Molecular dynamics study of the mechanical and electronic properties of carbon nanotubes

The results of density-functional (DF) based molecular dynamics (MD) simulations carried out to study the mechanical and electronic properties of carbon nanotubes (CNTs) under axial elongation were analyzed. The study dealt with the changes in the conduction properties of infinite CNTs with a localized region of the nanotube exposed to high temperature and strain. The stress-strain simulations were carried out at less than 10% tensile strain and the breaking process was not observed. The conductance was computed for a series of 20 snapshots per trajectory and then averaged. The formation of chains at higher temperature was also observed in the simulation although the simulations started from perfect nanotube models. The simulation show that both the mechanical and electronic properties of CNTs depend not only on the chirality of the tubes but also on the temperature.