Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Figure 6

Optimized geometries, DOS, and LDOS of (a) C₂₀₀H₂₀ (𝜀_HOMO=−4.35 eV, 𝜀_LUMO=−2.97 eV) and (b) C₁₉₉H₂₀ (𝜀_HOMO=−4.21 eV, 𝜀_LUMO=−3.37 eV). L1−L4 are the LDOS for the specified layer of atoms [81].

(a) DOS of C₂₀₀ H₂₀

(b) DOS of C₁₉₉H₂₀