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 Gru¨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.
@article{arxiv.1607.07285,
title = {A general forcefield for accurate phonon properties of metal-organic frameworks},
author = {J. K. Bristow and J. M. Skelton and K. L. Svane and A. Walsh and J. D. Gale},
journal= {arXiv preprint arXiv:1607.07285},
year = {2016}
}