Computer simulations of electronic structure of carbon nanotubes

In this thesis work, the effect of mechanical deformations on the electronic and physical properties of zigzag single wall carbon nanotubes (SWCNTs) have been studied by using order N tight binding molecular dynamics (O(N) TBMD) simulation method. In the first part of the thesis, the variation of the energetics, electronic density of states (eDOS), energy band gap, radial distribution function, bond length distribution function and bond angle distribution function with respect to temperature are investigated. In the second part of the thesis, electronic and physical properties of zigzag SWCNT?s under uniaxial strain at low/high temperature are investigated. Depending on the applied uniaxial strain, metal ? semiconuductor and semiconductor ? metal transitions are observed. Using stress-strain figures, Young modulus and Poisson ratios of SWCNTs are defined. In the third and fourth parts of the thesis, effect of the vacancy and torsion deformations on the electronic and physical properties of SWCNTs at low/high temperature are studied.