Selective detection of toxic cyanogen gas in the presence of O₂, and H₂O molecules using a AlN nanocluster

چکیده مقاله

The interaction of cyanogen molecule with Al₁₂N₁₂ nanocage has been studied using density functional theory (DFT) at CAM-B3LYP/6-31+G(d) level. Geometric, electronic structure and natural bond orbitals (NBO) analysis display that adsorption of cyanogen onto exterior surface of Al₁₂N₁₂ is physisorption with adsorption energy (E_ads) equal to −55.36 kJ/mol. UV–vis study shows a high intensity peak in 388.9 nm due to interaction of gas with nanocage. It is expected that Al₁₂N₁₂ will be used in designing novel materials for potential applications to detect toxic cyanogen molecule. © 2016 Elsevier B.V.