INTERPLAY BETWEEN GEOMETRIC AND ELECTRONIC-STRUCTURE AND THE MAGNETISM OF SMALL PD CLUSTERS

The electronic structure and geometric characteristics of small Pd clu sters (up to 13 atoms) are studied at the SCF/CI level, with major foc us on the mutual dependence between these properties. To this end, Jah n-Teller effects have been considered and the magnetic moments analyze d on the distorted, most stable, structure. By means of calculations o f the INDO type, the energies and normal modes involved in the differe nt steps of the distortions which lead to diamagnetic Pd-13 but parama gnetic Pd-4 are described. Comparisons with other calculations and exp erimental data are included.