title: Equilibrium geometries, stabilities, and electronic properties of the cationic Au n Be + (n = 1-8) clusters: comparison with pure gold clusters.
abstract: Ab initio method based on density functional theory at PW91PW91 level has been applied in studying the geometrical structures, relative stabilities, and electronic properties of small bimetallic Au(n)Be(+) (n = 1-8) cluster cations. The geometrical optimizations indicate that a transition point from preferentially planar (two-dimensional) to three-dimensional (3D) structures occurs at n = 6. The relative stabilities of Au(n)Be(+) clusters for the ground-state structures are analyzed based on the averaged binding energies, fragmentation energies, and second-order difference of energies. The calculated results reveal that the AuBe(+) and Au(5)Be(+) clusters possess higher relative stability for small size Au(n)Be(+) (n = 1-8) clusters. The HOMO-LUMO energy gaps as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. Sequently, the natural population analysis and polarizability for our systems have been analyzed and compared further.
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China. shao19872005@126.com
authors.forename: Peng
authors.initials: P
authors.lastname: Shao
authors.forename: Xiao-Yu
authors.initials: XY
authors.lastname: Kuang
authors.forename: Ya-Ru
authors.initials: YR
authors.lastname: Zhao
authors.forename: Yan-Fang
authors.initials: YF
authors.lastname: Li
authors.forename: Su-Juan
authors.initials: SJ
authors.lastname: Wang
mesh_terms: D001608:Beryllium / Q000737:chemistry*; D004563:Electrochemistry; D006046:Gold / Q000737:chemistry*; D006047:Gold Alloys / Q000737:chemistry*; D053768:Metal Nanoparticles / Q000737:chemistry*; D008968:Molecular Conformation; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D006047:Gold Alloys; D006046:Gold; D001608:Beryllium