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

Abstract

We performed ab initio calculations of the elastic constants of five flexible metal-organic frameworks: MIL-53(Al), MIL-53(Ga), MIL-47 and the square and lozenge structures of DMOF-1. Tensorial analysis of the elastic constants reveal 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 with the case of non-flexible MOFs such as MOF-5 and ZIF-8. In addition, we show that flexible MOFs can display extremely large negative linear compressibility (NLC). 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.

Cited by in corpus (21)

• ELATE: An open-source online application for analysis and visualization of elastic tensors
• Hybrid improper ferroelectricity in a Multiferroic and Magnetoelectric hybrid organic-inorganic perosvkite
• Negative Linear Compressibility
• Computational characterization and prediction of metal-organic framework properties
• Negative Poisson's Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides
• Defects in metal-organic frameworks: a compromise between adsorption and stability?
• MechElastic: A Python Library for Analysis of Mechanical and Elastic Properties of Bulk and 2D Materials
• ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
• Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs
• Detecting Molecular Rotational Dynamics Complementing the Low-Frequency Terahertz Vibrations in a Zirconium-Based Metal-Organic Framework
• Columnar Shifts as Symmetry-Breaking Degrees of Freedom in Molecular Perovskites
• Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations
• Structural, elastic, thermal, and electronic response of small-molecule-loaded metal organic framework materials
• Recent advances in the computational chemistry of soft porous crystals
• Origins of anisotropic thermal expansion in flexible materials
• Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)
• Anomalous thermal expansion and chiral phonons in BiB${}_3$O${}_6$
• Novel Porous Polymorphs of Zinc Cyanide with Rich Thermal and Mechanical Behavior
• Magnetic structure and dynamics of a strongly one-dimensional cobalt${}^{II}$ metal-organic framework
• Elastic heterogeneity governs asymmetric adsorption-desorption in a soft porous crystal
• Combining Brillouin spectroscopy and machine learned interatomic potentials to probe mechanical properties of metal organic frameworks