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Motivated by the recent realization of cluster-assembled nanomaterials as gas sensors, first-principles calculations are carried out to explore the stability and electronic properties of Zn 12 O 12  cluster-assembled nanowires and the adsorption behaviors of environmental gases on the Zn 12 O 12 -based nanowires, including CO, NO, NO 2 , SO 2 , NH 3 , CH 4 , CO 2 , O 2  and H 2 . Our results indicate that the ultrathin Zn 12 O 12  cluster-assembled nanowires are particularly thermodynamic stable at room temperature. The CO, NO, NO 2 , SO 2 , and NH 3  molecules are all chemisorbed on the Zn 12 O 12 -based nanowires with reasonable adsorption energies, but CH 4 , CO 2 , O 2  and H 2  molecules are only physically adsorbed on the nanowire. The electronic properties of the Zn 12 O 12 -based nanowire present dramatic changes after the adsorption of the NO and NO 2  molecules, especially their electric conductivity and magnetic properties, however, the other molecules adsorption hardly change the electric conductivity of the nanowire. Meanwhile, the recovery time of the nanowire sensor at T = 300 K is estimated at 1.5 μs and 16.7 μs for NO and NO 2  molecules, respectively. Furthermore, the sensitivities of NO and NO 2  are much larger than that of the other molecules. Our results thus conclude that the Zn 12 O 12 -based nanowire is a potential candidate for gas sensors with highly sensitivity for NO and NO 2 .

The Zn12O12 cluster-assembled nanowires as a highly sensitive and selective gas sensor for NO and NO2