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Density functional theory (DFT) studies were performed to evaluate the ability of the pristine (8,0) and (10,0) BN nanotubes as sensor for cyanogen chloride (CNCl). The adsorption of CNCl reacting with BN nanotubes are studied at B3LYP 6-31G* level of theory. Compared with carbon nanotube, (8,0) BN nanotubes can strongly adsorb the CNCl molecule (about −0.22eV) with −9.31% change in the energy gap...
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