Transferable force field for metal-organic frameworks from first-principles: BTW-FF

Jessica K. Bristow, Davide Tiana, Aron Walsh

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Abstract

We present an ab-initio derived forcefield to describe the structural and mechanical properties of metal-organic frameworks (or coordination polymers). The aim is a transferable interatomic potential that can be applied to MOFs regardless of metal or ligand identity. The initial parameterisation set includes MOF-5, IRMOF-10, IRMOF-14, UiO-66, UiO-67 and HKUST-1. The forcefield describes the periodic crystal and considers effective atomic charges based on topological analysis of the Bloch states of the extended materials. Transferable potentials were developed for the four organic ligands comprising the test set and for the associated Cu, Zn and Zr metal nodes. The predicted materials properties, including bulk moduli and vibrational frequencies, are in agreement with explicit density functional theory calculations. The modal heat capacity and lattice thermal expansion are also predicted.
Original languageEnglish
Pages (from-to)4644-4652
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume10
Issue number10
Early online date27 Aug 2014
DOIs
Publication statusPublished - Aug 2014

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