Simulation On Structures And Binding Energies Of Cu Micro-clusters And Their Ions

Clusters have been becoming popular in both experimental and theoretical researches as a novel science recently,meanwhile shown increasing applications for their special geological structure and fantastic physical and chemical properties,Cu is a usual metal,but its cluster has many fantastic properties.Researches in the structures and binding energies of these clusters play significant roles in discussions about their properties and applications.In this paper,we calculate the structures and binding energies of Cu micro-clusters(Cu_n(n=2,……,10),Cu_n⁺(n=2,……,10)and Cu_n^-(n=2,……,10)) under their stable states using the Gaussian03,which is based on the DFT and Relativistic Effective Core Potential(RECP).At the same time,we analyze some isomers of these clusters in details.Some conclusions are shown as follow:1,Calculation of the binding energies and ground state structures of Cu_n(n=2,……,10)and their related ions show that simulation values of binding energies are in good agreements with the evaluation of estimate from references,which proved the accuracy and validity of the method using in the calculation of the Cu micro-clusters' binding energies.2,The binding energies of Cu_n(n=2,……,10)and their related ions will increase with the increasing of the value of n.For the same n,the neutral Cu micro-clusters will obtain energies when some electrons were captured,vice versa.For n≥4,observations show that the binding energies of clusters associated with one-electron loss will be larger than clusters companied by one-electron captured.3,Using the Gaussian03,computer simulation of Cu₅ and Cu₆ show eight isomers of Cu₆ and single isomer of Cu₅.We analyze these eight isomers of Cu₆ and proved that Cu₆ are critical isomers.Calculations enrich the theories about the structures of Cu₅ and Cu₆ and provide lots of valuable guidance for the future experiments.4,In appendix,we give abundant related data about cluster structure, bond length,bond angle,etc,besides the calculation of the binding energies and structures of Cu_n(n=2,……,10)and its related ions.