• DOI:10.1007/s00894-014-2439-6
• Corpus ID: 26745531

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

@article{Rastegar2014TheoreticalIO,
  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},
  year={2014},
  volume={20},
  pages={1-6}
}

• Somayeh F. Rastegar, N. Hadipour, H. Soleymanabadi
• Published 9 September 2014
• Chemistry
• 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 was shown that the electrical conductance of the AlN sheet may be increased after the SO2 adsorption, being somewhat insensitive to the O3 adsorption. Thus, the AlN sheet may selectively detect SO2 molecules in the presence of O3 molecules.