Probing the structural and electronic properties of cationic rubidium–gold clusters: [AunRb]+ (n = 1–10). (18th March 2016)

• Record Type: Journal Article
• Authors: Zhao, Ya-Ru; Zhang, Hai-Rong; Qian, Yu; Duan, Xu-Chao; Hu, Yan-Fei
• Is Part Of: Molecular physics. Volume 114:Number 6(2016)
• Page Start: 784
• Page End: 796
• Publication Date: 2016-03-18
• Subjects: Geometric structure -- density functional theory -- electronic property; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2015.1118571
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: Density functional theory has been applied to study the geometric structures, relative stabilities, and electronic properties of cationic [Au n Rb] + and Au n + 1 + ( n = 1–10) clusters. For the lowest energy structures of [Au n Rb] + clusters, the planar to three-dimensional transformation is found to occur at cluster size n = 4 and the Rb atoms prefer being located at the most highly coordinated position. The trends of the averaged atomic binding energies, fragmentation energies, second-order difference of energies, and energy gaps show pronounced even–odd alternations. It indicated that the clusters containing odd number of atoms maintain greater stability than the clusters in the vicinity. In particular, the [Au6 Rb] + clusters are the most stable isomer for [Au n Rb] + clusters in the region of n = 1–10. The charges in [Au n Rb] + clusters transfer from the Rb atoms to Au n host. Density of states revealed that the Au-5d, Au-5p, and Rb-4p orbitals hardly participated in bonding. In addition, it is found that the most favourable channel of the [Au n Rb] + clusters is Rb + cation ejection. The electronic localisation function (ELF) analysis of the [Au n Rb] + clusters shown that strong interactions are not revealed in this study. GRAPHICAL ABSTRACT: