Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors

Abstract

We applied the recently developed reactive force field (ReaxFF) to study the dynamics of tubular fullerene

formation process starting from C60-buckyball/nanotube peapod structures. We found that the space confinement

provided by the single-wall nanotube encapsulating the buckyballs is of critical importance to this

coalescence reaction. We also simulated the effects of Ni particles on the coalescence process and found a

significant reduction of the reaction initiation temperature in the presence of these catalysts. One important

quantity is the energy barrier of forming a 4-membered ring between adjacent buckyballs. This barrier is

lowered by 40% with the aid of Ni-catalysis. This research can help the community to gain a better understanding

of the complicated growth processes in fullerene systems.