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Covalent organic frameworks (COFs) have attracted significant attention dueto their chemical versatility combined with a significant number of potentialapplications. Of particular interest are two-dimensional COFs, where theorganic building units are linked by covalent bonds within a plane. Mostproperties of these COFs are determined by the relative arrangement ofneighboring layers. These are typically found to be laterally displaced, which,for example, reduces the electronic coupling between the layers. In the presentcontribution, we use dispersion-corrected density-functional theory toelucidate the origin of that displacement, showing that the common notion thatthe displacement is a consequence of electrostatic repulsions of polar buildingblocks can be misleading. For the representative case of COF-1, we find thatelectrostatic and van der Waals interactions would, actually, favor a cofacialarrangement of the layers and that Pauli repulsion is the crucial factorcausing the serrated AA stacking. A more in-depth analysis of the electrostaticcontribution reveals that the "classical" Coulomb repulsion between theboroxine building blocks of COF-1 suggested by chemical intuition does exist,but is overcompensated by attractive effects due to charge-penetration in thephenylene units. The situation becomes more involved when additionally allowingthe interlayer distance to relax for each displacement, as then the differentdistance-dependences of the various types of interactions come into play. Theoverall behavior calculated for COF-1 is recovered for several additional COFswith differently sized pi-systems and topologies, implying that the presentedresults are of more general relevance.

Nature of the interactions determining the stacking motif of covalent organic frameworks