中国物理B ›› 2016, Vol. 25 ›› Issue (12): 123102-123102.doi: 10.1088/1674-1056/25/12/123102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Dipole (hyper) polarizabilities of neutral silver clusters

Francisco E Jorge, Luiz G M de Macedo   

  1. 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
  • 收稿日期:2016-06-06 修回日期:2016-08-16 出版日期:2016-12-05 发布日期:2016-12-05
  • 通讯作者: Francisco E Jorge E-mail:Jorge@cce.ufes.br
  • 基金资助:

    Project supported by CNPq, CAPES, and FAPES (Brazilian Agencies).

Dipole (hyper) polarizabilities of neutral silver clusters

Francisco E Jorge1,2, Luiz G M de Macedo3   

  1. 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
  • Received:2016-06-06 Revised:2016-08-16 Online:2016-12-05 Published:2016-12-05
  • Contact: Francisco E Jorge E-mail:Jorge@cce.ufes.br
  • Supported by:

    Project supported by CNPq, CAPES, and FAPES (Brazilian Agencies).

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摘要：

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.

关键词: B3PW91 functional, all-electron basis sets, non-relativistic and DKH2 calculations, silver clusters, dipole (hyper)polarizabilities

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.

Key words: B3PW91 functional, all-electron basis sets, non-relativistic and DKH2 calculations, silver clusters, dipole (hyper)polarizabilities

中图分类号:  (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)

  • 31.15.aj
31.15.eg (Exchange-correlation functionals (in current density functional theory)) 36.40.-c (Atomic and molecular clusters)