Analysis On Cluster Structure Based On The Genetic Algorithm

Clusters are stable aggregates formed by the interaction of several to thousands of atoms or molecules.As the number of atoms contained increases,the physicochemical properties of the clusters change.Due to the peculiar physicochemical properties of the clusters,As well as the potential application background,aroused widespread concern.One of the key factors in understanding the peculiar nature of a cluster is determining the structure of a cluster,which has a special geometry.Therefore,the determination of cluster structure has always been an important issue for the cluster science community.Genetic algorithm is a common method to optimize multivariable function,and has been widely used in various optimization problems.It is used to study the structure and properties of clusters with high efficiency and global search.This optimization approach is inspired by Darwin’s idea of biological evolution,stemming from the fact that species are constantly being optimized.In recent years,Deaven et al.Have made significant improvements to genetic algorithms.And found the ground state structure of C60,shows the potential of this method to optimize the cluster structure.In this paper,the genetic algorithm combined with density functional theory to search and optimize the cluster structure,the combination of theory and experiment to determine the cluster structure,the main research are as follows:(1)In this paper,the initial configuration,selection operation and hybridization process in genetic algorithm are optimized.According to the characteristics of the research system,additional conditions are added to accomplish the intelligent search of cluster structure based on genetic algorithm.(2)The genetic algorithm is applied to the search of AuV2O5+ and AuV2O4+ clusters in polycrystalline clusters,which can provide a large number of candidate structures for the Au-vanadium clusters.Combined with density functional theory Effectively find the real ground state structure of Au-vanadium clusters.Compared with the published AuV2O6+ cluster structure,it is found that the structure of the AuV2O6+ cluster is similar to that of AuV2O6+ cluster.(3)The structure of AuV2O5+ clusters was verified by H2 small molecule as probe molecule.The experimental results are in good agreement with the ground-state structure of clusters determined by genetic algorithm.Compared with the experimental results of AuCe2O4+ and H2 reaction of cerium system,From a horizontal perspective,the dependence of H2 oxidation on the metal oxide support was explored.Based on the genetic algorithm program framework which is compiled by ourselves,we select and design a suitable crossover strategy for the multi-cluster system,and optimize and perfect the program in an all-round way so as to realize the efficient,intelligent and reliable search of the cluster configuration basically,The stable configuration of the cluster was obtained.Based on this,combined with the various information provided by experimental work,the electronic structure features of cluster stable configuration were studied by using a variety of analytical methods in quantum chemical methods,especially the concept density functional theory.Combined with the transition state theory,Reactivity and other properties.The results show that the improved genetic algorithm has basically realized intelligent search for the determination of cluster structure,and has certain guiding significance for the intelligent search of cluster structure.