DFT Outlook on Surface Adsorption Properties of Nitrobenzene on Novel Red Tricycle Arsenene Nanoring.

The volatile organic compound, nitrobenzene (NB) is made to interact with the primary material, Red-Tricycle-Arsenene (red-T-As) nanoring at four global minima sites (bridge, hollow, valley and ring-sites) by employing density functional theory method. The structural sturdiness of the primary material is evidenced with the cohesive conformation energy of – 3.462 eV/atom. Furthermore, the electronic fingerprints of the pristine and NB surface-assimilated red-T-As nanoring like the energy-gap based Band-Structure and Projected Density of States (PDOS) spectrum along with electron difference density are reckoned. In addition, the adsorption features of NB on red-T-As nanoring, namely, the Bader charge transfer, binding energy, and average energy gap variation are determined. The ciphered attributes articulate the utility of red-tricycle-arsenene nanoring as an efficient chemi-resistor to detect nitrobenzene. [ABSTRACT FROM AUTHOR]