Structure and Charge Transport Properties of Cycloparaphenylene Monolayers on Graphite

The nanoscale organization of cycloparaphenylene molecules when physisorbed on a graphite surface is theoretically investigated by means of atomistic molecular dynamics simulations employing a tailored and benchmarked force field. The landing of a single molecule is first considered, to progressively deposit more molecules to finally reach the full coverage of the surface. This protocol allows to study, consequently, the mechanism and structural pattern of their self‐aggregation. The interfacial morphologies obtained are then analyzed in terms of the electronic coupling between neighboring molecules, allowing thus to provide information about the associated charge‐transfer phenomena which could take place in these highly organized monomolecular layers.A.J.P.J. and J.C.S.G. acknowledge the project CTQ2014–55073-P from the Spanish Government (MINECO/FEDER) and the project AICO/2018/175 from the Regional Government (GVA/FSE). L.M. acknowledges funding from MIUR–PRIN 2015XJA9NT (Molecular Organization in Organic Thin Films via Computer Simulation of their Fabrication Processes)