Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms

This study addresses the inherent difficulty in synthesizing single-walled carbon nanotubes (SWCNTs) with uniform chirality and well-defined electronic properties through the introduction of dopants, topological defects, and intercalation of metals. Depending on the desired application, one can modify the electronic and magnetic properties of SWCNTs through an appropriate introduction of imperfections. This scheme broadens the application areas of SWCNTs. Under this motivation, we present our ongoing investigations of the following models: (i) (10, 0) and (5, 5) SWCNT doped with nitrogen (CNxNT), (ii) (10, 0) and (5, 5) SWCNT with pyridine-like defects (3NV-CNxNT), (iii) (10, 0) SWCNT with porphyrine-like defects (4ND-CNxNT). Models (ii) and (iii) were chemically functionalized with 14 transition metals (TMs): Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, Ag, Pt and Au. Using the spin-unrestricted density functional theory (DFT), stable configurations, deformations, formation and binding energies, the effects of the doping concentration of nitrogen, pyridine-like and porphyrine-like defects on the electronic properties were all examined. Results reveal that the electronic properties of SWCNTs show strong dependence on the concentration and configuration of nitrogen impurities, its defects, and the TMs adsorbed.