QUANTUM CHEMICAL CALCULATIONS OF MOLECULAR-PROPERTIES OF V2O5 CLUSTERS

Quantum chemical calculations of molecular properties (charge distribution, total energy and the character of molecular orbitals) of different V2O5 clusters were carried out by means of the SINDO method. The clusters were chosen in such a way as to mimic the crystal structure of V2O5 monolayer on a carrier. The results indicate that the increase in cluster size does not influence the conclusions obtained for the smallest cluster in which the immediate neighbourhood of the pertinent atoms is correctly simulated. This suggests that the V-O bonds are localized. Therefore, even small clusters can provide an adequate description of chemisorption phenomena.