Abstract
The nonmetal–metal transition in Rh N and Ru N clusters is studied by using a d-electron tight-binding Hubbard Hamiltonian including Coulomb interactions in the unrestricted Hartree–Fock approximation. The nonmetal–metal transition occurs when the density of states at the Fermi level exceeds 1/ k B T and the discrete energy levels begin to form a quasi-continuous band. The role of the cluster structure is investigated by performing calculations for fcc and bcc geometries. The critical size for the nonmetal–metal transition in the clusters decreases fast with increasing T and at the liquid nitrogen temperature ( T=77 K) the critical size is of the order of 60 to 80 atoms.
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