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Crystals 2017, 7(4), 99; doi:10.3390/cryst7040099

Enhanced Framework Rigidity of a Zeolitic Metal-Azolate via Ligand Substitution

1
School of Physical Science and Technology, Xinjiang University, Urumqi 830046, China
2
School of Physics, Huazhong University of Science and Technology, Wuhan 430074, China
3
Department of Physics and Mechanical & Electrical Engineering, Hubei University of Education, Wuhan 430205, China
4
Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China
*
Authors to whom correspondence should be addressed.
Received: 2 March 2017 / Revised: 25 March 2017 / Accepted: 27 March 2017 / Published: 31 March 2017
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Abstract

The elastic properties of a zeolitic metal-azolate framework, Zn(mtz)2 (MAF-7, mtz = 3-methyl-1,2,4-triazolate), have been examined from the view point of the first principles calculations and experiments. Our results demonstrate that the three independent elastic constants of MAF-7 are about 5.0–73.3% higher than those of ZIF-8, though they are isomorphic. The electron-donating effect of the nitrogen atom at the 2-position in mtz- ring dominantly accounts for such a prominent difference. The detailed analysis of the full elastic tensors reveals that the volume moduli, shear moduli, and Poisson’s ratios of MAF-7 are about 3.4% to 20.1%, 3.2% to 20.6%, and −30.3% to 12.3% higher than those of ZIF-8. The underlying structural reasons were discussed to explain the anisotropic difference of those properties. Moreover, the conclusion deduced from first-principle calculations was also been verified by nanoindentation and high-pressure synchrotron X-ray diffraction measurements. View Full-Text
Keywords: zinc-triazolate framework; elastic constants; volume moduli; shear moduli; Poisson’s ratios zinc-triazolate framework; elastic constants; volume moduli; shear moduli; Poisson’s ratios
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Gao, H.; Wei, W.; Dong, L.; Feng, G.; Jiang, X.; Wu, R.; Lin, Z.; Li, W. Enhanced Framework Rigidity of a Zeolitic Metal-Azolate via Ligand Substitution. Crystals 2017, 7, 99.

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