Exploring structures and properties of new geodesic polyarenes

We have employed the self-consistent charge density-functional tight-binding, the density functional theory and the classical molecular dynamics methods to study new geodesic polyarenes, which can be synthesized via the regiospecific cove-region closure and HF elimination. We show that the shape of new polyarenes may be altered and controlled by the presence of C60 fullerenes. The high intrinsic curvature of the geodesic arenes facilitates fusion with C60 fullerenes. This propensity to fuse is consistent with the hypothesis of an optimal value of the bond-puckering angle at which graphene-like structures show maximum reactivity.