Fumed Silica Particles Polydimethylsiloxane Oligomers Interface. 2. Quantum Chemical Modelling of Particle Surface. Tetragonal Packing

Two model configurations of a silica supercluster have been considered using two identical quantum-chemical techniques, AM1 and PM3. Differences in the technique parameters allowed to examine the impact of the straightened (AM1) and bent (PM3) configurations of the siloxane chains on the vibrational spectra of the models. Comparing the calculated spectra with the experimental ones, a bent configuration of the siloxane chains of the fumed silica particles is suggested to be a reality. Quantitative characteristics of the supercluster irregularity are presented in the internal coordinates and the reasons for the fumed silica amorphicity are discussed.

Authors
Khavryutchenko V.D.1 , Nikitina E.A. 2 , Sheka E.F. 3 , Barthel W.H.4 , Weis J.4
Number of issue
9-10
Language
English
Pages
1-24
Status
Published
Volume
1999
Year
1999
Organizations
  • 1 Institute of Surface Chemistry, Natl. Academy of Sciences of Ukraine, Kiev, 252028, Ukraine
  • 2 Institute of Applied Mechanics, Russian Academy of Sciences, Leninsky prospekt, 31A, Moscow, 117334, Russian Federation
  • 3 Russ. Peoples' Friendship University, General Physics Department, ul. Ordjonikidze, 3, Moscow, 117302, Russian Federation
  • 4 Wacker-Chemie GmbH, Werk Burghausen, D-84480 Burghausen, Germany
Date of creation
19.10.2018
Date of change
19.10.2018
Short link
https://repository.rudn.ru/en/records/article/record/527/