Abstract
We studied the effects of size reduction and alloying on the determination of structural, segregation, and magnetic properties of 55-atom mixed Ni and Rh clusters in the whole range of concentrations. Molecular-dynamics simulations were performed to determine the cluster structures with energies and forces calculated with a semiempirical many-body potential parametrized to the alloy thermodynamic data. Magnetic properties were calculated by solving self-consistently a tight-binding Hamiltonian in the unrestricted Hartree-Fock approximation. We relate segregation behavior to magnetic properties, and we show that for low Rh concentrations there is an enhancement of the cluster magnetic moment with respect to the pure Ni one. For the central range of concentrations, we found that chemical isomers whose structures lie very close in energy present very different magnetic properties.
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