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

Figure 8

The geometrically optimized structure and bond lengths (Å) of N substitution into the carbon framework with the formation of porphyrine-like vacancy and band structures of 14 TMs adsorbed on (10, 0) zigzag CN_xNT with porphyrine-like defect. The Fermi level is set as zero and plotted with a line. The blue and red plots denote alpha and beta band structures, respectively. Only one part indicates that this system is non-magnetic. Energies at the vertical axis are at arbitrary units.