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

Research output: Contribution to journalArticle

17 Citations (Scopus)

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 languageEnglish
Pages (from-to)29316-29329
Number of pages14
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number42
DOIs
Publication statusPublished - 2016

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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