Magnetism in segregated bimetallic CoRh nanoclusters

The magnetic properties of free-standing ConRhm clusters (N=n+m≈110 and n≈m) of three different symmetries: cubo-octahedral, icosahedral and HCP, were investigated in the segregated case. The initial geometrical structures constructed at Rh bulk distances were relaxed with a many-body Gupta potential to obtain the cluster geometries and energies. We find that the lowest energy is associated with the HCP structure. The relaxed interatomic distance for all the structures is slightly lower than the Rh bulk distance. The spin-polarized electronic structure and related magnetic properties of these optimized geometries were calculated by solving self-consistently a spd tight-binding Hamiltonian. The magnetic moment of the Rh atoms shows strong dependence on the position and environment, whereas the Co atoms show a smoother dependence. Results are compared with the experimental data and with other theoretical calculations available in the literature.