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MM: Fachverband Metall- und Materialphysik

MM 42: Functional Materials I

MM 42.2: Talk

Thursday, March 17, 2011, 18:00–18:15, IFW B

Structure of layered covalent organic frameworks — •Binit Lukose, Agnieszka Kuc, and Thomas Heine — School of Engineering and Science, Jacobs University Bremen, Bremen, Germany

Covalent-Organic Frameworks (COFs)[1] are a new family of 2D and 3D highly porous and crystalline materials built of light elements, such as boron, oxygen and carbon. For all 2D COFs, AA stacking arrangement has been reported on the basis of experimental powder XRD patterns, with the exception of COF-1 (AB stacking). The AA stacking arrangement maximizes the attractive London dispersion interaction between the layers, which is the dominating term of the stacking energy. At the same time, AA stacking always results in a repulsive Coulomb force between the layers due to the polarized connectors. In this work[2,3], we show that a set of reported and hypothetical 2D COFs are considerably more stable if their stacking arrangement is either serrated or inclined, and layers are shifted with respect to each other by ~1.4 Å. These structures are in agreement with to date experimental data, including the XRD patterns, and lead to a larger surface area and stronger polarization of the pore surface.

[1] Porous, crystalline, covalent organic frameworks. A. P. Cote, O. M. Yaghi, et al Science 310 (2005) 1166-1170

[2] Structure of layered covalent organic frameworks. B. Lukose, A. Kuc, T. Heine, Chem. Eur. J. (2010) accepted for publication.

[3] On the reticular construction concept of covalent organic frameworks. B. Lukose, A. Kuc, J. Frenzel, T. Heine, Beilstein J. Nanotechnol. 1 (2010) 60-70.