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SIMULATION OF RAMAN SPECTRA OF AsxS100-x GLASSES BY THE RESULTS OF AB INITIO CALCULATIONS OF AsnSm CLUSTERS VIBRATIONS

R. M. Holomb1, V. M. Mitsa1,*

Affiliation

  1. Uzhgorod National University, 54 Voloshyn Str., Uzhgorod 88000, Ukraine

Abstract

We here present ab initio calculations on small AsnSm clusters that are building blocks for the formation of continuous random networks (CRN) generally found in AsxS100-x glasses. The calculations were performed by density functional theory (DFT). Geometries, vibrational frequencies, Raman intensities for the clusters have been calculated using the modified Stuttgart RLC ECP basis set at DFT/B3LYP level. Using the calculated and experimental data the relative contributions of different small clusters in the glasses structure matrix and the implications are discussed..

Keywords

As-S glasses, Raman spectra simulation, Cluster vibrations.

Submitted at: Nov. 17, 2004
Accepted at: Dec. 6, 2004

Citation

R. M. Holomb, V. M. Mitsa, SIMULATION OF RAMAN SPECTRA OF AsxS100-x GLASSES BY THE RESULTS OF AB INITIO CALCULATIONS OF AsnSm CLUSTERS VIBRATIONS, Journal of Optoelectronics and Advanced Materials Vol. 6, Iss. 4, pp. 1177-1184 (2004)