FIRST-PRINCIPLES INVESTIGATIONS OF THE ELECTRONIC STRUCTURE AND MAGNETISM OF V_(12)M CLUSTERS

The density functional theory with the generalized gradient approximation (DFT/ GGA) is adopted to study the electronic structures and magnetism of V13 cluster and doped V12M clusters (M=Sc, Ti, Cr, Mn, Fe, Co, Ni, Y, Zr, Nb, Mo, Tc, Ru, Rh). The binding energy, electronic structure and magnetism of the clusters have been obtained. Further more, the information of cluster magnetism and the relationship between magnetic moments and electronic structures of clusters were analyzed. The results show that V12Fe and V12Ru clusters are the most stable structures which have the closed-shell system with larger binding energies and larger energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). V12Y cluster has a giant moment of 11μB. The ground states of most clusters are shown to be magnetic, but their magnetic moments are not striking.