Physical Review Letters · 2012 · 310 citations · 19 references
Natural SciencesMaterials EngineeringMaterials ScienceComputational Materials ScienceMaterials ChemistryMechanical Behavior Of MaterialsDeformation MechanismsMicrostructure - Property RelationshipsPlastic DeformationSoft Condensed MatterSoft MaterialsStrengthening MechanismsAb Initio CalculationsCompressibilityCompressibility AnalysisElastic ConstantsFramework RigidityMetal-organic FrameworksPorous CrystalsShear Modulus
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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Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations
Natural Sciences, Chemistry, Physics +13
Design and synthesis of an exceptionally stable and highly porous metal-organic framework
Hailian Li, Mohamed Eddaoudi, M. O’Keeffe et al. · Nature · 1999 · 8.4K citations · Full text