Electronic and magnetic properties of ConMom nanoclusters from density functional calculations (n plus m = x and 2 ≤ x ≤ 6 atoms)

We present the results of our density functional theory study of Co-n Mo-m nanoclusters with n + m = x and 2 <= x <= 6 atoms on the all-electron level using the generalized gradient approximation. The discussion of properties of the pure cobalt and molybdenum cluster is followed by an analysis of the respective mixed clusters of each cluster size x. We found that the magnetic moment of a given cluster is mainly determined by the Co content and increases with increasing n. The magnetic anisotropy on the other hand becomes smaller for larger magnetic moments. We observe an increase in binding energy, electron affinity, and average bond length with increasing cluster size as well as a decrease in ionization potential, chemical potential, molecular hardness, and the HOMO-LUMO gap.