<i>Ab initio</i> prediction of Metal Organic Frameworks

First-principles crystal structure prediction is a well established technique which is routinely used across a diverse range of systems such as periodic solids, interfaces, and encapsulated nanowires. Here we present the first example of ab initio prediction of a Metal-Organic Framework (MOF).
We use the Ab Inito Random Structure Searching¹ method and introduce a new approach for generating trial crystal structures from molecular fragments². Our method makes use of molecular symmetries to directly generate structures with molecules on special Wyckoff sites.To test our approach we searched for a selection of Zinc based MOFs with differing ligands and metal coordination. These results are presented alongside a more detailed discussion of the method and its application beyond MOFs.

1. Pickard, C. J.; Needs, R. J. J. Phys. Condens. Matter 2011, 23, 053201.
2. Darby, James P.; Arhangelskis, Mihails; Katsenis, Athanassios D.; Marrett, Joseph; Friscic, Tomislav; Morris, Andrew J. (2019): Ab Initio Prediction of Metal-Organic Framework Structures. ChemRxiv. Preprint.