Fullerene Genetic Code: Inheritable Stability and Regioselective C2 Assembly

Abstract

A bottom-up topological pathway was established to elucidate the growth of small fullerenes and the generation of Ih-symmetric C60. In contrast to countless growth mechanisms, the model described herein has two distinctive features. First, each fullerene on the route possesses the lowest potential energy or exhibits a predominant molar fraction at elevated temperatures in the corresponding series. Second, a C2 insertion without any high-barrier rearrangement process (such as Stone–Wales transformation) can connect two adjacent molecules on the route directly. These two characteristics imply that the fullerene stability can be inherited through continuous insertion of a C2 cluster during carbon-cage enlargement. Various adducts can be generated from different active sites on the parent fullerene surface. Therefore, an investigation of the regioselectivity of C2 addition using density functional theory is reported herein for the first time. A systematic simulation demonstrates that the reaction to the most ...