Table 2.

BE (kcal/mol) of CNSs with various acyclic saturated (An) and unsaturated (En) hydrocarbons at M06-2X/6-311G^**//ONIOM (M06-2X/6-31G^*: AM1) level.

Armchair			Zigzag			Graphene
	An	En		An	En		An	En
CNT(4,4)			CNT(8,0)			GNR1
n = 2	4.13	3.74	n = 2	4.91	3.70	n = 2	5.01	5.08
n = 4	6.82	6.59	n = 4	7.12	6.15	n = 4	9.48	8.97
n = 6	9.98	9.06	n = 6	10.05	8.70	n = 6	13.55	13.10
CNT (5,5)			CNT(10,0)			GNR2
n = 2	4.44	3.85	n = 2	3.97	3.76	n = 2	5.01	5.01
n = 4	7.76	7.30	n = 4	7.42	6.51	n = 4	9.44	9.20
n = 6	10.40	9.39	n = 6	10.09	10.03	n = 6	13.48	12.60
CNT (6,6)			CNT(12,0)			GNR3
n = 2	4.61	4.04	n = 2	4.22	3.86	n = 2	5.02	4.53
n = 4	7.00	5.74	n = 4	7.90	6.77	n = 4	9.45	8.98
n = 6	11.48	10.00	n = 6	11.00	10.67	n = 6	13.48	13.08
CNT (7,7)			CNT(14,0)			GNR4
n = 2	4.34	4.09	n = 2	4.52	3.93	n = 2	5.00	5.14
n = 4	7.95	7.44	n = 4	8.26	7.79	n = 4	9.31	8.47
n = 6	11.52	10.20	n = 6	11.23	10.03	n = 6	13.42	12.63