By combining the semiempirical density-functional based tight-binding optimization with density-functional theory single-point energy calculation at the PBE1PBE/6-311G* level, we propose an efficient-computational approach to determine lowest-energy structures of large-sized carbon fullerenes. Our studies show that C 92 (D 3: 28) and C 94 (C 2: 43) are the new leading candidates for the lowest-energy structures of C 92 and C 94. Moreover, for the first time, the lowest-energy structures of C 98-C 110 are identified on the basis of the density-functional theory calculation. The lowest-energy isomers C 102 (C 1: 603) and C 108 (D 2: 1771) are readily isolated experimentally because they are much lower in energy than their other low-lying IPR isomers.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry