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

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posted on 22.09.2011, 00:00 by Tommi T. Järvi, Adri C. T. van Duin, Kai Nordlund, William A. Goddard
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.