ReaxFF Simulations of Self-Assembled Monolayers on Silver Surfaces and Nanocrystals

A Lahouari and JP Piquemal and J Richardi, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 1193-1201 (2024).

DOI: 10.1021/acs.jpcc.3c07098

The self-assembled monolayers of alkanethiolates on Ag(111) surfaces and nanoparticles are studied using molecular dynamics. Reactive force fields allow simulations of very large systems, such as nanoparticles of 10 nm. Stable ( root 7 x root 7 ) R 19.1 (degrees)assemblies are obtained as experimentally observed for these systems. Only nanoparticles smaller than 4 nm show spontaneous restructuring of the metallic core. The preferred adsorption site is found to be in an on-top position, which is in good agreement with recent X-ray absorption near- edge structure experiments. Moreover, similar distances between the sulfur headgroups are found on the facets and edges.

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