Journal of Nanomaterials

Research Article

Electronic Properties of Boron and Silicon Doped (10, 0) Zigzag Single-Walled Carbon Nanotube upon Gas Molecular Adsorption: A DFT Comparative Study

Table 1

Adsorption energy () per molecule, binding distance (BD) and charge transfer () (positive means charge transfer from molecule to tube) for a considered gas molecules on the specified adsorbent model.


Adsorbents model		H₂	H₂O	O₂	CO	CO₂	NO	NO₂	NH₃	CH₃OH

(10, 0) Pristine carbon nanotube (C-CNT)	(eV)	−0.12	No binding	−0.51	No binding	−0.97	−0.041	−0.78	−0.15	−3.35
	BD ()	2.81		2.32		3.20	3.46	1.93	2.99	1.96
	(e)	0.014		−0.13		0.018	0.009	−0.064	0.033	0.013

(10, 0) Boron doped carbon nanotube (B-CNT)	(eV)	−0.89	−1.19	−8.64	−2.33	−2.20	−7.24	−4.31	−1.72	−1.35
	BD ()	1.83	2.24	1.76	2.03	2.02	1.75	1.96	2.26	2.19
	(e)	0.12	0.16	0.21	0.19	0.18	0.20	0.21	0.16	0.13

(10, 0) Silicon carbide nanotube (Si-CNT)	(eV)	−0.32	−0.45	−36.77	−0.74	−0.63	−0.23	−1.45	−0.24	−3.42
	BD ()	2.05	2.62	1.72	1.93	1.82	2.51	2.01	2.87	1.98
	(e)	0.10	0.11	0.23	0.17	0.12	0.08	0.18	0.09	0.20