Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Figure 13

Optimized geometries, DOS, and LDOS of (a) C₁₇₀ with 𝐷_5ℎ symmetry (𝜀_HOMO=−4.61 eV, 𝜀_LUMO=−4.26 eV), (b) C₁₆₉Pt(ce) with 𝐶_𝑠 symmetry (𝜀_HOMO=−4.51 eV, 𝜀_LUMO=−4.21 eV), (c) C₁₆₉Pt(c) with C_s symmetry (𝜀_HOMO=−4.48 eV, 𝜀_LUMO=−4.25 eV), and (d) C₁₆₉Pt(w) with C_s symmetry (𝜀_HOMO=−4.46  eV, 𝜀_LUMO=−4.26 eV). L1−L9 are the LDOS for each specified layer of atoms as marked on the diagram [35, 36].

(a) DOS of C₁₇₀

(b) DOS of C₁₆₉Pt(ce)

(c) DOS of C₁₆₉Pt(c)

(d) DOS of C₁₆₉Pt(w)