C72: gaudiene, a hollow and aromatic all-carbon molecule

Abstract

A new allotropic form of carbon is proposed. The molecular structure of a cavernous C₇₂ molecule has been optimized at the density functional theory level. The structure belonging to the O_h point group was found to be a minimum on the potential energy surface. Current-density calculations show that the gaudiene molecule with formally 72 π electrons sustains strong diatropic currents when exposed to an external magnetic field.