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Updated: May 30, 2026
12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Development of interatomic ReaxFF potentials for Au-S-C-H systems.
Tommi T Järvi1, Adri C T van Duin, Kai Nordlund
1Fraunhofer Institute for Mechanics of Materials IWM, Freiburg, Germany. tommi.jarvi@iki.fi
The Journal of Physical Chemistry. A
|July 26, 2011
Summary
We developed new ReaxFF reactive force fields for gold-sulfur systems. These potentials enable simulations of gold cluster deposition on self-assembled monolayers, advancing materials science research.
Area of Science:
- Materials Science
- Computational Chemistry
- Surface Science
Background:
- Simulating complex chemical reactions at material interfaces is challenging.
- Accurate modeling of gold-thiol interactions is crucial for nanotechnology and self-assembled monolayers.
Purpose of the Study:
- To develop and validate fully reactive interatomic potentials for gold-sulfur-carbon-hydrogen systems.
- To enable large-scale simulations of gold cluster deposition on self-assembled monolayers.
Main Methods:
- Employed the ReaxFF (Reactive Force Field) formalism.
- Performed extensive density functional theory (DFT) calculations for system validation.
- Investigated adsorption energetics of molecules and atoms on gold surfaces.
Main Results:
- Successfully developed ReaxFF potentials specifically for gold-thiol systems.
- Validated the potential through comparison with DFT calculations.
- Demonstrated the utility of the potential in simulating cluster deposition processes.
Conclusions:
- The developed ReaxFF potentials provide a robust tool for simulating reactive processes in gold-thiol systems.
- This work facilitates further research into self-assembled monolayers and nanomaterial fabrication.
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