title: A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au(n) (n = 1-9) clusters: comparison with pure gold clusters.
abstract: A systematic study on the geometric structures, relative stabilities, and electronic properties of small bimetallic Au(n)Na (n = 1-9) clusters has been performed by means of first-principle density functional theory calculations at the PW91PW91 level. The results show that the optimized ground-state isomers adopt planar structures up to n = 5, and the Na-capped geometries are dominant growth patterns for n = 6-9. Dramatic odd-even alternative behaviors are obtained in the second-order difference of energies, fragmentation energies, highest occupied-lowest unoccupied molecular orbital energy gaps, and chemical hardness for both Au(n)Na and Au(n+1) clusters. It is found that Au(5)Na and Au(6) have the most enhanced stability. Here, the size evolutions of the theoretical ionization potentials are in agreement with available experimental data, suggesting a good prediction of the lowest energy structures in the present study. In addition, the charge transfer has been analyzed on the basis of natural population analysis.
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China. scu_lyf@163.com
authors.forename: Yan-Fang
authors.initials: YF
authors.lastname: Li
authors.forename: Xiao-Yu
authors.initials: XY
authors.lastname: Kuang
authors.forename: Ai-Jie
authors.initials: AJ
authors.lastname: Mao
authors.forename: Yang
authors.initials: Y
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*; D008956:Models, Chemical; D012964:Sodium / Q000737:chemistry; D017670:Sodium Compounds / Q000737:chemistry*
chemical_list: D017612:Gold Compounds; D017670:Sodium Compounds; D006046:Gold; D012964:Sodium