Dipole (hyper)polarizabilities of neutral silver clusters  

作　　者：Francisco E Jorge Luiz G M de Macedo 

机构地区：[1]Departarnento de Fisica, Universidade Fedoral do Espirito Santo, 29060-900 Vitoria, Brazil [2]Unidade Academica de Fisica, Universidade Federal de Campina Grande, 58429-900 Campina Grande, Brazil [3]Faculdade de Biotecnologia, ICB, Universidade Federal do Para, 66075-110 Belem, Brazil

出　　处：《Chinese Physics B》2016年第12期217-222,共6页中国物理B（英文版）

基　　金：Project supported by CNPq,CAPES,and FAPES(Brazilian Agencies)

摘　　要：At the Douglas-Kroll-Hess （DKI4） level, the B3PW91 functional along with the all-eleclron relativistic basis sets of valence triple and quadruple zeta qualities are used to determine the structure, stability, and electronic properties of the small silver clusters （Agn, n ≤ 7）. The results presented in this study are in good agreement with the experimental data and theoretical values obtained at a higher level of theory from the literature. Static polarizability and hyperpolarizability are also reported. It is verified that the mean dipole polarizability per atom exhibits an odd-even oscillation and that the polarizability anisotropy is directly related to the cluster shape. In this article, the first study of hyperpolarizabilities of small silver clusters is presented. Except for the monomer, the second hyperpolarizabilities of the silver clusters are significantly larger than those of the copper clusters.At the Douglas-Kroll-Hess （DKI4） level, the B3PW91 functional along with the all-eleclron relativistic basis sets of valence triple and quadruple zeta qualities are used to determine the structure, stability, and electronic properties of the small silver clusters （Agn, n ≤ 7）. The results presented in this study are in good agreement with the experimental data and theoretical values obtained at a higher level of theory from the literature. Static polarizability and hyperpolarizability are also reported. It is verified that the mean dipole polarizability per atom exhibits an odd-even oscillation and that the polarizability anisotropy is directly related to the cluster shape. In this article, the first study of hyperpolarizabilities of small silver clusters is presented. Except for the monomer, the second hyperpolarizabilities of the silver clusters are significantly larger than those of the copper clusters.

关 键 词：B3PW91 functional all-electron basis sets non-relativistic and DKH2 calculations silver clusters dipole （hyper）polarizabilities 

分 类 号：O562[理学—原子与分子物理]