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Issue 42, 2016
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A general forcefield for accurate phonon properties of metal–organic frameworks

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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.

Graphical abstract: A general forcefield for accurate phonon properties of metal–organic frameworks

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Publication details

The article was received on 22 Jul 2016, accepted on 30 Sep 2016 and first published on 30 Sep 2016


Article type: Paper
DOI: 10.1039/C6CP05106E
Citation: Phys. Chem. Chem. Phys., 2016,18, 29316-29329
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    A general forcefield for accurate phonon properties of metal–organic frameworks

    J. K. Bristow, J. M. Skelton, K. L. Svane, A. Walsh and J. D. Gale, Phys. Chem. Chem. Phys., 2016, 18, 29316
    DOI: 10.1039/C6CP05106E

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