| 铜镁铝三元水滑石的姜-泰勒效应 |
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| 引用本文： | 刘娇,姚萍,倪哲明,李远,施炜.铜镁铝三元水滑石的姜-泰勒效应[J].物理化学学报,2011,27(9):2088-2094. |
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| 作者姓名： | 刘娇 姚萍 倪哲明 李远 施炜 |
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| 作者单位： | Laboratory of Advanced Catalytic Materials, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032, P. R. China |
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| 摘 要： | 采用密度泛函理论(DFT),用CASTEP程序模块,对类水滑石(CuxMg3-xAl-LDHs,x=0-3)周期性模型进行几何全优化,通过分析各体系的结构参数、电子排布、氢键、Mulliken电荷布居、结合能,总结出体系中的姜-泰勒效应和结构稳定性规律.结果表明,姜-泰勒效应不仅存在于d轨道未排满的Cu2+中,在p轨道未排满的Mg2+中也可能存在,且未饱和的d、p轨道共同影响着金属离子姜-泰勒畸变的大小.在CuxMg3-xAl-LDHs(x=0-3)中,铝八面体和镁八面体分别以稳定的拉长的八面体形式存在.而随着Cu2+的增加,铜八面体逐渐从压扁的八面体向稳定的拉长的八面体形式转变,体系获得了逐渐增多的姜-泰勒稳定化能.总体上,随着Cu2+的增加,体系中姜-泰勒效应导致的畸变使主客体间的氢键和静电作用力均有减弱趋势,且体系的结合能绝对值逐渐减小,故体系稳定性下降.这有助于从理论上进一步认识含铜水滑石的姜-泰勒效应.
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| 关 键 词： | 水滑石 姜-泰勒效应 密度泛函理论 结合能 Mulliken 布居 |
| 收稿时间： | 2011-05-09 |
| 修稿时间： | 2011-07-15 |
Jahn-Teller Effect of Cu-Mg-Al Layered Double Hydroxides |
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| LIU Jiao,YAO Ping,NI Zhe-Ming,LI Yuan,SHI Wei.Jahn-Teller Effect of Cu-Mg-Al Layered Double Hydroxides[J].Acta Physico-Chimica Sinica,2011,27(9):2088-2094. |
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| Authors: | LIU Jiao YAO Ping NI Zhe-Ming LI Yuan SHI Wei |
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| Institution: | Laboratory of Advanced Catalytic Materials, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032, P. R. China |
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| Abstract: | We propose a periodic interaction model for the layered double hydroxides,CuxMg3-xAl-LDHs(x=0-3).Based on density functional theory,the geometries of CuxMg3-xAl-LDHs(x=0-3) were optimized using the CASTEP program.The Jahn-Teller effect and the stability were investigated by analyzing the geometric parameters,electronic arrangement,hydrogen-bonding,charge populations,and binding energies.The results show that the Jahn-Teller effect exists in the unfilled Cu2+ d orbital and also exists in the unfilled Mg2+ p ... |
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| Keywords: | Layered double hydroxide Jahn-Teller effect Density functional theory Binding energy Mulliken population |
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