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

Figure 7

Total density of states (TDOS) of (a) pristine (10, 0) nanotube, (b) low-doped nitrogen substitution C₁₁₉N₁ (10, 0), (c) high-doped nitrogen substitution C₁₁₈N₂ (10, 0), (d) monovacancy C₁₁₉ (10, 0) and pyridine-like nitrogen doping 3 NV-CNT C₁₁₆N₃. (e) Nitrogen doping at 3.33% concentration for the NS5 configuration. TDOS of (f) pristine (5, 5) nanotube, (g) low-doped nitrogen substitution C₉₉N₁ (5, 5), (h) high-doped nitrogen substitution C₉₈N₂ (5, 5), (i) monovacancy C₉₉ (5, 5) and pyridine-like doping 3 NV-CNT C₉₆N₃. TDOS of undoped tube with monovacancy is indicated by red curves. The Fermi level is at 0 eV, and smearing of 0.05 eV was applied for all graphs.

(a) Pure-C₁₀₀ (10, 0)

(b) Low doped-C₁₁₉N₁ (10, 0)

(c) High doped-C₁₁₈N₂ (10, 0)

(d) Monovacancy-C₁₁₉ (10, 0), 3NV-CNT(C₁₁₆N₃)

(e) NS5 at 3.33%

(f) Pure-C₁₀₀ (5, 5)

(g) Low doped-C₉₉N₁ (5, 5)

(h) High doped-C₉₈N₂ (5, 5)

(i) Monovacancy-C₉₉(5, 5), 3NV-CNT(C₉₆N₃)