Insight into the stacking of 2D COFs from ab initio and force-field calculations

Covalent Organic Frameworks (COFs) are an interesting new class of crystals because they contain very small holes or nanopores. They can be pictured as miniature sponges, where the miniature pores can be used for instance to store gas molecules inside the COF. This intriguing property renders these crystals candidates for new technologies, for instance to store CO2 molecules captured from exhaust gases.

This study will investigate two-dimensional COFs, a subclass of crystals where layers of the material are stacked closely on top of each other. Because the stacking arrangement can have a strong influence on the properties of the COFs, we will study the interactions between the layers using newly developed quantum mechanical methods.