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

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.