title: Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters.
abstract: A systematic study of bimetallic Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters is performed by using density functional theory at the B3LYP level. The geometric structures, relative stabilities, HOMO-LUMO gaps, natural charges and electronic magnetic moments of these clusters are investigated, and compared with pure gold clusters. The results indicate that the properties of Au(n)M(2) clusters for n = 1-3 diverge more from pure gold clusters, while those for n = 4-6 show good agreement with Au(n) clusters. The dissociation energies, the second-order difference of energies, and HOMO-LUMO energy gaps, exhibiting an odd-even alternation, indicate that the Au(4)M(2) clusters are the most stable structures for Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters. Moreover, we predict that the average atomic binding energies of these clusters should tend to a limit in the range 1.56-2.00 eV.
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors.forename: Su Juan
authors.initials: SJ
authors.lastname: Wang
authors.forename: Xiao Yu
authors.initials: XY
authors.lastname: Kuang
authors.forename: Cheng
authors.initials: C
authors.lastname: Lu
authors.forename: Yan Fang
authors.initials: YF
authors.lastname: Li
authors.forename: Ya Ru
authors.initials: YR
authors.lastname: Zhao
mesh_terms: D004583:Electrons; D006046:Gold / Q000737:chemistry*; D017612:Gold Compounds / Q000737:chemistry*; D008280:Magnetics; D008958:Models, Molecular; D008968:Molecular Conformation; D017671:Platinum Compounds / Q000737:chemistry*
chemical_list: D017612:Gold Compounds; D017671:Platinum Compounds; D006046:Gold