title: Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au(n) (n = 1-9) clusters: comparison with pure gold clusters.
abstract: Ab initio methods based on density functional theory at BP86 level were applied to the study of the geometrical structures, relative stabilities, and electronic properties of small bimetallic Be(2)Au(n) (n = 1-9) clusters. The optimized geometries reveal that the most stable isomers have 3D structures at n = 3, 5, 7, 8, and 9. Here, the relative stabilities were investigated in terms of the averaged atomic binding energies, fragmentation energies and second-order difference of energies. The results show that the planar Be(2)Au(4) structure is the most stable structure for Be(2)Au(n) clusters. The HOMO-LUMO gap, vertical ionization potential, vertical electron affinity and chemical hardness exhibit a pronounced even-odd alternating phenomenon. In addition, charge transfer and natural electron configuration were analyzed and compared.
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: Su-Juan
authors.initials: SJ
authors.lastname: Wang
authors.forename: Yan-Fang
authors.initials: YF
authors.lastname: Li
mesh_terms: D001608:Beryllium / Q000737:chemistry*; D004583:Electrons; D006046:Gold / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008962:Models, Theoretical; D011789:Quantum Theory
chemical_list: D006046:Gold; D001608:Beryllium