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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (24): 2947-2954. 上一篇    下一篇

研究论文

含水Mg3Al-LDH-Cl的电子结构与成键特征

曹根庭1, 胥倩2, 倪哲明*,3   

  1. (1浙江海洋学院海洋科学与技术学院 舟山 316004)
    (2杭州师范大学有机硅化学及材料技术教育部重点实验室 杭州 310012)
    (3浙江工业大学化学工程与材料科学学院 杭州 310014)
  • 投稿日期:2010-12-14 修回日期:2011-07-08 发布日期:2011-08-26
  • 通讯作者: 倪哲明 E-mail:jchx@zjut.edu.cn

Electronic Structure and Bond Character for Mg3Al-LDH-Cl Containing Interlayer Water

Cao Gengting1; Xu Qian2; Ni Zheming*,3   

  1. (1 Marine Science and Technology College of Zhejiang Ocean University, Zhoushan 316004) (2 Key Lab of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou 310012) (3 College of Engineering, Zhejiang University of Technology, Hangzhou 310014)
  • Received:2010-12-14 Revised:2011-07-08 Published:2011-08-26

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建立了Mg3Al-LDH-Cl-nH2O (n＝0～2)双层周期性计算模型. 选用密度泛函理论-赝势平面波法CASTEP, 从原子轨道布居、Mulliken电荷布居、态密度(DOS)等方面, 计算研究了含层间水情况下体系的电子结构及成键特征, 并探求了层间水分子含量及水分子的电子屏蔽效应对Mg3Al-LDH-Cl-nH2O材料电子结构的影响. 结果表明体系层板上 M—O同时具有共价键与离子键两种特征, 主客体之间以静电作用为主, 而层间客体之间的相互作用以氢键作用为主. 层间H2O的电子屏蔽作用主要表现为对层间阴离子的影响以及对层板上二价金属阳离子的影响. 主体层板的电价成分和层间域的共价成分均随着水分子数目的增加而增加.

关键词: 层状双金属氢氧化物, 电子结构, 成键特征, 密度泛函理论

A periodical model of Mg3Al-LDH-Cl-nH2O (n＝0～2) has been proposed. The electronic structure, bond character and electron screening effects of interlayer H2O have been investigated by analyzing the atomic orbital populations, Mulliken charge population, Mulliken bonding population and density of state (DOS) using CASTEP (GGA/PBE) method. The results showed that both electrovalent bonds and covalent bonds have formed in host layer. The main part of interaction between host layer and interlayer guest was electrostatic interaction. While hydrogen bonding interaction dominated the interaction between guest anions and guest water molecules. The electron screening effects of interlayer H2O have an important influence on interlayer anions and layer bivalent metal ions. Electrovalent parts of host layer and covalent parts of interlayer increased with the number of interlayer water molecule.

Key words: layered double hydroxides, electronic structure, bond character, density functional theory

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