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.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films