Molecular Dynamics Simulation of the Self‐assembled Monolayers of 1‐Adamantanethiolate and Its Derivatives on Au(111) Surfaces

The self‐assembled monolayers (SAMs) of 1‐adamantanethiolate and its derivatives on Au(111) surface were investigated. Density functional theory (DFT) calculation indicates that the most stable configuration for absorption is at the face centered cubic (fcc)‐bridge site. Canonical ensemble molecular dynamics (MD) simulations were carried out to study the structures and energies of the SAMs. The ordered structures of the SAMs were analyzed by means of radial distribution function and the relative stability of the SAMs was compared. It was concluded by the comparison of various contributions to the SAM formation energy that the formation of the SAMs was determined by the intermolecular nonbonding interaction and the chemical bonding interaction of sulfur and gold.