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Selective detection of F2 in the presence of CO, N2, O2, and H2 molecules using a ZnO nanocluster

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Abstract

Using density functional theory calculations, the electronic response of a ZnO nanocluster was investigated toward CO, N2, H2, O2, and F2 molecules. The change of enthalpy (at 1 atm and 273 K) upon adsorption of these molecules on the cluster was calculated to be about −168.0, −148.4, −16.3, −8.8, and −51.0 kJ/mol, respectively. It was found that this cluster can selectively detect F2 molecule among the mentioned molecules due to a significant decrease in the HOMO–LUMO gap of the cluster. Our results may help direct experimental explorations of new nanostructured materials for sensor applications.

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Authors and Affiliations

  1. Department of Physics, College of Science Islamshahr Branch, Islamic Azad University, Islamshahr, Iran

    Zargham Bagheri

  2. Young Researchers and Elite Club Central Tehran Branch, Islamic Azad University, Tehran, Iran

    Ali Ahmadi Peyghan & Somayeh F. Rastegar

Authors
  1. Ali Ahmadi Peyghan
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  2. Somayeh F. Rastegar
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  3. Zargham Bagheri
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Correspondence to Zargham Bagheri.

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Peyghan, A.A., Rastegar, S.F. & Bagheri, Z. Selective detection of F2 in the presence of CO, N2, O2, and H2 molecules using a ZnO nanocluster. Monatsh Chem 146, 1233–1239 (2015). https://doi.org/10.1007/s00706-014-1378-3

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  • DOI: https://doi.org/10.1007/s00706-014-1378-3

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