Defect species in vitreous silica - a molecular dynamics simulation

The properties of overcoordinated defect species in vitreous silica were analyzed using the molecular dynamics computer simulation technique. The defect species are 3-fold- oxygen and 5-fold silicon. Frequency spectra, SiOSi bond angle distribution, and SiO bond lengths are presented for normally coordinated species and for defect species. Results indicate the presence of the C₃ ⁺ defect in vitreous silica. Also, a compression of the SiOSi bond angle and an expansion in the SiO bond length occur for the C₃ ⁺ oxygen defect.