Selective detection of F-2 in the presence of CO, N-2, O-2, and H-2 molecules using a ZnO nanocluster

摘要

Using density functional theory calculations, the electronic response of a ZnO nanocluster was investigated toward CO, N-2, H-2, O-2, and F-2 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 F-2 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.