Theoretical study of adsorption of tabun on calcium oxide clusters

The nature of adsorption of the nerve-agents on alkali metal-oxide surfaces are important for the detection and disposal of such toxic materials. The present communication demonstrates that the well-known nerve-agent tabun is strongly chemisorbed on the non-hydrated CaO through its PO bond - a feature which could be used for its detection through surface-enhanced Raman spectroscopy. The adsorption of this molecule on the hydrated CaO surface, on the other hand, is weak, and this could facilitate the hydrolysis of such toxic material (for disposal purposes).