Adsorption modes of cysteine on Au(111): Thiolate, amino-thiolate, disulfide

Rosa Di Felice, Annabella Selloni

Research output: Contribution to journalArticlepeer-review

187 Scopus citations


The adsorption of cysteine on the (111) surface of gold was studied by means of periodic supercell density-functional theory calculations. A number of different adsorption modes were examined, including adsorption through the thiol group in either thiolate or disulfide form and adsorption through both the thiol and amino functional groups. It was found that at intermediate coverage densities the latter mode of adsorption was favored, followed by thiolate adsorption at the bridge site. The N-Au and S-Au bond strengths in the amino-thiolate adsorption were estimated to be of the order of 6 and 47 kcal/mol, respectively.

Original languageEnglish (US)
Pages (from-to)4906-4914
Number of pages9
JournalJournal of Chemical Physics
Issue number10
StatePublished - Mar 8 2004

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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