Time-dependent density functional study of UV-visible absorption spectra of small noble metal clusters (Cu-n, Ag-n, Au-n, n=2-9, 20)

B. Anak M. Bencharif Franck Rabilloud 1
1 ILM - Institut Lumière Matière [Villeurbanne]
Abstract : Absorption UV-visible spectra of noble metal clusters Cu n , Ag n , Au n , n = 2−9 and 20, are investigated in the framework of the time-dependent density functional theory (TDDFT) using the long-range corrected density functionals LC-M06L and CAM-B3LYP and high-quality gaussian basis sets. Some calculations including the spin-orbit coupling are also presented. The contribution of the d electrons to the optical response is found to be lower than it is when a purely local exchange functional is used. Calculated spectra are compared to experimental ones measured on clusters embedded in rare gas matrix.
Keywords : TDDFT metal clusters long-range corrected density functionals absorption spectra
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B. Anak, M. Bencharif, Franck Rabilloud. Time-dependent density functional study of UV-visible absorption spectra of small noble metal clusters (Cu-n, Ag-n, Au-n, n=2-9, 20). RSC Advances, Royal Society of Chemistry, 2014, 4, pp.13001-13011. ⟨10.1039/c3ra47244b⟩. ⟨hal-02313480⟩

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