Trends in Geometric, Energetic, Electronic, and Magnetic Properties of Vanadium-Copper Clusters Cu n V with n=1-12: Density Functional Calculations

A systematic quantum chemical investigation on the geometric, energetic, electronic and magnetic properties of vanadium-copper nanoalloy clusters (n = 1-12) is performed by using BPW91/LanL2DZ calculations. The calculated results show that the structural evolution of Cu (n) V clusters favors a compact and icosahedral growth pattern and V atom favors occupying the most highly coordinated position. Energetic properties show that doping of one V atom contributes to strengthening the stability of the copper clusters with the growth of the clusters. The stacking mode of clusters apparently has a more important effect on the clusters stability than the electronic structure. However, electronic structures have some contribution to the stability of Cu (n) V clusters as well. The electronic properties of Cu (n) V are analyzed through vertical ionization potential (VIP), vertical electron affinity (VEA) and chemical hardness (eta). The magnetism calculations show that when doping V atom in copper clusters, the cluster system generate a very large magnetic moment and its contribution mainly comes from the 3d orbital of doping-V atom.