STRUCTURAL MODELLING OF AMORPHOUS VANADIUM PENTOXIDE

Abstract

Amorphous vanadium pentoxide (a -V₂O₅) is a component o f many technically important semiconducting glasses. The transport properties are related directly to the material structure, and so in order to understand the transport mechanism the atom arrangement should be known. Much experimental work has been done to determine the short-range order in a -V₂O₅. but in view of contradicting conclusions the structure of the glass is still an open question. Thus, computer simulation techniques have been applied to get some insight into the structure o f a -V₂O₅. In particular, the classical molecular dynamics (MD) simulations have been performed, using the original parametrisation of the interatomic interactions. Our effective interaction potential is derived from ah initio calculations of small hydrogen-saturated clusters VO_nH_n. The results o f the MD simulations are discussed and compared to the available experimental data.