Molecular simulation study of the c(4×2) superlattice structure of alkanethiol self-assembled monolayers on Au(111)

An ab initio quantum chemical (QC) calculations of alkanethiols on Au(111) was performed. As such, both clusters and periodic systems were used and no disulfide was considered. Based on the ab initio results, an accurate all-atom force field was developed. Molecular mechanics (MM) and molecular dynamics (MD) simulations with the developed force field were performed on alkanethiol self-assembled monolayers (SAMs) on Au(111) with different chain lengths to predict the c(4 × 2) superlattice structure at different temperatures.