Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1485037 | Journal of Non-Crystalline Solids | 2008 | 5 Pages |
Abstract
Local structure of Te3X2 (X = Cl, Br) chalcohalide glasses were studied using ab initio molecular orbital (MO) theory. The calculation results were compared with Mössbauer spectroscopic parameters in terms of electric-field gradient and electron density at each Te site. In addition, the existence of terminal bond –Te–X was examined. The MO analysis of Te-chain and Te-chain with Cl atoms within a picture of the frontier orbital theory elucidated that the localized orbital at –TeCl2– site is important to form tellurium halide glass.
Keywords
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Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
Shigeru Suehara, Olivier Noguera, Takashi Aizawa, Taizo Sasaki, Jacques Lucas,