Structural, electronic, and dielectric properties of a large random network model of amorphous zeolitic imidazolate frameworks and its analogues
Hailong Wang
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, China
Search for more papers by this authorCorresponding Author
Neng Li
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, China
Correspondence
Neng Li, State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, China.
Email: [email protected]
and
Wai-Yim Ching, Department of Physics and Astronomy, University of Missouri – Kansas City, Kansas City, MO.
Email: [email protected]
Search for more papers by this authorZhongbo Hu
School of Information and Mathematics, Yangtze University, Jingzhou, Hubei, China
Search for more papers by this authorThomas D. Bennett
Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, UK
Search for more papers by this authorXiujian Zhao
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, China
Search for more papers by this authorCorresponding Author
Wai-Yim Ching
Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, Missouri
Correspondence
Neng Li, State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, China.
Email: [email protected]
and
Wai-Yim Ching, Department of Physics and Astronomy, University of Missouri – Kansas City, Kansas City, MO.
Email: [email protected]
Search for more papers by this authorHailong Wang
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, China
Search for more papers by this authorCorresponding Author
Neng Li
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, China
Correspondence
Neng Li, State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, China.
Email: [email protected]
and
Wai-Yim Ching, Department of Physics and Astronomy, University of Missouri – Kansas City, Kansas City, MO.
Email: [email protected]
Search for more papers by this authorZhongbo Hu
School of Information and Mathematics, Yangtze University, Jingzhou, Hubei, China
Search for more papers by this authorThomas D. Bennett
Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, UK
Search for more papers by this authorXiujian Zhao
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, China
Search for more papers by this authorCorresponding Author
Wai-Yim Ching
Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, Missouri
Correspondence
Neng Li, State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, China.
Email: [email protected]
and
Wai-Yim Ching, Department of Physics and Astronomy, University of Missouri – Kansas City, Kansas City, MO.
Email: [email protected]
Search for more papers by this authorAbstract
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.
CONFLICT OF INTEREST
The authors declare no conflict of interest.
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