Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: <i>Ab Initio</i> and Tight-Binding Study

<div>Binding energies and HOMO-LUMO gaps versus the number of C<sub>4</sub>-rings obtained at the DFT/B3LYP/6-311G(d) (crosses) and NTBM (circles) levels of theory. The asterisk indicates that all HOMO-LUMO gaps obtained within the NTBM model are shifted to 0.35 eV.</div>

Advances in Physical Chemistry

fig2

Figure 2

Figure 2: Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: <i>Ab Initio</i> and Tight-Binding Study 

Advances in Physical Chemistry

Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: Ab Initio and Tight-Binding Study

Figure 2