Interaction of Chrysene, Dibenzo[a,h]anthracene and Dibenzo[a,h]pyrene with Graphene Models of Different Sizes: Insights from DFT Molecular Electrical Properties

Abstract

ABSTRACTThe molecular electric properties and energy of the complexes formed between graphene models of different areas with chrysene, 20 dibenzo[a,h]anthracene and dibenzo[a,h]pyrene were investigated at the density functional theory (DFT) level. Three different sizes (in Å) of graphene models were analyzed: 10 × 10, 15 × 15 and 20 × 20. DFT calculations were performed with the software Materials Studio 5.5, using the functionals HCTH and PBE with Grimme's dispersion correction (PBE-D), within the generalized gradient approximation GGA and numerical DNP basis set. According to results, the PBE-D functional allows a good description of structure, energy and electrical properties of studied systems. In contrast, the HCTH functional poorly reproduced the energy and structures, whereas it allows the description of the complexes through the interaction electric properties. The close relationship between the interaction energy with the interaction polarizability suggests a high contribution of the London dispersion forces.