Density-functional theory study of the geometries, stabilities, and electronic properties of AunRb (n = 1-10) clusters: comparison with pure gold clusters

• Published in: Molecular physics 2012-01, Vol.110 (2), p.95-111
• Main Authors: Hu, Yan-Fei, Jiang, Gang, Meng, Da-Qiao
• Format: Article
• Language: English
• Subjects: Alternations; Atomic structure; Clusters; Density; Electronic properties; Gold; Molecular structure; R&D; Research & development; Stability; Theory
• ISSN: 0026-8976; 1362-3028
• DOI: 10.1080/00268976.2011.635160

The density functional method with the relativistic effective core potential has been employed to investigate systematically the geometric structures, relative stabilities, growth-pattern behavior, and electronic properties of small bimetallic AunRb (n = 1-10) and pure gold Aun (n ≤ 11) clusters. For the geometric structures of the AunRb (n = 1-10) clusters, the dominant growth pattern is for a Rb-substituted Aun+1 cluster or one Au atom capped on a Aun-1Rb cluster, and the turnover point from a two-dimensional to a three-dimensional structure occurs at n = 4. Moreover, the stability of the ground-state structures of these clusters has been examined via an analysis of the average atomic binding energies, fragmentation energies, and the second-order difference of energies as a function of cluster size. The results exhibit a pronounced even-odd alternation phenomenon. The same pronounced even-odd alternations are found for the HOMO-LUMO gap, VIPs, VEAs, and the chemical hardness. In addition, about one electron charge transfers from the Aun host to the Rb atom in each corresponding AunRb cluster.