摘要
The hydration structure properties of different alkali metal ions with eight water molecules and potassium ions with different numbers of water molecules are studied using the mixed density functional theory, B3LYP, with 6-3110 basis set. The hydration structures are obtained from structure optimization and the optimum numbers of water molecules in the innermost hydration shell for the alkali metal ions are found. Some useful information about the ion channel selectivity is presented.
The hydration structure properties of different alkali metal ions with eight water molecules and potassium ions with different numbers of water molecules are studied using the mixed density functional theory, B3LYP, with 6-3110 basis set. The hydration structures are obtained from structure optimization and the optimum numbers of water molecules in the innermost hydration shell for the alkali metal ions are found. Some useful information about the ion channel selectivity is presented.
基金
Supported by the National Natural Science Foundation of China under Grant Nos 10647121 and 10775038, the Specialized Research Fund for the Doctoral Programme of Higher Education of China under Grant No 20060080001, the Natural Science Foundation of Hebei Province under Grant Nos C2007000026 and C2005000011, the Foundation of Education Bureau of Hebei Province （2006148）, and the Subsidization for Construction Term of Key Subjects in Universities and Colleges of Hebei Province.
