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

• المؤلفون الرئيسيون: Su, Haibin, Adri C. T. van Duin, Nielsen, Robert J., Goddard III, William A.
• مؤلفون آخرون: School of Materials Science & Engineering
• التنسيق: مقال
• اللغة: English
• منشور في: 2011
• الموضوعات: DRNTU::Engineering::Materials::Nanostructured materials
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/93824; http://hdl.handle.net/10220/6897
• المؤسسة: 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...