Molecular-dynamics study of possible packing sequence of medium size gold clusters: Au 2–Au 43

Abstract

Growing pattern, structural stability, energetics and magic sizes of gold clusters, Au n ( n = 2 –43), have been investigated by using molecular-dynamics simulations. Starting from the dimer configuration, following rearrangement collision of the system in fusion process, and absorbing its energy step by step up to 0 K, possible stable structures of the clusters have been identified via an empirical model potential energy function. It has been found that gold clusters prefer to form three-dimensional compact structures and five-fold symmetry appears on the spherical medium clusters. This approach serves an efficient alternative to the growing path determination and the global optimization techniques.