UV-visible absorption spectra of metallic clusters from TDDFT calculations
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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.