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Cluster modelling of the oxygen vacancy in the SiO 2 −GeO 2 system
Author(s) -
Sulimov V. B.,
Sokolov V. O.,
Poumellec B.
Publication year - 1996
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221960118
Subject(s) - oxygen , cluster (spacecraft) , mndo , vacancy defect , doping , center (category theory) , materials science , atomic physics , chemistry , crystallography , physics , computer science , molecule , optoelectronics , operating system , organic chemistry
The results of computer modelling of the neutral oxygen vacancy in Ge‐doped silica and Si‐doped germania with the semi‐empirical method MNDO in the molecular cluster approximation are presented. A choice of a model for the oxygen‐deficient center in these glasses is made. The results support the neutral oxygen vacancy as the model for the oxygen‐deficient center.