A Density Functional Theory Study on the Ultra Long Single Walled Armchair (3,3)(Bn)xCy Nanotubes

摘要

The single walled armchair(3,3)(BN)xCy nanotubes with different ratios of B,C and N atoms were studied with density functional theory of B3LYP/3-21G(d) combined with the periodic boundary conditions in simulating the ultra long tube model.Different types of twelve models were examined and the diameter,energy,energy gaps and the band structures were obtained.The energy gaps were within 0.203eV to 2.620eV showing semiconductor conductivity.Results show that the energy gap and the band structure depend on both the atom ratio and arrangement.