Prediction of low-energy isomers of large fullerenes from C132 to C160

To predict energetically favored isomers, we used a topological scheme as a prescreening tool to select candidate isomers for each fullerene from C(106) to C(160). Comparison with the PM3 and tight-binding (TB) potential calculated results and few published data for the low-energy isomers of C(106) to C(130) indicates that the prescreening approach is feasible. For each fullerene from C(132) up to C(160), the selected 1000 candidate isomers were further optimized by PM3 and TB potential. The analysis of the semiempirical PM3 and TB results of C(106) to C(160) provides some qualitative features of the large fullerenes. Furthermore, calculations at the B3LYP/6-31G*//B3LYP/3-21G level of theory were carried out on the top ten PM3 and TB low-energy isomers of C(132) to C(160) to accurately predict the stable isomers, and the HOMO-LUMO gap, the ionization energy, and electron affinity of the lowest-energy isomers were also investigated at the same level.