Theoretical studies on the charge-induced failure of single-walled carbon nanotubes

Abstract

Electromechanical coupling in single-walled carbon nanotubes has been studied theoretically. The charge distribution on single-walled carbon nanotubes in an electric field is obtained by an atomistic moment method based on classical electrostatics theory. The electrostatic interactions between charged carbon atoms are calculated using the Coulomb law. The charge-induced deformations of single-walled carbon nanotubes in axial and radial directions are obtained by using the molecular structural mechanics method and considering the electrostatic interactions as external loads acting on carbon atoms. The electrical failure of charged carbon nanotubes is found to be controlled by the charge level and also affected by the caps on the nanotube ends. The results indicate that the bond breaking first appears at the tube ends and the end-caps can enhance the stability of the nanotubes.