Density functional study of the MoxOy and MoxOy+ (x=1–3; y=1–9) oxide clusters

MoxOy and MoxOy+ clusters have been studied using density functional calculations. Clusters of different conformations and multiplicities have been optimized. Relative energies, ionization potential, Mo–O binding energies and Löwdin charges have been estimated. Different dissociation energies and geometrical properties have been reported. The MoO3, Mo+, MoO+, MoO2+ and MoO3+ are the building blocks of larger metal clusters. Dissociation channels leading to neutral clusters with large O:Mo ratio and cationic cluster with small O:Mo ratio are favored. The results are in good agreement with the available experimental data.