Molecular dynamics simulation studies of structural and mechanical properties of single-walled carbon nanotubes

Structural and mechanical properties of armchair, zig-zag and chiral single-walled carbon nanotubes are computed by employing Molecular Dynamics simulation technique using Discover code with Compass force field via Materials Studio program developed by the Accelrys. Consistent with the literature, we find that the armchair SWCNT is energetically favored over zig-zag and chiral nanotubes. Predicted structural parameters agree well with experimental observations. Observed radial distribution functions show that the single-walled carbon nanotubes remain crystalline after exposing them to 300 K. The predicted Young's and the Shear moduli were in reasonable agreement with other reports. Our predictions show that the Young's modulus of the tubes increases as the diameter of the tube decreases.