Interaction studies of nitrotoluene and toluidine molecules on novel square-octagon arsenene nanotubes based on DFT method

Abstract The harmful nature of the odorous pollutants – ortho-nitrotoluene and ortho-toluidine prompted us to consider them as chief molecules of the ongoing study. The density functional theory (DFT) approach is used to scrutinise in identifying the ability of the two-dimensional nanomaterial - square-octagon allotrope of arsenic (s/o-As) with respect to the molecules. The structural strength of the fundamental s/o-As nanotube is asserted with the assistance of formation energy and the electronic impressions of the fundamental and chief molecules adsorbed s/o-As nanotube are computed and compared. The energy gap and electron difference density (EDD) of the fundamental s/o-As nanotube are perceived to be modified upon the adsorption of the chief molecules at three distinct regions – inner, octa-vacancy, and tetra-vacancy. Besides, the reckoned surface adsorption fingerprints of the chief molecules on the fundamental nanotube like noble Bader charge transfer, potent physisorption & supreme average band gap changes illuminate the strong applicability of square-octagon arsenene nanotube as a building block in designing a chemiresistive sensor to identify the pollutants – ortho-nitrotoluene and ortho-toluidine.