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Hydration of sodium in water clusters, Na (H₂O) ₍, 18, is investigated using nonlocal pseudopotentials and local-spin-density functional theory, with exchange-correlation gradient corrections. Addition of water molecules to an Na atom results in a successive decrease in the ionization potential, with a marked reduced variation for n>4. This reflects the formation of a molecular shell about the Na for n4, accompanied by expulsion of the metal valence electron from the hydration cavity and its delocalization in a ``surface Rydberg-like state. ''
Barnett et al. (Mon,) studied this question.