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Journal of Molecular Modeling

, 20:2439 | Cite as

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

  • Somayeh. F. Rastegar
  • Nasser L. Hadipour
  • Hamed Soleymanabadi
Original Paper

Abstract

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.

Keywords

DFT B3LYP-D B97D Ozone Sulfur dioxide 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  • Somayeh. F. Rastegar
    • 1
  • Nasser L. Hadipour
    • 2
  • Hamed Soleymanabadi
    • 3
  1. 1.Young Researchers and Elite Club, Central Tehran BranchIslamic Azad UniversityTehranIran
  2. 2.Department of ChemistryTarbiat Modares UniversityTehranIran
  3. 3.Central Tehran BranchIslamic Azad UniversityTehranIran

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