Journal
RSC ADVANCES
Volume 4, Issue 25, Pages 13001-13011Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3ra47244b
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The 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 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 was found to be lower than it was when a purely local exchange functional was used. Calculated spectra are compared with experimental ones for clusters embedded in a rare-gas matrix.
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