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Chemical Physics Letters, Vol.322, No.6, 447-453, 2000
Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters
The results of ab initio molecular dynamics simulations of the solvation of Al3+ and its hydrolyzation products in water clusters are reported. Al3+ ions in water clusters (6 less than or equal to n less than or equal to 16) form a stable hexa-hydrate Al(H2O)(6)(3+) complex in finite temperature simulations. The deprotonated Al(H2O)(2)(OH)(4)(-) complex evolves into a tetra-coordinated Al(OH)(4)(-) aluminate ion with two water molecules in the second cluster solvation shell. The influence of a strong polarization of the OH bonds in the first solvation shell on the proton transfer mechanism is discussed.