Atomic structure and energy distribution of collapsed carbon nanotubes of different chiralities

• Main Authors: Baimova, Julia A., Fan, Qin, Zeng, Liangcai, Wang, Zhigang, Dmitriev, Sergey V., Feng, Xiqiao, Zhou, Kun
• Other Authors: School of Mechanical and Aerospace Engineering
• Format: Article
• Language: English
• Published: 2015
• Subjects: DRNTU::Engineering::Materials::Nanostructured materials
• Online Access: https://hdl.handle.net/10356/103204; http://hdl.handle.net/10220/25834
• Institution: Nanyang Technological University

For carbon nanotubes of sufficiently large diameter at sufficiently low temperature, due to the action of the van der Waals forces, the ground state is a bilayer graphene with closed edges, the so-called collapsed configuration. Molecular dynamics simulation of collapsed carbon nanotubes is performed. The effect of length, diameter, and chirality of the nanotubes on their properties is investigated. It is shown that collapsed nanotubes after relaxation have rippled structure which is strongly dependent on the nanotube chirality. The structural properties are studied by calculating the radial distribution function and energy distribution along various regions in the collapsed carbon nanotubes.