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. Additiona...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-09, Vol.115 (37), p.10315-10322
Main Authors: Järvi, Tommi T, van Duin, Adri C. T, Nordlund, Kai, Goddard, William A
Format: Article
Language:English
Subjects:
A: Molecular Structure, Quantum Chemistry, General Theory
Carbon
Clusters
Density functional theory
Deposition
Formalism
Gold
Mathematical analysis
Simulation
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Summary: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp201496x