Tiling a molecule: Is partially hydrogenated graphene planar infinite benzene?

Abstract

Using our recently suggested concept of quasi-molecule and its generalization, it is shown how two partially hydrogenated graphenes can be considered planar infinite benzenes. Potential differences in their physical and chemical properties are attributed to the different paths in their growth from benzene or coronene to graphene, which impact their H/C ratios. The difficulty in performing ab initio calculations for large molecules is emphasized, which justifies the use of MINI basis sets in the probe calculations here reported. This insurmountable difficulty in the brute-force (‘attitudinal-red’) approach to molecular structure contrasts with the ‘attitudinal-green’ one here advocated.