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 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.
authors.affiliation: Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK.
authors.forename: Jessica K
authors.initials: JK
authors.lastname: Bristow
authors.affiliation: Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK.
authors.forename: Jonathan M
authors.initials: JM
authors.lastname: Skelton
authors.affiliation: Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK.
authors.forename: Katrine L
authors.initials: KL
authors.lastname: Svane
authors.affiliation: Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK and Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK. a.walsh@imperial.ac.uk.
authors.forename: Aron
authors.identifier: http://orcid.org/0000-0001-5460-7033
authors.initials: A
authors.lastname: Walsh
authors.affiliation: Curtin Institute for Computation, Department of Chemistry, Curtin University, PO Box U1987, Perth, WA 6845, Australia. j.gale@curtin.edu.au.
authors.forename: Julian D
authors.initials: JD
authors.lastname: Gale