摘要
采用密度泛函理论B3LYP方法,在B3LYP/6-31G(d)理论水平上,构建高岭石的层间团簇模型Si6Al6O42H42(层间距为0.844 0和1.000 0nm),并对高岭石层间及其与n(n=1～3)个水分子相互作用的团簇的各种性质进行研究,如优化的几何构型、电子密度、氢键、能量、NBO电荷分布、振动频率等.结果表明,随着水分子个数n(n=1～3)的增加,体系的能量逐渐降低.水分子通过多种类型的氢键插层于高岭石层间,其中水分子间的氢键强度最强,其次是水分子与铝氧层之间形成的氢键,再次是水分子与硅氧层之间的氢键;层间距随着插层分子的增多而增大,但高岭石层间的活性位点依然存在,且位置较插层前没有明显变化.
In this paper,we constructed the kaolinite cluster model Si6Al6O42H42 with 0.844 0 and 1.000 0 nm clay layer spacings,and calculated properties of intercalation of n water molecules（n=1~3） in kaolinite using density functional theory at the B3LYP/6-31G（d） level.The properties include optimal structures,structural parameters,electron densities,hydrogen bonds,interaction energies,NBO charge distributions,vibrational frequencies,and so on.The results show that the interaction energy gradually decreases with the increase of number of water molecules.Simultaneously,water molecules intercalate kaolinite through various types of hydrogen bonds,in which hydrogen bonds forming between water molecules are the strongest,followed by those forming between water and Al—O layer and forming between water and Si—O layer.
出处
《分子科学学报》
CAS
CSCD
北大核心
2013年第2期134-141,共8页
Journal of Molecular Science
基金
国家自然科学基金资助项目(20903063)
山东农业大学博士后基金资助项目(76335)
关键词
水分子
高岭石
插层
铝氧层
硅氧层
water
kaolinite
intercalation
Al—O layer
Si—O layer
