مشخصات پژوهش

عنوان	Selective detection of toxic cyanogen gas in the presence of O2, andH2O molecules using a AlN nanocluster
نوع پژوهش	مقاله چاپ‌شده
کلیدواژه‌ها	Sensing of cyanogen Pristine Al12N12 UV–vis spectrum Density of state DFT
چکیده	The interaction of cyanogen molecule with Al12N12nanocage 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 Al12N12is physisorption with adsorption energy (Eads) equal to −55.36kJ/mol. UV–vis study shows a high intensity peak in 388.9nm due to interaction of gas with nanocage. It is expected that Al12N12will be used in designing novel materials for potential applications to detect toxic cyanogen molecule.
پژوهشگران	احسان شاکرزاده (نفر سوم)، سعیده کمالی نهاد (نفر دوم)، محمد سلیمان نژاد (نفر اول)