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. 2012 Nov 9;109(19):195502.
doi: 10.1103/PhysRevLett.109.195502. Epub 2012 Nov 7.

Anisotropic elastic properties of flexible metal-organic frameworks: how soft are soft porous crystals?

Aurélie U Ortiz  1 , Anne Boutin, Alain H Fuchs, François-Xavier Coudert
Affiliations

Anisotropic elastic properties of flexible metal-organic frameworks: how soft are soft porous crystals?

Aurélie U Ortiz et al. Phys Rev Lett. .

Abstract

We performed ab initio calculations of the elastic constants of five flexible metal-organic frameworks (MOFs): MIL-53(Al), MIL-53(Ga), MIL-47, and the square and lozenge structures of DMOF-1. Tensorial analysis of the elastic constants reveals a highly anisotropic elastic behavior, some deformation directions exhibiting very low Young's modulus and shear modulus. This anisotropy can reach a 400:1 ratio between the most rigid and weakest directions, in stark contrast to the case of nonflexible MOFs such as MOF-5 and ZIF-8. In addition, we show that flexible MOFs can display extremely large negative linear compressibility. These results uncover the microscopic roots of stimuli-induced structural transitions in flexible MOFs, by linking the local elastic behavior of the material and its multistability.

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