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Optimization of a New Reactive Force Field for Silver - Based Materials

submitted on 11.05.2020, 12:42 and posted on 13.05.2020, 07:12 by Clément Dulong, Bruno Madebène, Susanna Monti, Johannes Richardi

A new reactive force field based on the ReaxFF formalism is effectively parametrized against an extended training set of quantum chemistry data (containing more than 120 different structures) to describe accurately silver- and silver-thiolate systems. The results obtained with this novel representation demonstrate that the novel ReaxFF paradigm is a powerful methodology to reproduce more appropriately average geometric and energetic properties of metal clusters and slabs when compared to the earlier ReaxFF parametrizations dealing with silver and gold. ReaxFF cannot describe adequately specific geometrical features such as the observed shorter distances between the under-coordinated atoms at the cluster edges. Geometric and energetic properties of thiolates adsorbed on a silver Ag20 pyramid are correctly represented by the new ReaxFF and compared with results for gold. The simulation of self-assembled monolayers of thiolates on a silver (111) surface does not indicate the formation of staples in contrast to the results for gold-thiolate systems.


This work was granted access to the HPC resources of CINES/IDRIS/TGCC under the allocation 2020-A0080811426 (Responsable: J. Richardi) made by GENCI.


Email Address of Submitting Author


Sorbonne Université, CNRS



ORCID For Submitting Author


Declaration of Conflict of Interest


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