Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms

Table 1

Calculated deformation (δ) of the (10, 0) and (5, 5) nitrogenated SWCNTs.

	System	δ
(10, 0)	Pure C120	1.0
	Substitution, C118N2	1.1
	Pyridine-like, C112N6	1.1
	Sc/3 NV-CNxNT, ScC116N3	1.1
(5, 5)	Pure C100	1.0
	Substitution, C98N2	1.1
	Pyridine-like, C92N6	1.3
	Sc/3 NV-CNxNT, ScC96N3	1.1