TY - JOUR
T1 - A general forcefield for accurate phonon properties of metal-organic frameworks
AU - Bristow, Jessica K.
AU - Skelton, Jonathan M.
AU - Svane, Katrine L.
AU - Walsh, Aron
AU - Gale, Julian D.
N1 - Funding Information:
J. K. B. is funded by the EPSRC (Grant no. EP/G03768X/1). J. D. G. thanks the Australian Research Council for funding under the Discovery Programme, as well as the Pawsey Supercomputing Centre and NCI for the provision of computing resources. A. W. acknowledges support from the Royal Society University Research Fellowship scheme. K. L. S. is funded under ERC Starting Grant 277757 and J. M. S. is funded under EPSRC Grant no. EP/K004956/1. The work benefited from the high performance computing facility, Balena, at the University of Bath, and access to the ARCHER supercomputer through membership of the HPC Materials Chemistry Consortium (EP/L000202).
Publisher Copyright:
© 2016 the Owner Societies.
PY - 2016
Y1 - 2016
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=84994050080&partnerID=8YFLogxK
U2 - 10.1039/c6cp05106e
DO - 10.1039/c6cp05106e
M3 - Article
AN - SCOPUS:84994050080
SN - 1463-9076
VL - 18
SP - 29316
EP - 29329
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 42
ER -