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

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 representati...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2020-11, Vol.16 (11), p.7089-7099
Main Authors: Dulong, Clement, Madebene, Bruno, Monti, Susanna, Richardi, Johannes
Format: Article
Language:English
Subjects:
Chemical Sciences
Condensed Matter, Interfaces, and Materials
Gold
Metal clusters
Optimization
Quantum chemistry
Self-assembled monolayers
Self-assembly
Silver
Staples
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Summary: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.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.0c00480