Computational study of the effect of carbon vacancy defects on the Young's modulus of (6, 6) single wall carbon nanotube

Abstract

Most molecular dynamics (MD) simulations for single wall carbon nanotubes (SWCNT) are based on a perfect molecular material structure. The presence of vacancy defects in SWCNTs could lead to deviations from this perfect structure thus affecting the predicted properties. The present paper investigates the effect of carbon vacancy defects in the molecular structure of SWCNT on the Young's modulus of the SWCNT using MD simulations performed via Accelrys and Materials Studio. The effect of the position of the defects in the nanotube ring and the effect of the number of defects on the Young's modulus are studied. The studies indicate that for an enclosed defect with the same shape in a SWCNT structure, its position did not cause any change in the Young's modulus. However, as the number of defects increased, the predicted Young's modulus was found to decrease. For a 10 ring (6, 6) SWCNT, six vacancy defects (corresponding to a defect percentage of 2.5%) reduced the Young's modulus by 13.7%.