Structural modelling of amorphous vanadium pentoxide

Amorphous vanadium pentoxide (a -V2O5) is a component of 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 of 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 ab initio calculations of small hydrogen-saturated clusters VO„H„. The results of the MD simulations are discussed and compared to the available experimental data.