Heuristic Optimization Algorithm For Predicting The Ground State Structure Of Au Clusters

Cluster is a relatively stable substance that is formed by the number of atoms or molecules passing through their repulsive forces and attraction.The physical and chemical properties of the clusters vary with the number of atoms contained in the cluster and the arrangement of the atoms in the space,and the main purpose of cluster research is finding the arrangement of atoms in space to make the cluster's physical and chemical properties most stable.In reality,the direct preparation and separation of atomic clusters and the use of instruments to measure the structure of atomic clusters are very difficult,so the study of the cluster is mainly through the potential energy function to describe the interaction between atoms in the cluster,The global minimum of the potential energy function is used to predict the ground state structure of the cluster.Since the search space of cluster's structure and the number of local minimum points of the potential function increase exponentially with the number of atoms,the cluster structure optimization problem is an NP-hard problem.At present,the heuristic algorithm is used to find a current optimal structure.The typical heuristic algorithms are:simulated annealing algorithm,genetic algorithm,dynamic lattice searching algorithm,surface operator,interior operator,these algorithms have played a certain role in the optimization of the structure of some clusters,and successfully predicted the ground state structure of some clusters.In this paper,the Sutton-Chen potential energy function is used to describe the interaction between atoms in Au clusters.The basin-Hopping algorithm,surface operator and interior operator are improved,and the three strategies are integrated to optimize cluster's structure.The experimental results show that this paper's algorithm is effective for the improvement and integration of the original algorithm.For the Au_3-80 cases,we find the lowest energy structure of the current.For the Au_81-100 cases,we successfully beyond the results of Guanglian Wang obtained before.For the cases of N=100,110,120,130,140,150,160,170,180,190,we successfully beyond the results of Xia Wu obtained before,find better Au cluster structures.