.
日本結晶学会の論文