Dipole(hyper)polarizabilities of neutral silver clusters |
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| Authors: | Francisco E Jorge Luiz G M de Macedo |
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| Affiliation: | 1. Departamento de Física, Universidade Federal do Espírito Santo, 29060-900 Vitória, Brazil;
2. Unidade Acadêmica de Física, Universidade Federal de Campina Grande, 58429-900 Campina Grande, Brazil;
3. Faculdade de Biotecnologia, ICB, Universidade Federal do Pará, 66075-110 Belém, Brazil |
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| Abstract: | At the Douglas-Kroll-Hess (DKH) level, the B3PW91 functional along with the all-electron 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. |
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| Keywords: | B3PW91 functional all-electron basis sets non-relativistic and DKH2 calculations silver clusters dipole (hyper)polarizabilities |
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