Gold - thiolate complexes form a unique c(4 × 2) structure on Au(111)

Henrik Grönbeck, Hannu Häkkinen, Robert L. Whetten

Research output: Contribution to journalArticlepeer-review

125 Scopus citations


On the basis of density functional theory calculations, the structure of alkylthiolates on Au(111) at saturation coverage is presented. A structure that consists of RSAuSR units is energetically preferred over previous suggestions and is consistent with the experimentally observed c(4 × 2) superstructure. Augmented with recent advances concerning the structure of thiolate-protected Au nanoparticles, the present results provide a unified view of thiolate bonding to Au surfaces.

Original languageEnglish (US)
Pages (from-to)15940-15942
Number of pages3
JournalJournal of Physical Chemistry C
Issue number41
StatePublished - Oct 16 2008
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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