Quantum chemical exploration of polymerized forms of polycyclic aromatic hydrocarbons: D6h tetramer and polymer of coronene

[Display omitted] •New nanostructures were discovered by quantum chemical calculations.•Capsule-form di-coronene was found to dimerize into a tetramer.•Capsule-form di-coronene was found further to be combined into a polymer.•Polymers were found to store energies with respect to isolated monomers.•Polymers were expected to be stable with deep potential energy wells. The existence of new forms of polymerized coronene has been predicted by quantum chemical calculations. We optimized two [18]-di-coronenes in a D6h-capsule-form with eighteen CC-bonds on perimeters and with two benzene-rings on the central axis and obtained [18,6,18]-tetra-coronene in a D6h-tube-form with six CC-bonds connecting the two central benzene-rings. Furthermore, [18,6]-poly-coronene in a D6h-tube-form was produced by repeatedly connecting the central benzene rings of the tetramers. The high energy barriers around the polymerized coronenes suggest their sufficiently high kinetic stability.