Molecular dynamics study of the vibrational pattern of ring structures in the Raman spectra of vitreous silica

• Published in: Journal of Raman spectroscopy Vol. 39; no. 12; pp. 1869 - 1877
• Main Authors: To, Thi Thao, Bougeard, Daniel, Smirnov, Konstantin S.
• Format: Journal Article
• Language: English
• Published: Chichester, UK John Wiley & Sons, Ltd 01-12-2008; Wiley
• Subjects: Band spectra; Bands; Chemical Sciences; Condensed Matter; defect lines; Inspection; Materials Science; Mathematical models; Molecular dynamics; or physical chemistry; Physics; Raman spectra; ring structures; Silica glass; Spectra; Theoretical and; Raman spectra; ring structures; silica glass; molecular dynamics; defect lines
• ISSN: 0377-0486; 1097-4555
• DOI: 10.1002/jrs.2052

Raman scattering spectra of silica glass models were studied by means of molecular dynamics computer simulation. The study principally aimed at the inspection of the assignment of the defect bands of the Raman spectra of a‐SiO2 proposed by Galeener and co‐workers (Galeener FL, Barrio RA, Martinez E, Elliott RJ. Phys. Rev. Lett. 1984; 53: 2429). The results of the study have shown that the D2 peak at 606 cm−1 can probably be related to the presence of three‐membered rings in a‐SiO2, whereas the D1 feature at 495 cm−1 correlates with the presence of both three‐ and four‐membered rings, and can therefore, be used for structural characterisation of silica glasses only with care. Copyright © 2008 John Wiley & Sons, Ltd.