The results of ab initio molecular dynamics simulations of the solvation of Al 3+ and its hydrolyzation products in water clusters are reported. Al 3+ ions in water clusters (6⩽ n⩽16) form a stable hexa-hydrate Al(H 2O) 63+ complex in finite temperature simulations. The deprotonated Al(H 2O) 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.
Chemical Physics Letters
- Pub Date:
- June 2000
- Condensed Matter - Soft Condensed Matter;
- Condensed Matter - Materials Science
- 12 pages in Elsevier LaTeX, 5 figures in Postscript, 2 last figures are in color, submitted to Chemical Physics Letters