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+ i ons 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 sim ulations. The deprotonated Al(H2O)(2)(OH)(4)(-) complex evolves into a tetr a-coordinated Al(OH)(4)(-) aluminate ion with two water molecules in the se cond 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. (C) 2000 Elsevier Science B.V. All rights reserved.