Investigation of Simultaneous Cation-Π and Π–Π Stacking Interactions on Graphene and Some Bent Graphenes as Curved Surfaces of Carbon Nanohorns

Computational quantum chemistry methods are used to study simultaneous cation-π and π–π stacking interactions with a graphene sheet and on the inner and outer faces of some bent graphenes as curved surfaces of carbon nanohorns (CNHs). Structural parameters and energy data of ternary benzene–graphene–Na⁺ and benzene-bent graphene–Na⁺ complexes are studied. Also, effects of charge transfer and aromaticity are estimated to determine how changes in the structure influences the above interactions. The results indicate that the graphene curvature leads to structural changes affecting simultaneous interactions of the Na+ cation and benzene with bent graphenes. Also, the results show that although π–π stacking is a weak interaction, it can manipulate the order of binding energies in complexes involving both mentioned interactions and affect drug delivery abilities of these systems.