elham tazikeh - Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran
fatemeh azimi - Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran
fariborz kaveh - Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran
majid monajemi - Department of chemical engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran

Abstract: The opteoelectronical properties of B۱۲N۱۲ nano-cage was investigated in thepresent of some metals by density functional theory (DFT). After the adsorption of atoxic molecule with all complexes, the electronic properties in B۱۱GeN۱۲ nano-cagewere significantly increased. The UV-Vis adsorption and Infrared spectroscopy ofcyanogen chloride over the B۱۱GeN۱۲ have been performed by the time-dependentdensity functional theory (TD-DFT). The increasing of λmax values from the pristineB۱۲N۱۲ to B۱۱GeN۱۲, reveals that B۱۱GeN۱۲ nano-cages can be a suitable structure asoptic sensor for this gas detection. Overall, Because of the crystalline defect, Symmetrydisruption and the changes in the degree of polarization, the semiconductor propertyaffects these nano-cage systems. Finally, the changes of energy of gap (Eg) with asignificant charge transfer from this gas to Ge-doped nano-cage, which lead to changesof conductance of it and render this kind of system sufficient for gas detection.

B۱۲N۱۲ nano-cage, Opteoelectronical Properties, IR and UV-Vis Spectroscopies, TD-DFT Method