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

A theoretical investigation of the mechanical, vibrational and electronic p roperties of single walled carbon nanotubes (SWCNTs) with the armchair (5,5 ) and zigzag (10,0) geometry is carried out in detail. The Poisson ratio, Y oung modulus and Raman active frequencies for these types of SWCNTs are cal culated within a simple vibrational model. The electronic spectra of the SW CNTs are obtained using a tight-binding calculation. The theoretical result s are compared with the available experimental ones. (C) 2000 Elsevier Scie nce B.V. All rights reserved.