铜微团簇结构及结合能的计算机模拟

摘要

Copper cluster has many fantastic properties and is particularly interesting for their potential use in many processes like catalysis,nanotechnology and new electronic materials.Researches on the structures and binding energies of these clusters play significant roles in discussing their properties and applications.In this paper,through the study of the structures and binding energies of Cu micro-clusters（Cun（n=2,…,10）） under their stable state using the Gaussian03,based on the Density Functional Theory（DFT） and Relativistic Effective Core Potential（RECP） we find the binding energies of Cun（n=2,…,10） will increase with the increase of the value of n with rare exceptions.%铜团簇具有奇异的性质,在催化、纳米技术和大规模集成电路制造中有巨大的应用潜力.采用相对论有效原子实势模型（RECP）,在密度泛函方法（DFT）下,使用Gaussian软件,研究了铜微团簇Cun（n=2,…,10）在稳态下的结构和结合能,得到了Cun（n=2,…1,0）的结合能和基态结构,发现随着n的增大,Cun（n=2,…,10）平均结合能会逐步微幅增加（极少数个体例外）.