Journal of Physical Chemistry A, Vol.115, No.37, 10315-10322, 2011
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.