摘要
有八个水分子的不同的碱金属离子和有水分子的不同数字的钾离子的水和结构性质用混合密度被学习功能的理论， B3LYP，与 6-311G，基础设定。水和结构为离子被发现的碱金属在最深处的水和壳从结构优化和水分子的最佳数字被获得。离子隧道选择的一些有用信息被介绍。[从作者抽象]
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.
关键词
碱金属
离子通道选择性
细胞膜
钾离子
the power-law exponents, precipitation, durative, abrupt precipitation change
