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1. Development of Interatomic ReaxFF Potentials for Au--S--C--H Systems.

Author

Järvi, Tommi T., van Dunn, Adri C. T., Nordlund, Kai, and Goddard III, William A.

Subjects
*CARBON, *HYDROGEN, *SULFUR, *GOLD isotopes, *SURFACE chemistry
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. [ABSTRACT FROM AUTHOR]

Published
2011
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