DFT Study on the Interaction Properties of V-Series Nerve Agent Molecules on Novel Bismuthene Nanotubes

Abstract

We investigated the electronic properties of bismuthene nanotube (Bi-NT) with chirality of (7, 0) and employed it as a chief component for detection of V-series vapors. The ill-effects caused by the toxic V-series nerve agents are intolerable, so there is a demand to develop a potential sensor to detect the presence of the poisonous V-series nerve agents namely VG, VE, VM, and VX. The structural and the electronic features of the Bi-NT are assessed in order to determine the plausible utilization of the same as a chemo-sensor towards the V-series nerve agents. Moreover, the V-series nerve agents are permitted to interact with the Bi-NT to investigate the alteration happening in the electronic features of the chief component with the help of density of states spectrum and band structure. Further, the surface assimilating parameters are computed for the V-series nerve agents adsorbed Bi-NT in order to further enunciate the credible employment of the Bi-NT as a powerful V-series nerve agent sensor.Graphical Abstract