Defects in amorphous silica: Ab initio MO calculations
- 15 July 1984
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 81 (2) , 876-879
- https://doi.org/10.1063/1.447723
Abstract
SCF-MO calculations have been carried out on a number of silicon oxy-hydroxides chosen to simulate possible defects in amorphous silica. It is concluded that Si=O double bonds and four-membered SiOSiO rings are not plausible high-concentration defects. Support is provided for Galeener’s assignment of the D1 and D2 ‘‘defect’’ bands in the Raman spectrum of amorphous silica to eight- and six-membered rings, respectively.Keywords
This publication has 12 references indexed in Scilit:
- Bond energies in solid oxidesInorganic Chemistry, 1983
- Planar rings in glassesSolid State Communications, 1982
- Planar rings in vitreous silicaJournal of Non-Crystalline Solids, 1982
- Bond angles in disiloxane: A pseudo-potential electronic structure studyChemical Physics Letters, 1981
- Planar Four‐Coordinated Silicon?Angewandte Chemie International Edition in English, 1980
- Struktur und Reaktivität des Orthokohlensäure- und Orthokieselsäureesters des BrenzcatechinsAngewandte Chemie, 1979
- Structure and Reactivity of the Orthocarbonic and Orthosilicic Acid Esters of PyrocatecholAngewandte Chemie International Edition in English, 1979
- The influence of polarization functions on molecular orbital hydrogenation energiesTheoretical Chemistry Accounts, 1973
- Heats of reaction from self-consistent-field energies of closed-shell moleculesJournal of the American Chemical Society, 1969
- Über Siliciumchalkogenide. VI. Zur Kenntnis der faserigen Siliciumdioxyd‐ModifikationZeitschrift für anorganische und allgemeine Chemie, 1954