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

Authors

  • O. V. Filonenko Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • V. V. Lobanov Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine

Keywords:

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

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.

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How to Cite

(1)
Filonenko, O. V.; Lobanov, V. V. Quantum Chemical Study on the Spherical Silicon Dioxide Molecules Formation Due To Silicic Acid Polymerization. Him. Fiz. Tehnol. Poverhni 2013, 4, 260-265.

Issue

Vol. 4 No. 3 (2013): Chemistry, Physics and Technology of Surface / Himia, Fizika ta Tehnologia Poverhni

Section

Articles

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