Theoretical investigation of OCN− adsorption onto boron nitride nanotubes

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 −486.79 kJ mol−1 and 1.526 Å, 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.

► Adsorption behavior of OCN− on (6, 0) and (8, 0) BNNTs based on density functional theory. ► OCN− is strongly bound to BNNTs in corresponding configurations. ► The effect of the OCN− adsorption on the geometries and electronic properties of related BNNTs is investigated. ► BNNTs is suggested as superior sensor for OCN− comparing with CNTs.