Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft are Soft Porous Crystals? - Laboratoire d'électrochimie, chimie des interfaces et modélisation pour l'énergie Accéder directement au contenu
Article Dans Une Revue Physical Review Letters Année : 2012

Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft are Soft Porous Crystals?

Résumé

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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Dates et versions

hal-02310172 , version 1 (05-08-2021)

Identifiants

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Aurélie Ortiz, Anne Boutin, Alain Fuchs, François-Xavier Coudert. Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft are Soft Porous Crystals?. Physical Review Letters, 2012, 109, pp.195502. ⟨10.1103/PhysRevLett.109.195502⟩. ⟨hal-02310172⟩
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