Fumed Silica Structure and Particle Aggregation: Computational Modelling and Verification by Vibrational Spectroscopy

This article presents the method of particle formation by dividing a bulk to fine particles. The quantum-chemical level simulation was performed to study step-bystep the conversion process from small parts of a crystal body to small sized silica particles. Vibrational spectroscopy (infrared and inelastic neutron scattering) was used to verify simulated structures. © 2008 VCH Verlagsgesellschaft mbH. All rights reserved..

Authors
Khavryutchenko V.1 , Nikitina E. 2 , Barthel H.3, 4 , Weis J.3, 4, 5 , Sheka E. 6
Collection of articles
Organosilicon Chemistry I: From Molecules to Materials
Publisher
Wiley
Language
English
Pages
734-738
Status
Published
DOI
10.1002/9783527620777.CH116C
Year
2008
Organizations
  • 1 Institute of Surface Chemistry, National Academy of Sciences of Ukraine, Kiev, 252028, Ukraine
  • 2 Institute of Applied Mechanics, Russian Academy of Sciences, Leninshy Prospekt, 31A, Moscow, Russian Federation
  • 3 Wacker-Chemie GmbH, Werk Burghausen, Burghausen, D-84480, Germany
  • 4 Wacker-Chemie GmbH, Geschäftsbereich S, Werk Burghausen, Johannes-Heß-Str. 24, Burghausen, D-84489, Germany
  • 5 Consortium of Electrochemical Industry GmbH, Zielstattstraße 20, Munich, 81379, Germany
  • 6 Russian People's Friendship University, General Physics Department, ul. Ordjonikidze, 3, Moscow, 117302, Russian Federation
Keywords
Fumed silica particles; Quantum-chemical modeling; Semiempirical; Silica clusters; Vibrational spectroscopy
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