Structures, stabilities and magnetic moments of small lanthanum–nickel clusters

The lowest-energy geometric structures and the electronic and magnetic properties of small LamNin(m + n ⩽ 7) clusters have been obtained using all-electron density functional theory with the GGA approximation for exchange and correlation. The results indicate that the lanthanum–nickel clusters have specific magnetic moments and that the magnetism correlates closely with the symmetry of the clusters. For these clusters, the charge tends to transfer from the lanthanum atoms to the nickel atoms and the minority atoms tend to occupy the apical sites except in the case of La6Ni.