On the condensation mechanism of the dioxides of sixth-group elements: an ab initio approach

A quantum mechanical ab initio simulation of XO 2 molecules (X = O, S, Se, Te and Po) and the relevant dimers has been performed. The X-O bond polarity and the bent configuration of the XO 2 species are discussed as factors governing their condensation mechanisms. Three points are emphasized: (i) th...

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Bibliographic Details
Published in:Philosophical magazine letters 2007-12, Vol.87 (12), p.979-988
Main Authors: Soulis, M., Mirgorodsky, A. P., Merle-Mejean, T., Thomas, P.
Format: Article
Language:English
Subjects:
Constant-composition solid-solid phase transformations: polymorphic, massive, and order-disorder
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Materials science
Phase diagrams and microstructures developed by solidification and solid-solid phase transformations
Physics
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Summary:A quantum mechanical ab initio simulation of XO 2 molecules (X = O, S, Se, Te and Po) and the relevant dimers has been performed. The X-O bond polarity and the bent configuration of the XO 2 species are discussed as factors governing their condensation mechanisms. Three points are emphasized: (i) the fundamental difference between the constitution of the condensed phases of OO 2 and SO 2 , on the one hand, and those of SeO 2 and TeO 2 , on the other; (ii) the occurrence of polymorphism in crystalline TeO 2 and its absence in crystalline SeO 2 ; (iii) the driving forces of the γ-α polymorph transformation in crystalline TeO 2 .
ISSN:0950-0839
1362-3036
DOI:10.1080/09500830701666162