Peculiarities of the silica surface center structure in rigid dehydroxidation conditions

Autor:	A. O. Litinsky, G. Y. Vasiljeva, V. N. Perminov
Rok vydání:	2006
Předmět:	Surface (mathematics) Chemistry Structure (category theory) Center (group theory) Condensed Matter Physics Atomic and Molecular Physics and Optics Crystallography Chemical bond Atom Surface layer Physical and Theoretical Chemistry Atomic physics Quantum Characteristic energy
Zdroj:	International Journal of Quantum Chemistry. 107:326-329
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.21196
Popis:	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 132° ÷ 133°, the basic state was triple and at α < 132° ÷ 133°, it was single. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
Databáze:	OpenAIRE
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