Structural studies of technologically modificated GeS2 glasses and film

Abstract

This paper is aimed at combining quantum-chemical calculations of the frequency spectra of clusters and spectroscopic studies of vibrational spectra of GeS2 glasses, obtained at different conditions, and films, prepared on their base.The optimized geometries and Raman spectra of edge- and corner-sharing, and ethane-like Ge–S clusters have been obtained from ab initio calculations with RHF/6–31G basis set.The most intensive bands of calculated Raman spectrum of such clusters are in good agreement with experimental Raman data.