Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

<div class="floats-full-page floats-full-page-figure"><h2>Figure 5</h2><div class="floats-full-page-caption"><table>Optimized geometry and FMOs of a 5-1DB defected SWCNT and higher-layer model C<sub>9</sub>H<sub>8</sub>. Orbital energies are in parentheses [<a href="../../801789/#B81">81</a>]. Legend: dark grey = carbon, light grey = hydrogen. </table></div><div class="floats-full-page-content"><table class="table-group" width="800px"><tr class="fig-image" id="a"><td><img alt="801789.fig.005a" src="https://static-01.hindawi.com/articles/jnt/volume-2010/801789/figures/801789.fig.005a.jpg" /></td></tr><tr class="fig-caption"><td align="center"><table><tr><td><b>(a) </b>Single vacancy by removal of C atom</td></tr></table></td></tr><tr class="fig-image" id="b"><td><img alt="801789.fig.005b" src="https://static-01.hindawi.com/articles/jnt/volume-2010/801789/figures/801789.fig.005b.jpg" /></td></tr><tr class="fig-caption"><td align="center"><table><tr><td><b>(b) </b>Top view of the 5-1DB defect</td></tr></table></td></tr><tr class="fig-image" id="c"><td><img alt="801789.fig.005c" src="https://static-01.hindawi.com/articles/jnt/volume-2010/801789/figures/801789.fig.005c.jpg" /></td></tr><tr class="fig-caption"><td align="center"><table><tr><td><b>(c) </b>Side view of the 5-1DB defect</td></tr></table></td></tr><tr class="fig-image" id="d"><td><img alt="801789.fig.005d" src="https://static-01.hindawi.com/articles/jnt/volume-2010/801789/figures/801789.fig.005d.jpg" /></td></tr><tr class="fig-caption"><td align="center"><table><tr><td><b>(d) </b>Partial charges of active region (C<sub>9</sub>H<sub>8</sub>)</td></tr></table></td></tr><tr class="fig-image" id="e"><td><img alt="801789.fig.005e" src="https://static-01.hindawi.com/articles/jnt/volume-2010/801789/figures/801789.fig.005e.jpg" /></td></tr><tr class="fig-caption"><td align="center"><table><tr><td><b>(e) </b>LUMO of C<sub>199</sub>H<sub>20 </sub> (−3.37 eV)</td></tr></table></td></tr><tr class="fig-image" id="f"><td><img alt="801789.fig.005f" src="https://static-01.hindawi.com/articles/jnt/volume-2010/801789/figures/801789.fig.005f.jpg" /></td></tr><tr class="fig-caption"><td align="center"><table><tr><td><b>(f) </b>LUMO of C<sub>9</sub>H<sub>8</sub>  (−2.78 eV)</td></tr></table></td></tr><tr class="fig-image" id="g"><td><img alt="801789.fig.005g" src="https://static-01.hindawi.com/articles/jnt/volume-2010/801789/figures/801789.fig.005g.jpg" /></td></tr><tr class="fig-caption"><td align="center"><table><tr><td><b>(g) </b>HOMO of C<sub>199</sub>H<sub>20</sub> (−4.21 eV)</td></tr></table></td></tr><tr class="fig-image" id="h"><td><img alt="801789.fig.005h" src="https://static-01.hindawi.com/articles/jnt/volume-2010/801789/figures/801789.fig.005h.jpg" /></td></tr><tr class="fig-caption"><td align="center"><table><tr><td><b>(h) </b>HOMO of C<sub>9</sub>H<sub>8</sub> (−4.79 eV)</td></tr></table></td></tr></table></div></div>

Figure 5 | Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

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Figure 5: Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

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Figure 5

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