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dc.contributor.authorBristow, J.
dc.contributor.authorSkelton, J.
dc.contributor.authorSvane, K.
dc.contributor.authorWalsh, A.
dc.contributor.authorGale, Julian
dc.date.accessioned2017-01-30T13:31:55Z
dc.date.available2017-01-30T13:31:55Z
dc.date.created2016-11-27T19:31:09Z
dc.date.issued2016
dc.identifier.citationBristow, J. and Skelton, J. and Svane, K. and Walsh, A. and Gale, J. 2016. A general forcefield for accurate phonon properties of metal-organic frameworks. Physical Chemistry Chemical Physics. 18 (42): pp. 29316-29329.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/32614
dc.identifier.doi10.1039/c6cp05106e
dc.description.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.

dc.publisherR S C Publications
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/
dc.titleA general forcefield for accurate phonon properties of metal-organic frameworks
dc.typeJournal Article
dcterms.source.volume18
dcterms.source.number42
dcterms.source.startPage29316
dcterms.source.endPage29329
dcterms.source.issn1463-9076
dcterms.source.titlePhysical Chemistry Chemical Physics
curtin.departmentDepartment of Chemistry
curtin.accessStatusOpen access


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