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Understanding and Controlling the Dielectric Response of Metal-Organic Frameworks.
ChemPlusChem ( IF 3.0 ) Pub Date : 2018-03-22 , DOI: 10.1002/cplu.201700558
Matthew R Ryder 1 , Lorenzo Donà 2 , Jenny G Vitillo 2 , Bartolomeo Civalleri 2
Affiliation  

Metal-organic framework (MOF) materials have recently been shown to have promising electronic and dielectric properties. This study involves investigating a diverse range of MOFs to rationalise how the different building blocks that form the structure can affect the electronic properties and dielectric response. The analysis, based on quantum mechanical calculations, includes the contribution from the metals involved, the organic linkers and the symmetry and topology of the framework and makes suggestions for future work on low-κ dielectric MOFs. The results confirm that the band gap is primarily due to the electronic levels of the organic linkers and that tuning the band gap can be easily achieved either by linker functionalisation or by increasing the aromaticity. The relevance of simple structure-property relationships for different families of isoreticular MOFs through the use of Hammett sigma constants is also highlighted. It is also shown that the polarisability of the framework can be tuned comparably to the band gap. However, the expected low static dielectric constant is less influenced by the composition of the MOF and can be modified by acting on the crystal structure. Indeed, it is shown that it can be directly linked to the framework porosity.

中文翻译:

了解和控制金属有机骨架的介电响应。

金属有机骨架(MOF)材料最近被证明具有良好的电子和介电性能。这项研究包括调查各种MOF,以合理化形成结构的不同构件如何影响电子性能和介电响应。基于量子力学计算的分析包括所涉及的金属,有机连接基以及框架的对称性和拓扑结构的贡献,并为今后在低κ介电MOF上的工作提供了建议。结果证实,带隙主要是由于有机连接基的电子能级引起的,并且可以通过连接基官能化或通过增加芳香性来容易地实现带隙的调节。还强调了通过使用Hammett sigma常数,不同结构的等网状MOF的简单结构-性质关系的相关性。还显示出可以将框架的极化率与带隙比较地调节。但是,预期的低静态介电常数受MOF组成的影响较小,可以通过作用于晶体结构进行修改。实际上,已表明它可以直接与骨架孔隙率相关。
更新日期:2018-03-22
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