Multiscale Simulation of the Electronic Structure Variation of Carbon Nanotubes by Mechanical Deformations

Abstract

The present study aims to explore the possibilities for utilizing the mechanical and the electromechanical properties of single-walled carbon nanotubes (CNT) for developing nano devices through a numerical simulation. We have examined the two most fundamental CNT deformation categories: axial stress (compression or tension) and peripheral shear stress (twist). Specifically, multiscale simulations were carried out to quantitatively investigate the elastic properties and the buckling behaviors of a (10, 0) CNT. In addition, the influences of the mechanical deformation on the electronic structures are also considered. Full-scale multiscale simulations were found to be inevitable for studying the electromechanical properties of CNTs under a wide range of strains, including inelastic deformation and bond configuration change, whereas continuum or atomistic simulations were proven to be valid only at small strain. The findings of this study provide useful information for the application of CNTs as nano-electromechanical system components and might be utilized in developing nano-bio sensors using a field-effect transistor-embedded micro-cantilever as a transducer.