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Peculiarities of the silica surface center structure in rigid dehydroxidation conditions
Author(s) -
Litinsky A. O.,
Perminov V. N.,
Vasiljeva G. Y.
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21196
Subject(s) - atom (system on chip) , surface (topology) , quantum chemical , chemistry , oxygen atom , center (category theory) , potential energy surface , atomic physics , electronic structure , crystallography , computational chemistry , molecular physics , molecule , physics , geometry , organic chemistry , mathematics , computer science , embedded system
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 SiO 2 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