A modified dynamic lattice searching method to predict the lowest energy structure of clusters for the Au clusters

Abstract

It is the main idea and work of this paper that mathematical methods are used to predict the lowest energy structure of clusters with powerful computing capability of the computer. A modified dynamic lattice searching method is proposed in this paper for Au clusters. It is applied to the Au clusters with Gupta potential, for a series of international examples of known, they are optimized by the algorithm, and many new lowest energies and structures are found. To describe the interactions between Au atoms in a cluster with Gupta potential, two sets of parameters are taken in this paper. With the first set of parameters ( A =0.11844, B =1, p =10.15, q =4.13), the Au clusters with the number of atoms from 38 to 100 are optimized by us. The obtained results indicate that our results of N =38, 55 are better than the reference. On the other hand, with the second set of parameters ( A =0.2061, B =1.79, p =10.229, q =4.036), the Au clusters with the number of atoms from 100 to 200 are optimized by us, and the results of N =100, 110, 120, 130, 140, 150, 160, 170, 180, 190, 200 are better than the reference. The experimental results show that the proposed method for predicting the lowest energy structure of clusters is efficient.