Computer simulations were used to predict self-assembling of thin-films of [8]CPPs on graphite surfaces, and to establish the structure-property relationship for charge transport phenomena. A tailored force field was derived and shown to be able to reasonably reproduce the molecular structure of an isolated [8]CPP, as well as adsorption energy curves and the crystalline structure of model interactions, proving that a detailed description of molecular aggregation of CPPs on graphitic surfaces can be simulated from scratch. The monolayer growth was studied for the case of [8]CPPs adsorbed in horizontal configuration, observing a self-aggregation in a hexagonal pattern. The corresponding aggregation of molecules in vertical configuration was found unstable both at partial coverage and in full coverage simulations. However, a new full-coverage structure in the vertical configuration has been proposed, based in the herringbone structure experimentally observed in bulk crystals.