B3LYP/G-31G*//SAM1 calculations of C-36 fullerene and quasi-fullerene cages

The recently isolated fullerene C-36 is computed by the SAM1 method with en ergetics refined at the B3LYP/6-31G* level. Twelve low-energy cages are con sidered in detail, exhibiting both fullerene (pentagons and hexagons) and q uasi-fullerene (also squares and heptagons) pattern. In contrast to other f ullerene systems, the SAM1 and B3LYP/6-31G* methods do produce somewhat dif ferent energetics. Consequently, the equilibrium isomeric composition at hi gh temperatures is different, too. In the best affordable B3LYP/6-31G* appr oach the fullerene cage with the topological D-6d symmetry represents the m ost populated species at high temperatures. Hence, an agreement with the so lid-state NMR experiment is achieved at the B3LYP/6-31G* theoretical level.