Molecular Dynamics Study of the Formation and Diffusion of H3CS–Au–SCH3 Complexes on the Au(111) and Ag(111) Surfaces

Abstract

Compounds with thiol groups play a key role as structural elements of self-assembled thiolate monolayers on the surface of noble metals. The process of formation of H₃CS–Au–SCH₃ and H₃CS–Ag–SCH₃ complexes on the Au(111) and Ag(111) surfaces has been studied using the classical molecular dynamics method. All possible energy barriers accompanying the formation of these complexes have been calculated. The anisotropy of diffusion barriers arising from the formation of methyl thiolate and an adsorbed gold atom on the reconstructed Au(111) surface has been demonstrated. In conclusion, the most probable mechanisms of formation of the H ₃CS–Au–SCH₃ and H₃CS–Ag–SCH₃ complexes have been analyzed.