Peculiarities of the silica surface center structure in rigid dehydroxidation conditions |
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| Authors: | A. O. Litinsky V. N. Perminov G. Y. Vasiljeva |
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| Affiliation: | 1. Volgograd State Technical University, Lenin Avenue, 28, Volgograd 400131, Russian Federation;2. Volgograd State Technical University, Lenin Avenue, 28, Volgograd 400131, Russian FederationVolgograd State Technical University, Lenin Avenue, 28, Volgograd 400131, Russian Federation |
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| Abstract: | A model of molecular claster and nonempirical calculation schemes MP2/6‐31G*, MP4/6‐31G*, and MP2/DZVP2 were applied to study electronic and energy characteristics of the surface centers of different SiO2 modifications in rigid dehydroxidation conditions. It was established that depending on an angle α = Si′O′Si″ (where O′ is an oxygen atom of the nearest to the surface layer), O* atom corresponding with two surface Si atoms, could (i) form a chemical bond with one of the Si′ or Si″‐centers (an asymmetric configuration, α > 118° ÷ 120°); or (ii) be common for these centers (a symmetric configuration, α < 118° ÷ 120°). It was also established that when α > 132° ÷ 133°, the basic state was triple and at α < 132° ÷ 133°, it was single. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | molecular cluster nonempirical calculations silica surface rigid dehydroxidation |
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