Ab initio study of the NO2 and SO2 adsorption on Al12N12 nano-cage sensitized with gallium and magnesium

作者：Soltani Alireza^*; Raz Shima Ghafouri; Taghartapeh Mohammad Ramezani; Moradi Ali Varasteh; Mehrabian Ramin Zafar

来源：Computational Materials Science, 2013, 79: 795-803.

DOI：10.1016/j.commatsci.2013.07.011

• First principles
• Al12N12
• Doping
• Chemisorption
• Chemical sensor

The chemisorption of various gases, i.e., NO2 and SO2 gases, upon the outer sidewalls of the pure, Ga-, and Mg-doped Al12N12 have been investigated via first-principles calculations. The estimated adsorption energies corresponding to the most stable configurations of NO2 and SO2 on Al12N12 are equal to -1.28 and -2.77 eV, respectively. Our theoretical investigation demonstrates that the presence of SO2 and NO2 on the Ga- and Mg-doped Al12N12 lead to significant changes in the structural and electronic properties of the Al12N12. Our calculations show that the interactions of gas molecules on the surface of Ga- and Mg-doped Al12N12 reveal significant charges transfer from nano-cage to the NO2 and SO2 attributed to chemical adsorptions of these molecules. Besides, the Mg-doped Al12N12 cluster has high sensitivity to the presence of SO2 and NO2 molecules.