title: Structure of incommensurate gold sulfide monolayer on Au(111).
abstract: We develop an atomic-scale model for an ordered incommensurate gold sulfide (AuS) adlayer which has previously been demonstrated to exist on the Au(111) surface, following sulfur deposition and annealing to 450 K. Our model reproduces experimental scanning tunneling microscopy images. Using state-of-the-art Wannier-function-based techniques, we analyze the nature of bonding in this structure and provide an interpretation of the unusual stoichiometry of the gold sulfide layer. The proposed structure and its chemistry have implications for related S-Au interfaces, as in those involved in self-assembled monolayers of thiols on Au substrates.
authors.affiliation: Division of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138-2902, USA.
authors.forename: Su Ying
authors.initials: SY
authors.lastname: Quek
authors.forename: Monika M
authors.initials: MM
authors.lastname: Biener
authors.forename: Juergen
authors.initials: J
authors.lastname: Biener
authors.forename: Joydeep
authors.initials: J
authors.lastname: Bhattacharjee
authors.forename: Cynthia M
authors.initials: CM
authors.lastname: Friend
authors.forename: Umesh V
authors.initials: UV
authors.lastname: Waghmare
authors.forename: Efthimios
authors.initials: E
authors.lastname: Kaxiras