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⩽n⩽16) form a stable hexa-hydrate Al(H2O)63+ 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.