Investigation on probing explosive nitroaromatic compound vapors using graphyne nanosheet: a first-principle study

We studied the geometric stability of pristine graphyne nanosheet (Gpn-NS) and electronic properties for the possible use of graphyne sheet for the chemical sensor. The center of attention of the work is to probe the nitroaromatic compounds (NACs) at the earlier stage of chemical explosion using Gpn-nanosheet material. The geometric stability of pristine Gpn base material is entrenched with the formation energy and also verified with phonon band structure. The interaction of different NACs such as hexanitrostilbene, M-dinitrobenzene, picric acid, and 2,4,6-trinitrotoluene on Gpn material is studied in connection with the Bader charge transfer, average energy gap changes, adsorption energy, and band gap. Moreover, the adsorption energy of NACs on Gpn-NS varies in the order of -0.178 to -0.627eV. The outcomes of the suggested work infer that Gpn-NS can be used to probe the NAC vapors.