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

• Main Authors: Su, Haibin, Adri C. T. van Duin, Nielsen, Robert J., Goddard III, William A.
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2011
• Subjects: DRNTU::Engineering::Materials::Nanostructured materials
• Online Access: https://hdl.handle.net/10356/93824; http://hdl.handle.net/10220/6897
• Institution: Nanyang Technological University

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.