Premium
Theory of H(I) Centers in Vitreous Silicon Dioxide
Author(s) -
Dianov E. M.,
Sokolov V. O.,
Sulimov V. B.
Publication year - 1988
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.2221470130
Subject(s) - mindo , silicon dioxide , silicon , cluster (spacecraft) , materials science , vacancy defect , atomic physics , atom (system on chip) , linear combination of atomic orbitals , oxygen , hydrogen , computational chemistry , chemistry , density functional theory , crystallography , molecule , optoelectronics , physics , composite material , basis set , organic chemistry , computer science , embedded system , programming language
Electronic structure, optical, and ESR properties of a hydrogen atom bound in an oxygen vacancy in vitreous silicon dioxide are investigated by means of a semiempirical LCAO MO method (MINDO/3) in a molecular cluster approach. Three charge states of the defect are considered. The properties of the neutral defect prove to be in good agreement with experimental data on H(I) centers in silica glass.