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Abstract: First-principles calculations based on density functional theory (DFT) method are used to investigate the adsorption properties of OCN− on H-capped zigzag and armchair single-walled BN nanotubes (BNNTs). The results indicate that OCN− is strongly bound to the outer surface of zigzag (6,0) BNNTs in comparison with armchair (5,5) BNNT. Binding energy and equilibrium distance corresponding to the most stable configuration are found to be −486.79kJmol−1 and 1.526Å, respectively being typical for the chemisorptions. Energy gap, dipole moment, natural atomic orbital occupancies and global indices for most stable configuration are calculated. Furthermore, the effect of the OCN− adsorption on the geometries and electronic properties of related BNNT is also studied. The calculated density of states (DOS) reveals that there is a significant orbital hybridization between two species in adsorption process being an evidence of strong interaction. Therefore, one can conclude that BNNTs play an important role as suitable sensor. [Copyright &y& Elsevier]

Abstract: The thiocyanate anion (SCN−) adsorption capacity of zigzag single-walled boron nitride nanotubes (SWBNNTs) is studied via first-principles theory. Binding energy corresponding to the most stable configuration of SCN−/BNNT is found to be −148.42kJmol−1, which is typical for the chemisorptions. Our results indicate that both aluminum and gallium doping can significantly enhance the adsorption energy of SCN−/BNNTs complexes. Our electronic results reveal that there is a significant orbital hybridization between two species in adsorption process being an evidence of strong interaction. Thus, we arrive at the prediction that the BNNTs nanocage can be implemented as suitable sensor for practical applications. [Copyright &y& Elsevier]