title: Equilibrium geometries, stabilities, and electronic properties of the bimetallic M2-doped Au(n) (M = Ag, Cu; n = 1-10) clusters: comparison with pure gold clusters.
abstract: 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.
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China.
authors.forename: Ya-Ru
authors.initials: YR
authors.lastname: Zhao
authors.forename: Xiao-Yu
authors.initials: XY
authors.lastname: Kuang
authors.forename: Bao-Bing
authors.initials: BB
authors.lastname: Zheng
authors.forename: Yan-Fang
authors.initials: YF
authors.lastname: Li
authors.forename: Su-Juan
authors.initials: SJ
authors.lastname: Wang
mesh_terms: D000497:Alloys / Q000737:chemistry*; D016000:Cluster Analysis; D003300:Copper / Q000737:chemistry*; D004563:Electrochemistry; D004583:Electrons; D006046:Gold / Q000737:chemistry*; D006047:Gold Alloys / Q000737:chemistry; D007536:Isomerism; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D012834:Silver / Q000737:chemistry*
chemical_list: D000497:Alloys; D006047:Gold Alloys; D012834:Silver; D006046:Gold; D003300:Copper