Optical response of silver nanoclusters complexed with aromatic thiol molecules: A time-dependent density functional study

Moussab Harb, F. Rabilloud*, D. Simon

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


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 languageEnglish (US)
Article number035101
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Issue number3
StatePublished - Feb 14 2011

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics

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