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

Table 2

Calculated average TM–N bond lengths (𝐷_TM-N), binding energies (𝐸_𝑏) of various TMs adsorbed on (10, 0) and (5, 5) CNT with pyridine-like defect, the charge transferred (C) from TM to the (10, 0) and (5, 5) CNT with pyridine-like defect, and the net magnetic moment (𝜇_total) of the (10, 0) and (5, 5) CNT with pyridine-like defect functionalized with transition metals.

System		𝐷TM-N; (Å)	𝐸𝑏; (eV)	C; (e)	𝜇total; (𝜇B)
(10, 0)	Sc	2.02	7.16	0.70	0.00
	Ti	1.95	6.97	0.57	0.98
	V	1.93	6.18	0.43	2.28
	Cr	1.87	4.31	0.52	1.74
	Mn	1.85	4.47	0.27	0.00
	Fe	1.84	5.64	0.29	0.00
	Co	1.87	5.60	0.21	1.37
	Ni	1.86	4.85	0.19	1.09
	Cu	1.93	3.41	0.31	0.00
	Zn	1.94	1.86	0.42	0.00
	Pd	2.19	2.36	0.36	0.00
	Ag	2.33	1.86	0.36	0.00
	Pt	2.09	2.66	0.25	0.00
	Au	2.38	1.08	0.23	0.00
(5, 5)	Sc	2.02	7.01	0.70	0.00
	Ti	1.98	6.59	0.55	1.39
	V	1.96	5.92	0.42	2.54
	Cr	1.88	4.13	0.55	2.05
	Mn	1.85	4.32	0.27	0.00
	Fe	1.84	5.59	0.28	0.00
	Co	1.87	5.53	0.20	1.41
	Ni	1.86	4.67	0.19	1.11
	Cu	1.92	3.33	0.32	0.00
	Zn	1.93	1.71	0.45	0.00
	Pd	2.19	2.25	0.36	0.00
	Ag	2.33	1.76	0.36	0.00
	Pt	2.12	2.56	0.25	0.00
	Au	2.21	1.14	0.25	0.00