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.