Molecular Dynamics and Quantum Mechanics Investigation on Mechanic-electric Behaviors of Nanotubes

Single- and multi-wall carbon nanotubes (CNTs) have been found to have wide application in nano-devices and material technology and their behaviors have been intensively studied numerically and experimentally[1,2]. However, the coupled effects of mechanics and electronics and the cyclic behavior of nanotubes which are most important in their application have hardly been investigated. By molecular dynamic (MD) simulation as well as quantum mechanic (QM) study, the coupled effect between mechanical behavior and electronic property are studied extensively.