Probing the role of PO stretching mode enhancement in nerve-agent sensors: Simulation of the adsorption of diisopropylfluorophosphate on the model MgO and CaO surfaces

The vibrational properties of adsorbed nerve-agents on metal-oxide surfaces are important for their detection. The present Letter shows that diisopropylfluorophosphate (DFP) is adsorbed on model MgO and CaO surfaces through PO interaction, and the calculated infrared and Raman spectra of the adsorbed complex demonstrates an enhancement of PO stretching mode with respect to that in the free DFP molecule. This important vibrational property could be used to design materials for detecting nerve-agents through surface-enhanced Raman spectroscopy.