Cun、Agn和Aun(n≤9)团簇的静电极化率

摘要

The static polarizabilities and polarizability anisotropies of Cun,Agn and Aun (n≤9)clusters have been calculated by the B3LYP density functional method，which is a three parameter mixture of density functional and"exact" HartreeFock exchange. The calculated results are compared with experimental polarizabilities of sodium clusters. It is shown that the size dependency of the static polarizabilities per atom of Cun,and Agn clusters possesses the same trend as that observed in sodium clusters exception of the Aunclusters while the polarizability of Au atom is much smaller than these of Cu and Ag.The(α-)of Au atom is the smallest and the(α-)per atom of Au approach to the values of Cu from the dimmer to the hexamer. It indicates that in Au clusters the electrons are more strongly attracted by the nuclei because of the more electrons. However,the absolute polarizabilities of the noble mental clusters are considerably smaller than those of the sodium clusters and the electronic structures of the noblemental are much more compact.%采用B3LYP密度泛函的方法计算了Cu n, Ag n和Au n(n≤9)团簇的静电极化率和极化率的各向异性,并与Na原子团簇进行比较,结果表明,Cu n和Ag n团簇的极化率与团簇大小的关系与Na原子团簇类似,而Au n团簇的极化率有所不同; Au原子的极化率较小,而从Au2 至Au7, Au n团簇极化率变化趋势与Cu n和Ag n团簇相似.重金属元素团簇的极化率小于Na原子团簇的极化率,具有更加紧致结构.