Nonmetal–metal transition in RhN and RuN clusters

✍ Scribed by R. Guirado-López; F. Aguilera-Granja

• Book ID: 104338014
• Publisher: Elsevier Science
• Year: 2000
• Tongue: English
• Weight: 91 KB
• Volume: 265
• Category: Article
• ISSN: 0375-9601
• DOI: 10.1016/s0375-9601(99)00853-1

✦ Synopsis

The nonmetal-metal transition in Rh and Ru clusters is studied by using a d-electron tight-binding Hubbard

N N

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 1rk T and the discrete energy levels begin to form a B 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 Ž . liquid nitrogen temperature T s 77 K the critical size is of the order of 60 to 80 atoms.