Geometry, electronic structure, and magnetism of clusters

Abstract Using an empirical many-body potential and Genetic Algorithm, the geometry of Rh n ( n=9, 13, 15, 17, 19 ) clusters has been optimized. Based on the optimization geometry, the ground-state magnetic properties and related electronic properties of rhodium clusters are calculated by using a spd-band model Hamiltonian in the unrestricted Hartree–Fock approximation. Results are given for the average magnetic moment per atom μ n , the spin-polarized charge distribution within the cluster, and the sp and the d electronic density of state. The calculated μ n are in good agreement with the experiments.

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