Geometry, electronic structure, and magnetism of Rh-n (n=9, 13, 15, 17, 19) clusters

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 o ptimization geometry, the ground-state magnetic properties and related elec tronic properties of rhodium clusters are calculated by using a spd-band mo del Hamiltonian in the unrestricted Hartree-Fock approximation. Results are given for the average magnetic moment per atom <(<mu>)over bar>(n), the sp in-polarized charge distribution within the cluster, and the sp and the d e lectronic density of state. The calculated <(<mu>)over bar>(n) are in good agreement with the experiments. (C) 2001 Elsevier Science B.V. All rights r eserved.