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

Abstract

A 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, an interatomic potential has been generated as a function of thiol density, and applications to coarse-grained simulations are presented.