Ab initio Molecular Dynamics Simulations of Aluminum Ion Solvation in Water Clusters
Authors:
M.I. Lubin, E.J. Bylaska and J.H. Weare
Affilation:
University of California, U.S.A.
Pages:
91 - 94
Keywords:
ab initio, molecular dynamics, atomic level simulations, quantum mechanics, density functional theory
Abstract:
The results of ab initio molecular dynamics simulations of the solvation of Al3+ and its hdrolyzation products in water clusters are reported. Al3+ ions in water clusters (6
