Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters
Abstract
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.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- June 2000
- DOI:
- arXiv:
- arXiv:cond-mat/9905197
- Bibcode:
- 2000CPL...322..447L
- Keywords:
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- Condensed Matter - Soft Condensed Matter;
- Condensed Matter - Materials Science
- E-Print:
- 12 pages in Elsevier LaTeX, 5 figures in Postscript, 2 last figures are in color, submitted to Chemical Physics Letters