Diindenoperylene adsorption on Cu(111) studied with density-functional theory

First-principles calculations on the adsorption of diindenoperylene molecules on Cu(111) are presented. Single molecules as well as molecular monolayers on planar surface have been studied in detail, both with respect to the adsorption structure and the modification of the molecular charge density. Among the geometries studied here, long-range ordered arrangements of DIP molecules are found to be most favorable.