Reactive force fields (ReaxFF) are force fields that include terms that depend on bond orders. This is an improvement on classical force fields because ReaxFF allows for the forming and breaking of bonds. Evaluation and reparameterization of previously reported ReaxFF parameters by Järvi, T. T.; et al. (J. Phys. Chem. A 2011, 115, 10315-​10322) and Bae, G.-T.; et al. (J. Phys. Chem. A 2013, 117, 10438-10446.) are carried out for Au-​S-​C-​H systems. We included a larger training set of molecules to cover all possible H-S-C molecule combinations and potential energy surfaces. Changes in H-​S, S-​C, and S-S bond parameters improve the bonding potential energy surfaces. The new ReaxFF parameters based on density functional theory (PBE/TZP) geometries of small clusters and gold-​thiolate nanoparticles are in good agreement.

Reparameterization of gold thiolate ReaxFF

249th National Meeting (2015)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.