Electric field-induced modulation of VX nerve agent binding on h-BN nanotubes: a computational perspective

The interaction of toxic nerve agent VX with BN nanotube and nanocage is investigated in the presence of static electric field along perpendicular direction utilizing density functional theory (DFT). Accordingly, a static electric field (SEF) of strength 0.010 a.u and 0.020 a.u is passed along + Y and - Y axis and the effect on adsorption is analyzed. Upon interaction with VX, it was observed that the application of SEF in the + Y direction led to an increase interaction distance, whereas -Y SEF resulted in a decreased interaction distance between the nanotube and target gas. Among the observed complexations + Y SEF enhanced the sensing property of the nanotube by decreasing its E_ads and increasing its electronic responses. Moreover, the study also confirms that BN nanotube in + Y SEF has a short recovery time of 0.37 s in average and hence can perform as an effective sensor for the detection of VX.

The optimizations of the structures are performed out using B3LYP-D3 functional in conjunction with 6-31 +  + G(d,p) standard basis set. With the help of QTAIM analysis, parameters namely Laplacian ( $$ ), energy density value (H(r)), bond energy (E_BE), and electron density ρ(r) are obtained. All the optimizations are carried out using the Gaussian 09 and visualized using gauss view and multiwfn software packages.