Developing magnetic and metallic behavior in high-nuclearity nickel cluster carbonyls. A LCGTO-LDF study of [Ni9(CO)18]n-, [Ni10Ge(CO)20]n-, [Ni32C6(CO)36]n-, and [Ni44(CO)48]n- compounds

Abstract

We have performed all-electron calculations on the electronic structure of medium- and high-nuclearity bare and carbonylated nickel cluster compounds by means of the linear combination of Gaussian type orbitals (LCGTO) local density functional (LDF) method. The transition from the molecular state to the metallic state as a function of the cluster size was studied by determining the one-electron energy spectra and the magnetic properties of naked and ligated Ni clusters