Coarse-Grained Simulation of the Adsorption of Water on Au(111) Surfaces Using a Modified Stillinger–Weber Potential

Abstract

For reproducing the behavior of water molecules adsorbed on gold surfaces in terms of density of both bulk and interfacial water and in terms of structuring of water on top of gold atoms, the implementation of a multibody potential is necessary, thus the Stillinger–Weber potential was tested. The goal is using a single nonbonded potential for coarse-grained models, without the usage of explicit charges. In order to modify the angular part of the Stillinger–Weber potential from a single cosine to a piecewise function accounting for multiple equilibrium angles, employed for Au–Au–Au and Au–Au–water triplets, it is necessary to create a version of the simulation package LAMMPS that supports the assignment of multiple favored angles. This novel approach is able to reproduce the data obtained using quantum mechanical calculations and density profiles of both bulk and adsorbed water molecules obtained using classical polarizable force fields.