Theoretical study of electric properties of zig-zag carbon nanotubes at low nitrogen concentration

Abstract We have performed a comparative study of electrical properties between pristine and nitrogen doped (at low concentration) single wall carbon nanotubes (SWNTs), for three zig-zag cases: (6,0), (8,0) and (9,0). The results were obtained through the Density Functional Theory (DFT) with the Generalized Gradient Approximation (GGA) in the relaxed C C bond length for the long-wavelength limit. The stability of the structures was determined by calculating total energies for the pristine and the N-doped structures. From the calculations of the energy loss function, we probed plasmon peak positions for the proposed quiralities.