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

Table 3

Binding energies and HOMO-LUMO gaps for various []prismanes calculated within the NTBM model and at DFT/B3LYP/6-311G(d) level of theory.

	, eV/atom		, eV
	NTBM	DFT/B3LYP/6-311G(d)	NTBM	DFT/B3LYP/6-311G(d)
2	4.42	4.52	5.92	8.35
3	4.51	4.56	3.55	4.59
4	4.59	4.62	3.19	3.48
5	4.65	4.68	2.87	3.37
6	4.69	4.71	2.70	3.23
7	4.73	4.73	2.61	2.91
8	4.75	4.76	2.51	2.78
9	4.78	4.77	2.44	2.71
10	4.79	4.79	2.40	2.69