Theoretical investigation on the selective detection of SO2 molecule by AlN nanosheets

  title={Theoretical investigation on the selective detection of SO2 molecule by AlN nanosheets},
  author={Somayeh F. Rastegar and Nasser L. Hadipour and Hamed Soleymanabadi},
  journal={Journal of Molecular Modeling},
Theoretical calculations focused on the ability of an AlN nanosheet to detect O3 and SO2 molecules based on the dispersion corrected B3LYP (B3LYP-D) and B97D density functionals. Equilibrium geometries, stabilities, and the electronic properties of O3 and SO2 adsorptions on the surface of an AlN sheet were explored. The adsorption energies were calculated to be about −17.80 and −21.51 kcal mol-1 at B3LYP-D level for O3 and SO2 corresponding to the most stable configurations, respectively. It… 
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