Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Figure 5

Optimized geometry and FMOs of a 5-1DB defected SWCNT and higher-layer model C₉H₈. Orbital energies are in parentheses [81]. Legend: dark grey = carbon, light grey = hydrogen.

(a) Single vacancy by removal of C atom

(b) Top view of the 5-1DB defect

(c) Side view of the 5-1DB defect

(d) Partial charges of active region (C₉H₈)

(e) LUMO of C₁₉₉H₂₀ (−3.37 eV)

(f) LUMO of C₉H₈ (−2.78 eV)

(g) HOMO of C₁₉₉H₂₀ (−4.21 eV)

(h) HOMO of C₉H₈ (−4.79 eV)