Toxicants in cigarette smoke adsorbed on red phosphorene nanosheet: A first-principles insight

Abstract

Initially, the geometric and electronic features of red phosphorene nanosheet (P-NS) are examined using the SIESTA package. The energy gap, density of states (DOS) spectrum, and electron density are estimated for the isolated red P-NS, and toxic cigarette vapors acrolein, acrylamide, and nicotine adsorbed red P-NS. In addition, the surface assimilating attributes like Bader charge transfer, energy gap variation, and adsorption energy is computed for the toxic cigarette vapors adsorbed red P-NS. The modification of these significant parameters upon the surface assimilation of the toxic cigarette vapors on red P-NS is clearly scrutinized in atomic levels in order to enunciate the chemo-sensing behavior of red P-NS towards the toxic cigarette vapors like acrolein, acrylamide, and nicotine (which are widely released into the atmosphere through tobacco smoke and cigarette).