physisorption of toxic cyanogen gas onto exterior surface of pristine Al12N12 nanocluster: A theoretical study
کد مقاله : 1063-PHYSCHEM20
1محمد سلیمان نژاد، 2سعیده کمالی نهاد *، 3احسان شاکرزاده
1عضو هیئت علمی
2دانشجوی دکتری
3هیئت علمی/دانشگاه شهید چمران
چکیده مقاله:
In this research, the interaction of cyanogen molecule with pristine Al12N12 nanocluster is studied to understand the electronic properties of the designated adsorption complexes. To this end, the cyanogen adsorption over Al12N12 in the gas phase is investigated using density functional theory (DFT) at the CAM-B3LYP/6-31+G(d) level of theory. Geometry and electronic structures of the fragments and their interacting systems are studied, and then natural bond orbitals (NBO) analysis is applied to interpret the perturbation caused by molecular adsorption. Our results confirm a physical adsorption between cyanogen molecule and exterior surface of pristine Al12N12 with adsorption energy (Eads) equal to -55.36 kJ/mol. It is expected that Al12N12 will be used in designing novel materials for potential applications to detect toxic cyanogen molecule.
کلیدواژه ها:
Sensing of cyanogen; pristine Al12N12; Density of state; DFT.
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