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

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 CAC 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. (C) 2017 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license