Carboxylated Capped Carbon Nanotubes Interacting with Nimesulide Molecules: Applied Electric Fields Effects

Table 2

Relative energies, binding energies, and ΔHL values for CCCN interacting with the systems nime-N and nime-S under the action of different values of applied electric fields.

	Electric field (V/Å)	(eV)	(eV)	ΔHL (eV)
Nime-N	0	—	2.09	0.46
	0.05	−0.14	2.06	0.48
	0.10	−0.41	1.94	0.48
	0.20	−1.40	1.41	0.49
	0.40	−5.38	−1.02	0.29
Nime-S	0	—	0.62	0.44
	−0.05	−0.07	0.61	0.42
	−0.10	−0.20	0.58	0.40
	−0.20	−0.66	0.49	0.35
	−0.40	−2.34	0.19	0.09