Atomic structures and electronic properties of small Au-Ag binary clusters: Effects of size and composition

作者：Hong, Liang; Wang, Haoliang; Cheng, Jingxin; Huang, Xiaoming; Sai, Linwei; Zhao, Jijun^*

来源：Computational and Theoretical Chemistry, 2012, 993: 36-44.

DOI：10.1016/j.comptc.2012.05.027

• Genetic algorithm
• Binary clusters
• Lowest-energy structure

Genetic algorithm combined with first-principle calculations is used to globally search the potential energy surface of the most stable configurations of elementary A(um) and A(gn) clusters, as well as AumAgn (5 <= m + n <= 12) binary clusters. The effects of size and composition (i.e., Au:Ag ratio) on the atomic structures, coordination numbers and electronic properties including the binding energies and formation energies of Au-Ag binary clusters are discussed. The critical Au:Ag ratios for the 2D-3D transition are obtained and it is found that Ag atoms sometimes play a more important role in determining the ground-state configuration of a Au-Ag bimetallic cluster. The electron density of states is further analyzed to explore the influence of Au and Ag atoms. Stronger s-d hybridization originated from relativistic effects of Au atom is observed in the planar structure with regard to the 3D structures.

• 出版日期2012-8-1
• 单位大连理工大学