A general forcefield for accurate phonon properties of metal-organic frameworks

Jessica K. Bristow; Jonathan M. Skelton; Katrine L. Svane; Aron Walsh; Julian D. Gale

doi:10.1039/c6cp05106e

A general forcefield for accurate phonon properties of metal-organic frameworks

Jessica K. Bristow, Jonathan M. Skelton, Katrine L. Svane, Aron Walsh, Julian D. Gale

Department of Physics

Research output: Contribution to journal › Article › peer-review

45 Scopus citations

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.

Original language	English
Pages (from-to)	29316-29329
Number of pages	14
Journal	Physical Chemistry Chemical Physics
Volume	18
Issue number	42
DOIs	https://doi.org/10.1039/c6cp05106e
State	Published - 2016

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title = "A general forcefield for accurate phonon properties of metal-organic frameworks",

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 Gr{\"u}neisen 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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AU - Skelton, Jonathan M.

AU - Svane, Katrine L.

AU - Walsh, Aron

AU - Gale, Julian D.

PY - 2016

Y1 - 2016

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AB - 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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JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

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A general forcefield for accurate phonon properties of metal-organic frameworks

Abstract

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