Ab initio molecular dynamics simulations of Aluminum solvation

Details Ab initio molecular dynamics simulations of Aluminum solvation Ab initio molecular dynamics simulations of Aluminum solvation

1999-05-13

arxiv.org/abs/cond-mat/9905197v1

Physics

Condensed Matter

Soft Condensed Matter

12 pages in Elsevier LaTeX, 5 figures in Postscript, 2 last figures are in color, submitted to Chemical Physics Letters

Scientific paper

10.1016/S0009-2614(00)00434-6

The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stable complex in the finite temperature cluster simulation of one aluminum ion and 16 waters. The average dipole moment of strongly polarized hydrated water molecules in the first solvation shell of the hexa-hydrate aluminum ion was found to be 5.02 Debye. The deprotonated hexa-hydrate complex evolves into a tetra-coordinated aluminate ion with two water molecules in the second solvation shell forming hydrogen bonds to the hydroxyl groups in agreement with the observed coordination.

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