Self-assembled monolayers (SAMs) are applied to gold nanoparticles to guide growth,
increase stability, and provide additional functionality. However, as with any surface
coating, the changes to the energetics of the surface can have unanticipated consequences,
as well as can introduce new opportunities. Understanding the relationship between the
coverage degree and type of the SAMs and the underlying gold nanoparticles is
challenging, but can be explored very efficiently using modeling and computational
simulations. In that sense, very recently we have developed a semi-empirical many-body
potential, fitted from DFT calculations, which takes account many different absorption
sites for MethilThiolate on Gold Surfaces.