Structural, energetic and electrical properties of boron nitride nanotubes interacting with DMMP chemical agent

The adsorption of DMMP as an intoxicating chemical warfare agent onto the boron nitride nanotube has been investigated by using density functional theory calculations. Several active sites were considered for both interacting systems and full structural optimization was performed to accurately find the energetically favorable state. It is found that DMMP molecule prefers to be adsorbed strongly on the top site above the B atom of a (5, 0) BNNT with a binding energy of about −103.24 kJ mol−1 and an O-B binding distance of 1.641 Å. We have performed a comparative investigation of BNNTs with different diameters and the results indicate that the DMMP adsorption ability for the side wall of the tubes significantly decreases for higher diameters BNNTs. Furthermore, the adsorption properties of DMMP molecule onto the BNNT have been investigated using the ab initio MD simulation at room temperature. Our result showed that BNNTs facilitates the DMMP detection at ambient conditions for practical applications.