FIRST-PRINCIPLES STUDY OF THE MAGNETIC-PROPERTIES OF 4D IMPURITIES INCU-N CLUSTERS

The magnetic properties of small Cu(n)TM clusters (n = 3-7, 12, TM = R u, Rh, Pd) have been studied using a linear combination of the atomic orbital approach with the density functional formalism, and the Kohn-S ham equation is solved self-consistently using the discrete variationa l method (DVM). It is found that the magnetic moments of Rh in the D-3 h structure and Ru in the T-d structure are quenched to zero (we call this phenomenon the symmetry-quenching effect). It is also found that Ru and Rh are magnetic (except for symmetry-quenching), and Pd is near ly nonmagnetic. The effects of symmetry, coordination number and atomi c distance on the magnetic moments of 4d impurities are discussed.