Molecular Dynamics Study of the Mechanical and Electronic Properties of Carbon Nanotubes

Density-functional-based molecular dynamics simulations were used to study the mechanical and electronic properties of armchair and zigzag carbon nanotubes (CNTs) under axial elongation. The strain–stress response and the rupturing process depend both on the type of CNT and on the temperature. The conductance of metallic armchair CNTs decreases under increased strain until reaching a negligible value before final rupture (see picture).