Nitrogen-substituted nanotubes and nanojunctions: Conformation and electronic properties

Abstract

We present a theoretical study on the structural and electronic modifications caused by random nitrogen substitution in carbon tubular and branched nanostructures. Finite cluster calculations with hydrogen saturation of the tube ends were performed. Geometry optimizations were carried out through semiempirical quantum chemical calculations. Densities of states (DOS) were calculated by the density functional theory. The energy associated with nitrogen incorporation was obtained. Some tubular structures undergo a length shortening as a consequence of N substitution. DOS analysis is consistent with the shift of the electronic spectrum to lower energies and a more metallic character of the tubes upon nitrogen doping due to the emergence of nitrogen-induced states close to the conduction band. The defective regions of junctions and bends were built including five-, seven-, and eight-membered rings in the otherwise hexagonal network of carbonbonds. In order to reduce the stress caused by the curvature, a chemical doping through nitrogen substitution is proposed. Results are consistent with the shortening of bonds within the junctions and bends and an increased chemical stability of the defects.