Structural Derivative and Electronic Property of Armchair Carbon Nanotubes from Carbon Clusters

Table 2

Calculated electronic structures for the infinite SWCNTs by B3LYP/3-21G(d) with PBC method.

CNTs	HOCO (eV)	LUCO (eV)	Indirect gap (eV)	Min direct gap (eV)
(3,3)	−4.447	−4.179	0.268	0.268
(4,4)	−4.440	−4.262	0.178	0.178
(5,5)	−4.431	−4.338	0.093	0.093
(6,6)	−4.449	−4.375	0.074	0.074
(8,8)	−4.486	−4.423	0.063	0.063
(10,10)	−4.480	−4.460	0.020	0.020