Probing the Structural, Electronic and Adsorptive Properties of VnO-(n=10-15) Clusters

This work presents a systematic density functional theory (DFT) study of the structural, electronic and adsorptive properties of VnO- (n = 10-15) clusters. The lowest energy structures and low-lying isomers are obtained. Calculated adiabatic detachment energy (ADE), vertical detachment energy (VDE) and simulated photoelectron spectra (PES) of the lowest energy structures fit well with experiments. The ground-state VnO- (n = 10-15) clusters with even n are more stable than those with odd n. Especially, V12O- cluster is more stable among all clusters of different sizes. Furthermore, the natural population analysis shows that charges transfer from the parent V-n(-) to O atom.