title: A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca₂-doped gold clusters: comparison with pure gold clusters.
abstract: The local meta-GGA exchange correlation density functional (TPSS) with a relativistic effective core potential was employed to systematically investigate the geometric structures, stabilities, and electronic properties of bimetallic Ca(2)Au( n ) (n = 1-9) and pure gold Au( n ) (n ≤ 11) clusters. The optimized geometries show that the most stable isomers for Ca(2)Au( n ) clusters have 3D structure when n > 2, and that one Au atom capping the Ca(2)Au( n-1) structure for different-sized Ca(2)Au( n ) (n = 1-9) clusters is the dominant growth pattern. The average atomic binding energies and second-order difference in energies show that the Ca(2)Au(4) isomer is the most stable among the Ca(2)Au( n ) clusters. The same pronounced even-odd alternations are found in the HOMO-LUMO gaps, VIPs, and hardnesses. The polarizabilities of the Ca(2)Au( n ) clusters show an obvious local minimum at n = 4. Moreover, the inverse corrections to the polarizabilities versus the ionization potential and hardness were found for the gold clusters.
authors: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
authors: Ya-Ru
authors: YR
authors: Zhao
authors: Xiao-Yu
authors: XY
authors: Kuang
authors: Peng
authors: P
authors: Shao
authors: Cheng-Gang
authors: CG
authors: Li
authors: Su-Juan
authors: SJ
authors: Wang
authors: Yan-Fang
authors: YF
authors: Li
mesh_terms: D002118:Calcium / Q000737:chemistry*; D006046:Gold / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular
chemical_list: D006046:Gold; D002118:Calcium