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 el...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.展开更多
基金Project supported by CNPq,CAPES,and FAPES(Brazilian Agencies)
文摘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.
