Metal–organic frameworks with wine-rack motif: What determines their flexibility and elastic properties?

Abstract : We present here a framework for the analysis of the full tensors of second-order elastic constants of metal-organic frameworks, which can be obtained by ab initio calculations. We describe the various mechanical properties one can derive from such tensors: directional Young's modulus, shear modulus, Poisson ratio, and linear compressibility. We then apply this methodology to four different metal-organic frameworks displaying a wine-rack structure: MIL-53(Al), MIL-47, MIL-122(In), and MIL-140A. From these results, we shed some light into the link between mechanical properties, geometric shape, and compliance of the framework of these porous solids. We conclude by proposing a simple criterion to assess the framework compliance, based on the lowest eigenvalue of its second-order elastic tensor.
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Aurélie U. Ortiz, Anne Boutin, Alain H. Fuchs, François-Xavier Coudert. Metal–organic frameworks with wine-rack motif: What determines their flexibility and elastic properties?. Journal of Chemical Physics, American Institute of Physics, 2013, 138 (17), pp.174703. ⟨10.1063/1.4802770⟩. ⟨hal-02116910⟩

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