title: Search for lowest-energy fullerenes: C98 to C110.
abstract: 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.
authors.affiliation: Department of Chemistry, University of Nebraska-Lincoln, 68588, USA.
authors.forename: Nan
authors.initials: N
authors.lastname: Shao
authors.forename: Yi
authors.initials: Y
authors.lastname: Gao
authors.forename: Soohaeng
authors.initials: S
authors.lastname: Yoo
authors.forename: Wei
authors.initials: W
authors.lastname: An
authors.forename: Xiao Cheng
authors.initials: XC
authors.lastname: Zeng