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

Figure 4

(a) Plot of the calculated binding energies (𝐸_𝑏) in eV of the 14 different TMs on the pure (10, 0) CNT without pyridine-like defects, (10, 0) and (5, 5) CNT with pyridine-like defects, and (10, 0) CNT with porphyrine-like defects; there is no available data on Ag on the pure (10, 0) CNT without pyridine-like defects for comparison. (b) The local densities of states (LDOS) of a Sc adsorbed on the (10, 0) CNT with pyridine-like defects C₁₁₆N₃ and the partial densities of states (PDOS) of (c) Sc, (d) C, and (e) N in the adsorption system for the (10, 0) CNT. (f) The LDOS of a Sc adsorbed on the (5, 5) CNT with pyridine-like defects C₉₆N₃ and the PDOS of (g) Sc, (h) C, and (i) N in the adsorption system for the (5, 5) CNT. A smearing of 0.05 eV was applied for all graphs.