Chemistry, Physics and Technology of Surface, 2013, 4 (3), 260-265.

Quantum Chemical Study on the Spherical Silicon Dioxide Molecules Formation Due To Silicic Acid Polymerization



O. V. Filonenko, V. V. Lobanov

Abstract


Formation of hollow oligomers of spherical single-frame structure in silicic acid solutions has been analyzed by density functional method using hybrid exchange-correlation functional B3LYP and 6‑31 G** basis set. It has been shown that formation of hollow spherical silicon dioxide molecules is energetically favorable, in contrast to its reverse reaction of hydrolysis.

Keywords


spherical structure; dioxide molecule; density functional theory; silicic acid

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Copyright (©) 2013 O. V. Filonenko, V. V. Lobanov

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