Thiol density dependent classical potential for methyl-thiol on a Au(111) surface

TL;DR

This paper introduces a new classical potential model for methyl-thiol on Au(111) surfaces, derived from density functional theory calculations, to improve coarse-grained simulation accuracy.

Contribution

A novel density-dependent classical potential for methyl-thiol on Au(111) surfaces is developed based on DFT calculations, enabling better simulation of surface interactions.

Findings

Energy surfaces characterized for different symmetry sites

Potential as a function of thiol density created

Applications demonstrated in coarse-grained simulations

Abstract

A new classical potential for methyl-thiol on a Au(111) surface has been developed using density functional theory electronic structure calculations. Energy surfaces between methyl-thiol and a gold surface were investigated in terms of symmetry sites and thiol density. Geometrical optimization was employed over all the configurations while minimum energy and thiol height were determined. Finally, a new interatomic potential has been generated as a function of thiol density, and applications to coarse-grained simulations are presented.