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

Table 3

The formation energies of N-substituted (NS), pyridine-like and porphyrine-like doped SWCNTs.

	System	𝐸𝑓 (eV)
(10, 0)	NS1	3.12
	NS2	2.75
	NS3	2.30
	NS4	2.30
	NS5	1.84
	NS6	2.12
	NS7	2.15
	Substitution, C119N1	0.93
	Substitution, C118N2	1.93
	Pyridine-like, C116N3	3.16
	Pyridine-like, C112N6	6.36
	Porphyrine-like, C114N4	3.20
	Porphyrine-like, C108N8	6.11
(5, 5)	Substitution, C99N1	0.97
	Substitution, C98N2	1.99
	Pyridine-like, C96N3	2.96
	Pyridine-like, C92N6	5.89