Dynamics simulations of fullerene and SWCNT formation

Fullerene and carbon nanotube (CNT) formation are closely relatedc processes, after all CNTs were first perceived as “buckytubes” meaning that one could think of them as elongated buckminsterfullerenes. Moreover, fullerenes are frequently accompanying the CNTs in the soot produced during carbon arc, laser evaporation, and HiPco processes, indicating a common origin. Recently, our theoretical simulations have indicated a possible solution to the mystery of fullerene formation, but the atomistic mechanisms governing metal catalyzed SWNT nucleation and growth processes remain almost completely unknown, making them all the more interesting for theoretical investigations. In this work we present experimental background on both fullerene and CNT syntheses, as well as results of our quantum chemical molecular dynamics (QM/MD) simulations for their formation mechanisms. Obviously, the presence of the metal catalyst prevents self-capping and allows a tubegrowth behavior. We discuss in detail the relationship between the fullerene and Fe-catalyzed SWNT formation mechanisms from the point of view of bond partner statistics, ring creation statistics, and the role of charge transfer.