Systematic search for energetically favored isomers of large fullerenes C122-C130 and C162-C180

Based on the methodology by Cioslowski et al. [J. Cioslowski, N. Rao, D. Moncrieff, J. Am. Chem. Soc. 122 (2000) 8265-8270], two empirical fit equations to predict the standard enthalpy of formation are obtained over large number of calculation results at B3LYP/6-31G* theory level for fullerene isomers, which can be used as a preliminary and second-level screening tool, respectively, for large fullerenes. By applying these equations in screening the whole isolated pentagon rule (IPR) isomers, the energetically favored isomers of large fullerenes C122-C130 and C162-C180 were predicted at the B3LYP/6-31G* density functional theory level for the first time. Our results show that the lowest energy isomers of C174 (2473259: C3v) and C180 (4071832: Ih) possess much lower relative energy and larger HOMO-LUMO gaps. Moreover, the ionization energy and electron affinity of the lowest energy isomers were also investigated.