Abstract The density functional theory with the generalized gradient approximation (GGA) is adopted to study the electronic structure and magnetic properties of V13 cluster and doped V12TM clusters (TM: Sc, Ti, Cr, Mn, Fe, Co, Ni, Y, Zr, Nb, Mo, Tc, Ru, Rh). We obtain the binding energy, electronic structure and magnetism of the clusters. Further more, we analyses the formation of cluster magnetisms and the relationship between magnetic moments and electronic structures of clusters. The results show that V12Fe and V12Ru clusters are the most stable structure being having 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 11μB. The ground states of most clusters are shown to be magnetic, but their magnetic moments are not striking.
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