Fullerene Genetic Code: Inheritable Stability and Regioselective C2 Assembly

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