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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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