Skip to Main content Skip to Navigation
Journal articles

Mechanism of Breathing Transitions in Metal–Organic Frameworks

Abstract : We present a multiscale physical mechanism and a stochastic model of breathing transitions, which represent adsorption-induced structural transformations between large-pore and narrow-pore conformations in bistable metal–organic frameworks, such as MIL-53. We show that due to interplay between host framework elasticity and guest molecule adsorption, these transformations on the level of the crystal occur via layer-by-layer shear. We construct a simple Hamiltonian that describes the physics of host–host and host–guest interactions and show that a respective Monte Carlo simulation model qualitatively reproduces the experimentally observed features of breathing transitions.
Complete list of metadatas

Cited literature [23 references]  Display  Hide  Download
Contributor : François-Xavier Coudert <>
Submitted on : Sunday, April 28, 2019 - 3:28:28 PM
Last modification on : Thursday, December 10, 2020 - 12:37:58 PM


Files produced by the author(s)



Carles Triguero, François-Xavier Coudert, Anne Boutin, Alain Fuchs, Alexander Neimark. Mechanism of Breathing Transitions in Metal–Organic Frameworks. Journal of Physical Chemistry Letters, American Chemical Society, 2011, 2 (16), pp.2033-2037. ⟨10.1021/jz2008769⟩. ⟨hal-02113294⟩



Record views


Files downloads