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Updated: Mar 13, 2026
A Technical Guide for Performing Spectroscopic Measurements on Metal-Organic Frameworks
Published on: April 28, 2023
A general forcefield for accurate phonon properties of metal-organic frameworks
Jessica K Bristow1, Jonathan M Skelton1, Katrine L Svane1
1Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK.
Abstract:
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are calculated using the quasi-harmonic approximation to account for anharmonic behaviour due to thermal expansion. Comparison to density functional theory calculations of properties such as Grüneisen parameters, bulk moduli and thermal expansion supports the accuracy of the derived forcefield model. Material properties are also reported in a full analysis of the lattice dynamics of an initial subset of structures including: MOF-5, IRMOF-10, UiO-66, UiO-67, NOTT-300, MIL-125, MOF-74 and MOF-650.
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