Structures and Stabilities of the Metal Doped Gold Nano-Clusters: M@Au (M = W, Mo, Ru, Co).

The structures and stabilities of a series of endohedral gold clusters containing ten gold atoms M@Au (M = W, Mo, Ru, Co) have been determined using density functional theory. The gradient-corrected functional BP86, the Tao-Perdew-Staroverov-Scuseria TPSS meta-GGA functional, and the hybrid density functionals B3LYP and PBE1PBE were employed to calculate the structures, binding energies, adiabatic ionization potentials, and adiabatic electron affinities for these clusters. The LanL2DZ effective core potentials and the corresponding valence basis sets were employed. The M@Au (M = W, Mo, Ru, Co) clusters have higher binding energies than an empty Au cluster. In addition, the large HOMO-LUMO gaps suggest that the M@Au (M = W, Mo, Ru, Co) clusters are all likely to be stable chemically. The ionization potentials and electron affinities for these clusters are very high, and the W@Au and Mo@Au clusters have electron affinities similar to the super-halogen Al.