Local structure of Se in cancrinite: X-ray absorption fine structure theoretical analysis

Soldatov AV.; Yalovega GE.

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Local structure of Se in cancrinite: X-ray absorption fine structure theoretical analysis

机译：Local structure of Se in cancrinite: X-ray absorption fine structure theoretical analysis

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A theoretical "ab initio" analysis of the polarized X-ray absorption spectrum of selenium in a cancrinite matrix based on a full multiple-scattering theory has been performed. Comparison of the theoretical spectra with the experimental results shows that Se atoms form dimerized chains in the channels of the cancrinite matrix with an interchain distance of about 4.8 Angstrom. In addition the distribution of unoccupied partial s-, p- and d- electronic states of Se has been obtained. Density of states analysis provides some insight into the chemical bonding of Se in cancrinite. The results suggest that the interaction of Se atoms with the matrix is the cause of the unusually large Se-Se distance in dimers. (C) 2000 Elsevier Science Ltd. All rights reserved. References: 14

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《Solid State Communications》 |2000年第6期|315-319|共5页
作者
Soldatov AV.; Yalovega GE.;
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作者单位

Univ Western Ontario, Ctr Chem Phys, Dept Chem, London, ON, Canada.;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
Nanostructures; Crystal structure and symmetry; Exafs; Nexafs; Sexafs; Electronic band structure; Chains; Channels; Spectra;

Local structure of Se in cancrinite: X-ray absorption fine structure theoretical analysis

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