Trapping dynamics of diindenoperylene (DIP) in self-assembled monolayers using molecular simulation

►We discuss the interaction of DIP with a SAM surface on an atomic level. ►We discuss tendency of DIP molecules to insert, adsorb or scatter on a SAM surface. ►No prior simulation studies of one molecule depositing onto a SAM surface. ►We find an optimal density of the SAM that favors surface adsorption of DIP. ►Values of adsorption and insertion fractions not easily obtainable by experiment.