Interplay between Geometric and Electronic Structure and the Magnetism of SmallPd Clusters

摘要

The electronic structure and geometric characteristics of small Pd clusters (upto 13 atoms) are studied at the SCF/CI level, with major focus on the mutual dependence between these properties. To this end, Jahn-Teller effects have been considered, and the magnetic moments analyzed on the distorted, most stable, structures. By means of calculations of the INDO type, the energies and normal modes involved in the different steps of the distortions which leads to diamagnetic Pd(13) but paramagnetic Pd(4) are described. Comparisons with other calculations and experimental data are included. (AN).