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UV-visible absorption spectra of metallic clusters from TDDFT calculations

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Abstract

Absorption spectra of both pure silver or nickel clusters (Ag n ,n = 6−55, Ni p ,p = 8−12) and mixed silver-nickel clusters (Ag n Ni n ,n = 3−6) are investigated in the framework of the time-dependent density functional theory (TDDFT) with the use of the functional CAM-B3LYP. The spectra of silver nickel clusters are compared to those of pure silver and nickel clusters. An interpretation of spectroscopic patterns in terms of contribution from s- and d-type excitations is presented. In particular the d electrons of nickel atoms are found to play a crucial role in the optical transitions in Ni-rich systems.

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Authors and Affiliations

  1. Institut Lumière Matière, UMR 5306 Université Lyon 1-CNRS, Université de Lyon, 69622, Villeurbanne Cedex, France

    Franck Rabilloud

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  1. Franck Rabilloud
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Correspondence to Franck Rabilloud.

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Rabilloud, F. UV-visible absorption spectra of metallic clusters from TDDFT calculations. Eur. Phys. J. D 67, 18 (2013). https://doi.org/10.1140/epjd/e2012-30448-x

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  • DOI: https://doi.org/10.1140/epjd/e2012-30448-x

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