C-36 FULLERENES AND QUASI-FULLERENES - COMPUTATIONAL SEARCH THROUGH 598 CAGES

C-36 is computed at the SAM1 level and partially also at the HF/4-31G and B3LYP/6-31G levels. Altogether 598 cages are generated by a topol ogical Stone-Wales treatment. Three cages contribute by more than 10% to the high-temperature equilibrium isomeric mixture - two conventiona l fullerenes with D-2d and C-2v symmetries and a C-s quasi-fullerene c ontaining one four-membered ring. (C) 1998 Elsevier Science B.V. All r ights reserved.