Baei, M.T. and Ghasemi, A.S. and Tazikeh Lemeski, E. and Soltani, A. and Gholami, N.
(2016)
BN Nanotube Serving as a Gas Chemical Sensor for N₂O by Parallel Electric Field.
Journal of Cluster Science, 27 (4).
pp. 1081-1096.
Abstract
Density functional theory calculations were performed to understand the electronic properties of C₂₄, B₁₂N₁₂, B₁₂P₁₂, and (6, 0) BNNT interacted with N₂O molecule in the presence and absence of an external electric field using the B3LYP method and 6-31G** basis set. The adsorption of N₂O from O-side on the surface of (6, 0) BNNT has high sensitivity in comparison with B₁₂N₁₂ nano-cage. The adsorption energy of N₂O (O-side) on the sidewalls of B₁₂N₁₂ and BNNT in the presence of an electric field are −21.01 and −15.48 kJ mol⁻¹, respectively. Our results suggest that in the presence of an electric field, the B₁₂N₁₂ nano-cage is the more energetically notable upon the N₂O adsorption than (6, 0) BNNT, C₂₄, and B₁₂P₁₂. Whereas, our results indicate that the electronic property of BNNT is more sensitive to N₂O molecule at the presence of an electric field than B₁₂N₁₂ nano-cage. It is anticipated that BNNT could be a favorable gas sensor for the detection of N₂O molecule. © 2016, Springer Science+Business Media New York.
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