Molecular dynamics simulation of mechanical, vibrational and electronic properties of carbon nanotubes

A theoretical investigation of the mechanical, vibrational and electronic properties of single walled carbon nanotubes (SWCNTs) with the armchair (5,5) and zigzag (10,0) geometry is carried out in detail. The Poisson ratio, Young modulus and Raman active frequencies for these types of SWCNTs are calculated within a simple vibrational model. The electronic spectra of the SWCNTs are obtained using a tight-binding calculation. The theoretical results are compared with the available experimental ones.