Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M2-doped Aun (M = Ag, Cu; n = 1−10) Clusters: Comparison with Pure Gold Clusters

The density functional method with relativistic effective core potential has been employed to investigate systematically the geometrical structures, relative stabilities, growth-pattern behaviors, and electronic properties of small bimetallic M(2)Au(n) (M = Ag, Cu; n = 1-10) and pure gold Au(n) (n ≤ 12) clusters. The optimized geometries reveal that M(2) substituted Au(n+2) clusters and one Au atom capped M(2)Au(n-1) structures are dominant growth patterns of the stable alloyed M(2)Au(n) clusters. The calculated averaged atomic binding energies, fragmentation energies, and the second-order difference of energies as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. The analytic results exhibit that the planar structure Ag(2)Au(4) and Cu(2)Au(2) isomers are the most stable geometries of Ag(2)Au(n) and Cu(2)Au(n) clusters, respectively. In addition, the HOMO-LUMO gaps, charge transfers, chemical hardnesses and polarizabilities have been analyzed and compared further.