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.
• 其他作者: School of Materials Science & Engineering
• 格式: Article
• 語言: English
• 出版: 2011
• 主題: DRNTU::Engineering::Materials::Nanostructured materials
• 在線閱讀: https://hdl.handle.net/10356/93824; http://hdl.handle.net/10220/6897
• 機構: 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...