Bilayers of Polycyclic Aromatic Hydrocarbons as Graphene Bilayer: A DFT Study

Bilayers of polycyclic aromatic hydrocarbons (PAHs) are treated as the graphene bilayer. In present study, bilayer of PAHs having each sheet with sixteen fused benzene rings were optimized in parallel and inclined type at the B3LYP, B98 and MPW1PW91 along with the 6-31G(d, p) basis set of Density functional theory (DFT). To find the stability of both the dimers, binding energies with and without basis set superposition error (BSSE) were calculated at all the mentioned level of theory. The relative energies and binding energies reveal that inclined type dimer is more stable than the parallel type dimer.