Infrared spectroscopic and DFT investigations of the vanadate-tellurate glasses structures

Vanadate-tellurate Vitreous systems with composition (1 - x)TeO(2)center dot xV(2)O(5) where x = 0.3 and 0.4 have been prepared by the conventional melt-quench method. The structural aspects have been investigated using FTIR spectroscopy and the density functional theory (DFT) calculations. The present study provides the interesting information concerning devitrification behavior of the vanadate-tellurate vitreous system which occur Te(2)V(2)O(9) crystalline phase. The structure of the heat-treated glasses was found to consist mainly of rings containing [TeO(3)], [TeO(4)], [VO(4)] and some [VO(5)] structural units. (C) 2009 Elsevier B.V. All rights reserved.