We study the effects of chemical bonding on the optical response of Ag n (n = 4, 6, 8) clusters complexed with aromatic thiol molecules using time-dependent density functional theory (TDDFT). The UV-visible absorption spectra of benzenethiol-doped silver clusters are calculated in an aqueous solution with a long-range corrected density functional. They are compared to those of pure silver clusters. The adsorption of thiophenolate (C6H5S-) and 4-mercaptophenolate (HOC 6H4S-) ions on metal clusters occurs via the thiolate bond leading to a relatively strong stability.
|Original language||English (US)|
|Journal||Journal of Physics B: Atomic, Molecular and Optical Physics|
|State||Published - Feb 14 2011|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics