Electronic and magnetic properties of Co_n Mo_m nanoclusters with n+m = x and 2<=x<=6 atoms from DFT calculations

Abstract

We present the results of the 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 the properties of the pure cobalt and molybdenium 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 due to the Co content and increases with increasing n. The magnetic anisotropy on the other hand becomes smaller for larger magnetic moments S. We observe an increase in the binding energy, electron affinity, and average bond length with increasing cluster size as well as a decrease in the ionization potential, chemical potential, molecular hardness and the HOMO-LUMO gap.