Electronic Response of Nano-sized Cages of ZnO and MgO to Presence of Nitric Oxide

We have performed a comparative theoretical study on the adsorption of nitric oxide (NO) on Zn12O12 and Mg12O12 nanocages in terms of their energetic, geometric, and electronic properties. It has been found that NO adsorption on the MgO nanocage is energetically more favorable than that on the ZnO one. In contrast to the ZnO nanocage, HOMO-LUMO energy gap (E-g) of MgO one is dramatically decreased in the presence of NO molecule so that it is transformed from an intrinsic semiconductor (E-g approximate to 5.00 eV) to a p-type one (E-g approximate to 1.93 eV). We have predicted that electronic and conductance properties of the Mg12O12 nanocage are sensitive toward NO molecule, thus it may be potential candidate in detection of NO molecules.