Acoustic Properties of Metal-Organic Frameworks.
Acoustic Properties of Metal-Organic Frameworks.
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金属有机框架的声学性能
DOI：
10.34133/2021/9850151
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Bu XH
中科院分区：
文献类型：
--
作者：
Li ZG;Li K;Dong LY;Guo TM;Azeem M;Li W;Bu XH
金属有机骨架材料由于其多样的物理性质和相关的功能性在过去的二十年中引起了人们的极大关注。虽然已经取得了许多进展，但MOFs的声学特性很少受到关注。在这里，我们通过第一性原理计算系统地研究了19个原型MOFs的声速和阻抗。我们的研究结果表明，这些MOFs表现出更广泛的声速，更高的各向异性，和更低的声阻抗比他们的无机同行，这归因于他们的结构多样性和各向异性，以及低密度。此外，压电性能，这是密切相关的声学性能，通过密度泛函微扰理论计算3 MOFs，这表明，MOFs可以表现出显着的压电性，由于离子的贡献。我们的工作提供了一个全面的研究的基本声学性质的MOFs，这可能会激发进一步的兴趣，在这个新的令人兴奋的领域。
Metal-organic frameworks (MOFs) have attracted significant attention in the past two decades due to their diverse physical properties and associated functionalities. Although numerous advances have been made, the acoustic properties of MOFs have attracted very little attention. Here, we systematically investigate the acoustic velocities and impedances of 19 prototypical MOFs via first-principle calculations. Our results demonstrate that these MOFs exhibit a wider range of acoustic velocities, higher anisotropy, and lower acoustic impedances than their inorganic counterparts, which are ascribed to their structural diversity and anisotropy, as well as low densities. In addition, the piezoelectric properties, which are intimately related to the acoustic properties, were calculated for 3 MOFs via density functional perturbation theory, which reveals that MOFs can exhibit significant piezoelectricity due to the ionic contribution. Our work provides a comprehensive study of the fundamental acoustic properties of MOFs, which could stimulate further interest in this new exciting field.
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4.6
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