Most molecular dynamics simulations for single wall carbon nanotubes were based on a perfect molecular material structure. The presence of vacancy defects in single-walled carbon nanotubes could lead to deviations from this perfect structure thus affecting the predicted properties. An investigation was made here of the effect of carbon vacancy defects in the molecular structure upon the Young’s modulus of the single-walled carbon nanotubes using molecular dynamics simulations. 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 were studied. The studies indicate that for an enclosed defect with the same shape in a single-walled carbon nanotubes 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) single-walled carbon nanotubes, six vacancy defects (corresponding to a defect percentage of 2.5%) reduced the Young’s modulus by 13.7%.

Computational Study of the Effect of Carbon Vacancy Defects on the Young’s Modulus of (6, 6) Single Wall Carbon Nanotube. E.G.Fefey, R.Mohan, A.Kelkar: Materials Science and Engineering B, 2011, 176[9], 693-700