B3LYP/6-31G*//SAM1 Calculations of C36 Fullerene and quasi-Fullerene Cages

Abstract The recently isolated fullerene C36 is computed by the SAM1 method with energetics refined at the B3LYP/6-31G* level. Twelve low-energy cages are considered in detail, exhibiting both fullerene (pentagons and hexagons) and quasi-fullerene (also squares and heptagons) pattern. In contrast to other fullerene systems, the SAM1 and B3LYP/6-31G* methods do produce somewhat different energetics. Consequently, the equilibrium isomeric composition at high temperatures is different, too. In the best affordable B3LYP/6-31G* approach the fullerene cage with the topological D 6d symmetry represents the most populated species at high temperatures. Hence, an agreement with the solid-state NMR experiment is achieved at the B3LYP/6-31G* theoretical level.