Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters

被引：62
|
作者：
Lubin, MI [1 ]
Bylaska, EJ
Weare, JH
机构：
[1] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA
[2] Pacific NW Lab, Environm Mol Sci Lab, Richland, WA 99352 USA
来源：
CHEMICAL PHYSICS LETTERS | 2000年 / 322卷 / 06期
关键词：
D O I：
10.1016/S0009-2614(00)00434-6
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The results of ab initio molecular dynamics simulations of the solvation of Al3+ and its hydrolyzation products in water clusters are reported. Al3+ ions in water clusters (6 less than or equal to n less than or equal to 16) form a stable hexa-hydrate Al(H2O)(6)(3+) complex in finite temperature simulations. The deprotonated Al(H2O)(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. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：447 / 453
页数：7
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