Physisorption of toxic cyanogen gas onto exterior surface of pristine Al12N12 nanocluster: A theoretical study

In this research, the interaction of cyanogen molecule with pristine Al12N12 nanocluster is studied tounderstand the electronic properties of the designated adsorption complexes. To this end, the cyanogen adsorption overAl12N12 in the gas phase is investigated using density functional theory (DFT) at the CAM-B3LYP/6-31+G(d) level oftheory. Geometry and electronic structures of the fragments and their interacting systems are studied, and then naturalbond orbitals (NBO) analysis is applied to interpret the perturbation caused by molecular adsorption. Our resultsconfirm a physical adsorption between cyanogen molecule and exterior surface of pristine Al12N12 with adsorptionenergy (Eads) equal to -55.36 kJ/mol. It is expected that Al12N12 will be used in designing novel materials for potentialapplications to detect toxic cyanogen molecule.

کلیدواژه ها:

Sensing of cyanogen ، pristine Al12N12 ، Density of state ، DFT