title: Development of interatomic ReaxFF potentials for Au-S-C-H systems.
abstract: We present fully reactive interatomic potentials for systems containing gold, sulfur, carbon, and hydrogen, employing the ReaxFF formalism. The potential is designed especially for simulating gold-thiol systems and has been used for studying cluster deposition on self-assembled monolayers. Additionally, a large number of density functional theory calculations are reported, including molecules containing the aforementioned elements and adsorption energetics of molecules and atoms on gold.
authors.affiliation: Fraunhofer Institute for Mechanics of Materials IWM, Freiburg, Germany. tommi.jarvi@iki.fi
authors.forename: Tommi T
authors.initials: TT
authors.lastname: Järvi
authors.forename: Adri C T
authors.initials: AC
authors.lastname: van Duin
authors.forename: Kai
authors.initials: K
authors.lastname: Nordlund
authors.forename: William A
authors.initials: WA
authors.lastname: Goddard