Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 79, Issue -, Pages 795-803Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2013.07.011
Keywords
First principles; Al12N12; Doping; Chemisorption; Chemical sensor
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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. (c) 2013 Elsevier B.V. All rights reserved.
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