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J Phys Chem Lett. 2014 Sep 18;5(18):3206-10. doi: 10.1021/jz5012065. Epub 2014 Sep 4.

Surface Termination of the Metal-Organic Framework HKUST-1: A Theoretical Investigation.

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Lehrstuhl für Anorganische Chemie II, Organometallics and Materials Chemistry, Ruhr-Universität Bochum, Universitätsstr. 150, 44780 Bochum, Germany.


The surface morphology and termination of metal-organic frameworks (MOF) is of critical importance in many applications, but the surface properties of these soft materials are conceptually different from those of other materials like metal or oxide surfaces. Up to now, experimental investigations are scarce and theoretical simulations have focused on the bulk properties. The possible surface structure of the archetypal MOF HKUST-1 is investigated by a first-principles derived force field in combination with DFT calculations of model systems. The computed surface energies correctly predict the [111] surface to be most stable and allow us to obtain an unprecedented atomistic picture of the surface termination. Entropic factors are identified to determine the preferred surface termination and to be the driving force for the MOF growth. On the basis of this, reported strategies like employing "modulators" during the synthesis to tailor the crystal morphology are discussed.


crystal growth; force-field calculation; metal−organic framework; surface energy; surface termination


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