Radial deformation and its related energy variations of single-walled carbon nanotubes

Abstract

The radial deformation of a carbon nanotube (CNT) plays a significant role in affecting its mechanical and electrical behavior. In this study, both atomistic simulations and continuum analysis are adopted to study the structural transformations and their related energy variations during the radial deformation of single-walled CNTs (SWCNTs). It is found that for SWCNTs with radius larger than 1.05 nm, they would collapse under radial deformations. The larger the SWCNT radius, the easier it would collapse. The energy barrier is a negative exponent function of SWCNT radius. For SWCNTs with radius larger than 1.90 nm, the collapsed states are more stable than their undeformed states. These different behaviors are due to the variation of contributions from the bending strain energy and the van der Waals interaction energy between opposite walls of the SWCNT to the total energy. Good agreements are achieved between the results of the atomistic simulation approach and the continuum analysis.