Structural,electronic, and dielectric properties of a large random network model of amorphous zeolitic imidazolate frameworks and its analogues |
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| Authors: | Hailong Wang Neng Li Zhongbo Hu Thomas D. Bennett Xiujian Zhao Wai-Yim Ching |
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| Affiliation: | 1. State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, China;2. School of Information and Mathematics, Yangtze University, Jingzhou, Hubei, China;3. Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, UK;4. Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, Missouri |
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| Abstract: | The amorphous zeolitic imidazolate frameworks (a-ZIFs) models and its analogues (with 918 or 810 atoms, respectively) are constructed based on a larger continuous random network (CRN) model of amorphous SiO2 (a-SiO2) model. The atomic, electronic, and dielectric properties of these structures, which possess different metal nodes and organic linkers, are investigated by well-defined density functional theory (DFT) calculations. The results suggest that all a-ZIFs have ultra-low dielectric constants and a large energy loss function (ELF), which suggests that they may be good candidates for electromagnetic absorptive materials. Most important, these a-ZIFs models offer a base-line model for other amorphous ZIFs for further research on models containing vacancies, defects, doping or under high pressure or high temperature. |
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| Keywords: | amorphous density functional theory dielectric properties electronic properties zeolitic imidazolate frameworks |
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