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

Haibin Su, Robert J. Nielsen, Adri C.T. Van Duin, William A. Goddard

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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.

Original languageEnglish (US)
Article number134107
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume75
Issue number13
DOIs
StatePublished - Apr 25 2007

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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