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Issue 2, 2015
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Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni

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Abstract

We use ab initio density functional theory (DFT) to elucidate the mechanical properties of two topologically distinct zeolitic imidazolate framework (ZIF) materials: ZIF-4 and ZIF-zni, both of which have the same chemical composition of Zn(Im)2 [Im = C3H3N2] and are constructed from an identical Zn—Im—Zn basic building block. The CRYSTAL code was used to compute the single-crystal elastic constants Cij of the (orthorhombic) ZIF-4 and (tetragonal) ZIF-zni structures at the PBE level of theory. Through tensorial analysis of the Cij, we reveal the three-dimensional representation surfaces of the Young's modulus, shear modulus, Poisson's ratio and linear compressibility, which enable us to describe the detailed elasticity behaviour and to pinpoint basic crystal structure–property correlations. Notably, we discover that ZIF-4 can potentially exhibit a negative Poisson's ratio, thereby representing the first example of an ‘auxetic-ZIF’ to be identified to date. Furthermore, we show that our DFT predictions are consistent with recently reported experimental measurements of the Young's and bulk moduli of such complex ZIF structures.

Graphical abstract: Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni

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Supplementary files

Article information


Submitted
28 Jul 2014
Accepted
28 Aug 2014
First published
28 Aug 2014

CrystEngComm, 2015,17, 375-382
Article type
Paper
Author version available

Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni

J. Tan, B. Civalleri, A. Erba and E. Albanese, CrystEngComm, 2015, 17, 375
DOI: 10.1039/C4CE01564A

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