Molecular interaction studies of styrene on single and double-walled square-octagon phosphorene nanotubes – First-principles investigation

Double and single-walled square-octagon allotrope of phosphorus nanotube (s-o PNT) is chosen as primary materials in the study to sense the presence of toxic styrene. The geometric stability of the two primary materials is ensured from the negative cohesive energy. The energy gap observed for the two primary materials are found to increase upon the adsorption of styrene at three distinct sites. Moreover, physisorption type of interaction is witnessed between the target pollutant and primary material, and a valid charge transmission between them is observed using Bader charge transfer and electron difference density. The observation of ample energy gap variation affirms the efficacy of utilising double-walled s-o PNT in sensing styrene hydrocarbon.