Development of Interatomic ReaxFF Potentials for Au–S–C–H Systems

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.