Abstract
Using the LCAO MO SCF method in the MNDO valence approximation, we have carried out a systematic study of the electronic and spatial structure of cluster models of the bulk phase and the hydroxylated and chemically modified surface of silica surface. We propose a technique for taking into account the crystallochemical environment of the clusters modeling the bulk phase of SiO2, based on passivation of the abnormal valencies at the boundary of the clusters by hydrogen atoms, the geometrical location of which ensures homogeneity in the electron density distribution on the silicon atoms of the model fragment. We give a comparative analysis of the electronic characteristics of the studied cluster models. We consider the nature of the adsorption centers and the properties of the hydroxylated and modified silica surface.
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Translated from Teoreticheskaya i Éxperimental'naya.Khimiya, Vol. 22, No. 5, pp. 533–545, September–October, 1986.
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Gorlov, Y.I., Zaets, V.A. & Chuiko, A.A. Investigation of the electronic structure and properties of cluster models of silica by the MNDQ method. Theor Exp Chem 22, 509–520 (1987). https://doi.org/10.1007/BF00522535
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DOI: https://doi.org/10.1007/BF00522535