Temperature-induced reversal effects of kink dynamics in carbon nanotube on flat substrate

Abstract

Carbon nanotubes are nano-objects with quite anisotropic properties, for example the mechanical properties in longitudinal and radial directions differ significantly. This feature of the carbon nanotubes yields many interesting phenomena investigated in last decades. One of them is the ability to form both hollow and collapsed states if the radius of the nanotube is large enough. The transitions between the two states have been also reported. In our study we present single-walled carbon nanotube interacting with a plane substrate and characterize the energy of interaction with the substrate using effective Lennard-Jones-type potential. We show energy of the homogeneous open and collapsed states depending on the radius of the carbon nanotube and report on the bi-stability in some range of the nanotube diameters. Using the molecular-dynamical simulations we look at the evolution of the initial half-opened, half-collapsed state and demonstrate that the transition area from one state to another is spatially localized having features of topological soliton (kink or anti-kink). We show that the value and the direction of the kink propagation speed depend significantly on the nanotube diameter as well as on the temperature of the system. We also discuss the mechanism of the process using a simplified model with asymmetric double-well potential and show the entropic nature of the transition.