Medium-Range Structure of TeO<sub>2</sub> Glass from Molecular Orbital Calculations
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- UCHINO Takashi
- Institute for Chemical Research, Kyoto University
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- KIM Sae-Hoon
- Ceramic Materials Research Institute, Hanyang University
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- YOKO Toshinobu
- Institute for Chemical Research, Kyoto University
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- FUKUNAGA Toshiharu
- Department of Crystalline Materials Science, School of Engineering, Nagoya University
Bibliographic Information
- Other Title
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- 分子軌道法によるTeO<sub>2</sub>ガラスの中距離構造モデルの提案
- Medium Range Structure of TeO2 Glass fr
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Abstract
Ab-initio molecular orbital calculations have been performed on the cluster modeling the medium-range structure of TeO2 glass at the Hartree-Fock level. The calculations have reasonably reproduced a neutron radial distribution function and Raman spectrum observed for TeO2 glass. The calculated results have also demonstrated that the short- and medium-range structures of TeO2 glass cannot be interpreted in terms of the structural unit of either α-TeO2 or β-TeO2 crystal, suggesting that TeO2 glass has an inherent structure that can not be found in the corresponding crystals.
Journal
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- Journal of the Ceramic Society of Japan
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Journal of the Ceramic Society of Japan 105 (1219), 201-205, 1997
The Ceramic Society of Japan
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Keywords
Details 詳細情報について
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- CRID
- 1390282680254860544
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- NII Article ID
- 110002289130
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- NII Book ID
- AN10040326
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- ISSN
- 18821022
- 09145400
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- NDL BIB ID
- 4160853
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed