DFT Investigation C16Be8O8 nano–cage as selective nano–sensor for CO and NO gases

The molecular structure and properties of the C16Be8O8 nano–cage were analyzed, using DFT performed atB3LYP level of theory and 6–31G (d) as a basis set.More changes in the electrical conductivity of the cluster occurred,in effect of CO adsorption. C16Be8O8 nano–cluster could be potentially used as a selective nano–sensor for CO and NOmolecules.The electrical conductivity of the cluster,arising from HOMO/LUMO energy gap, was more sensitive to COgaseous molecule rather than NO one, indicating that the heterogeneous C16Be8O8 nano–cage may be potential nano–sensor for CO and NO molecule. These findings were specified by analyzing the characteristics in the electron densityof states.

کلیدواژه ها:

DFT ، selective ، sensitive ، nano–sensor