Structural, electronic, vibrational, and elastic properties of SWCNTs doped with B and N: an ab initio study

A systematic density functional study of structural, electronic, vibrational, and elastic properties of single walled carbon nanotubes (SWCNTs) pristine and doped with B or N, is presented. The properties of zig-zag ((n, 0), n = 4, 6, 7, 8), and armchair ((n,n), n = 4, 5) SWCNTs are reported. To study the impurity effects on the electronic structure, we used the electron localization function, charge density, electronic partial density of states, and band structures. The total energy was calculated and the geometrical structure determined. We analyzed the effect of impurities in the vibrational frequencies, by calculating the radial breathing mode (RBM). We also determined the strain energy, the Poisson ratio, and the Young modulus, and compared to the properties of pristine systems.