Medium-range structure of TeO2 glass from molecular orbital calculations

Ab-initio molecular orbital calculations have been performed on the cluster modeling the medium-range structure of TeO2 glass at the Hartree-Fock level. The calculations have reasonably reproduced a neutron radial distribution function and Raman spectrum observed for TeO2 glass. The calculated results have also demonstrated that the short- and medium-range structures of TeO2 glass cannot be interpreted in terms of the structural unit of either alpha-TeO2 or beta-TeO2 crystal, suggesting that TeO2 glass has an inherent structure that can not be found in the corresponding crystals.