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Structure and Electronic Properties of a Continuous Random Network Model of an Amorphous Zeolitic Imidazolate Framework (a-ZIF)
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-07-08 00:00:00 , DOI: 10.1021/acs.jpcc.6b06337 Puja Adhikari 1 , Mo Xiong 2 , Neng Li 2 , Xiujian Zhao 2 , Paul Rulis 1 , Wai-Yim Ching 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-07-08 00:00:00 , DOI: 10.1021/acs.jpcc.6b06337 Puja Adhikari 1 , Mo Xiong 2 , Neng Li 2 , Xiujian Zhao 2 , Paul Rulis 1 , Wai-Yim Ching 1
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Zeolitic imidazolate frameworks (ZIFs) are a rapidly emerging class of versatile porous material with many potential applications. Here, we report the construction of an amorphous ZIF (a-ZIF) model from a near-perfect continuous random network model of a-SiO2. The radial distribution function is in good agreement with measurements for amorphous aTZIF-4 but with notable fine differences. The electronic structure and properties of the a-ZIF model are critically compared with those of three crystalline ZIF phases, ZIF-4, ZIF-zni, and ZIF-8, using density functional theory methods. We confirm the retention of the metal tetrahedral bonding coordination in a-ZIF and the nearly identical short-range ordering found in crystalline ZIFs. The considerable Zn–N bond strength plays a key role in retaining the tetrahedrally bonded network structure. The calculated optical properties of a-ZIF show a complex absorption spectrum with an ultralow refractive index n of 1.327 and a plasmon frequency of 15.810 eV.
中文翻译：
非晶态咪唑酸盐骨架（a-ZIF）的连续随机网络模型的结构和电子性质
沸石咪唑酸酯骨架（ZIF）是一类新兴的多功能多孔材料，具有许多潜在的应用前景。在这里，我们从a-SiO 2的近乎完美的连续随机网络模型报告了非晶ZIF（a-ZIF）模型的构建。径向分布函数与无定形a T的测量非常吻合ZIF-4，但有明显的细微差别。使用密度泛函理论方法，将a-ZIF模型的电子结构和性质与三个ZIF-4，ZIF-zni和ZIF-8晶体相进行了严格比较。我们确认在a-ZIF中保留了金属四面体键配位，并且在晶体ZIF中发现了几乎相同的短程有序。相当大的Zn-N键强度在保持四面体键合网络结构中起着关键作用。计算出的a-ZIF光学特性显示出具有1.327的超低折射率n和15.810 eV的等离激元频率的复杂吸收光谱。
更新日期：2016-07-08
中文翻译：
非晶态咪唑酸盐骨架（a-ZIF）的连续随机网络模型的结构和电子性质
沸石咪唑酸酯骨架（ZIF）是一类新兴的多功能多孔材料，具有许多潜在的应用前景。在这里，我们从a-SiO 2的近乎完美的连续随机网络模型报告了非晶ZIF（a-ZIF）模型的构建。径向分布函数与无定形a T的测量非常吻合ZIF-4，但有明显的细微差别。使用密度泛函理论方法，将a-ZIF模型的电子结构和性质与三个ZIF-4，ZIF-zni和ZIF-8晶体相进行了严格比较。我们确认在a-ZIF中保留了金属四面体键配位，并且在晶体ZIF中发现了几乎相同的短程有序。相当大的Zn-N键强度在保持四面体键合网络结构中起着关键作用。计算出的a-ZIF光学特性显示出具有1.327的超低折射率n和15.810 eV的等离激元频率的复杂吸收光谱。
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