Effect of atomic relaxation on the magnetic moment of Fe, Co, and Ni dimers supported on Cu(0 0 1)

Self-consistent field molecular orbital theory and Korringa–Kohn–Rostocker (KKR) Greenʹs function method based on density functional formalism are used to study the binding energies, electronic structure and magnetic properties of Fe, Co and Ni dimers supported on Cu(0 0 1) surface. Molecular orbital calculations are carried out on a cluster model where 28 Cu atoms are used to model the substrate. Comparisons of these results with the KKR – calculation that treat the substrate as unrelaxed semi-infinite system show that the cluster model can adequately explain the properties of the supported dimers. While supported Fe and Co dimers have larger moments than their bulk values, magnetization vanishes for Ni2 adsorbed on the substrate. The effect of substrate relaxation on the properties of deposited dimers is then studied using the cluster model. Relaxation is found to have no effect on the magnetic character of these systems. The results are discussed in the light of recent matrix isolation experiments on magnetic clusters.