Geometry optimization of bimetallic clusters using an efficient heuristic method

• Published in: The Journal of chemical physics Vol. 135; no. 16; p. 164109
• Main Authors: Lai, Xiangjing, Xu, Ruchu, Huang, Wenqi
• Format: Journal Article
• Language: English
• Published: United States 28.10.2011
• ISSN: 1089-7690
• DOI: 10.1063/1.3656766

In this paper, an efficient heuristic algorithm for geometry optimization of bimetallic clusters is proposed. The algorithm is mainly composed of three ingredients: the monotonic basin-hopping method with guided perturbation (MBH-GP), surface optimization method, and iterated local search (ILS) method, where MBH-GP and surface optimization method are used to optimize the geometric structure of a cluster, and the ILS method is used to search the optimal homotop for a fixed geometric structure. The proposed method is applied to Cu(38-n)Au(n) (0 ≤ n ≤ 38), Ag(55-n)Au(n) (0 ≤ n ≤ 55), and Cu(55-n)Au(n) (0 ≤ n ≤ 55) clusters modeled by the many-body Gupta potential. Comparison with the results reported in the literature indicates that the present method is highly efficient and a number of new putative global minima missed in the previous papers are found. The present method should be a promising tool for the theoretical determination of ground-state structure of bimetallic clusters. Additionally, some key elements and properties of the present method are also analyzed.