Electronic Structure and Magnetic Properties of Rh13 Cluster with Three Possible Symmetries

Electronic and magnetic properties of 13-atom Rh clusters with three possible high symmetry geometries have been studied by using the first-principles DV-LSD method. An anoma- lous symmetry dependence of the cluster magnetism was found that the total magnetic moment of the icosahedral Rh13 cluster is smaller than that of the other two lower-symmetry clusters in a wide range of interatomic spacings. An energy difference is identified to explain this anomalous relationship, which has been found to be also useful for judging whether the broadening technique is correctly used and whether multiple input potentials must be used to reach the actual ground state in the LSD calculations. The calculated results are compared and discussed with those of previous theory and recent experiment. The actual geometry of the Rh13 cluster is suggested to be a distorted icosahedron.