Development of Interatomic ReaxFF Potentials for Au-S-C-H Systems
Tommi T. Järvi, Adri C. T. van Duin, Kai Nordlund, William A. Goddard III
2011J. Phys. Chem. A, 115(37), 10315-1032296cited
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 goldthiol 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.
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Cite this publication
Järvi, T. T., Duin, A. C. T. v., Nordlund, K., & III, W. A. G. (2011). Development of Interatomic ReaxFF Potentials for Au-S-C-H Systems. *J. Phys. Chem. A*, *115*(37), 10315-10322. https://doi.org/10.1021/jp201496x