Ab initio self-consistent-field molecular orbital calculations on defects associated with radiation damage in alpha quartz

Fiona Sim, C. R A Catlow, Michel Dupuis, J. D. Watts

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

A series of ab initio self-consistent-field molecular orbital (SCF-MO) calculations, on defect centers involved in radiation damage of α quartz, is reported. Calculations were performed on a 21 atom cluster (Si 5O16 12-), using a 3-21 G basis set. The long-range Coulomb interactions of a quartz were included, by surrounding the 21 atom cluster with 956 point charges, so that on geometry optimization, the characteristic features of α quartz were maintained. Various defect centers containing A13+ substitutional ions, and their compensating electron-hole and proton defects were studied. The results obtained for the [A1O4]0 center are in close agreement with electron spin resonance (ESR) data. Calculations were also performed on the oxygen vacancy and related defects, such as the E ′1 and E ′4 defects, where qualitative agreement with ESR results was obtained. An assessment is made, of the effect of including long-range Coulomb interactions, by comparison with other SCF-MO cluster models of these systems, which do not include these electrostatic effects.

Original languageEnglish
Pages (from-to)4215-4224
Number of pages10
JournalJournal of Chemical Physics
Volume95
Issue number6
Publication statusPublished - 1991

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Orbital calculations
Quartz
Radiation damage
Molecular orbitals
radiation damage
self consistent fields
molecular orbitals
quartz
Defects
defects
Coulomb interactions
Paramagnetic resonance
electron paramagnetic resonance
Atoms
Oxygen vacancies
atoms
Protons
Electrostatics
interactions
Ions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio self-consistent-field molecular orbital calculations on defects associated with radiation damage in alpha quartz. / Sim, Fiona; Catlow, C. R A; Dupuis, Michel; Watts, J. D.

In: Journal of Chemical Physics, Vol. 95, No. 6, 1991, p. 4215-4224.

Research output: Contribution to journalArticle

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