Journal of Nanotechnology / 2010 / Article / Fig 5

Review Article

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.
801789.fig.005a
(a) Single vacancy by removal of C atom
801789.fig.005b
(b) Top view of the 5-1DB defect
801789.fig.005c
(c) Side view of the 5-1DB defect
801789.fig.005d
(d) Partial charges of active region (C9H8)
801789.fig.005e
(e) LUMO of C199H20 (−3.37 eV)
801789.fig.005f
(f) LUMO of C9H8 (−2.78 eV)
801789.fig.005g
(g) HOMO of C199H20 (−4.21 eV)
801789.fig.005h
(h) HOMO of C9H8 (−4.79 eV)

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