SKM 2023 – scientific programme

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O: Fachverband Oberflächenphysik

O 10: Organic Molecules on Inorganic Substrates II: Electronic, Optical and Other Properties II

O 10.8: Talk

Monday, March 27, 2023, 17:00–17:15, CHE 89

Electrostatic design of the internal surfaces of porous organic materials — •Egbert Zojer — Institute of Solid State Physics, NAWI Graz, Graz University of Technology, Austria

Collective electrostatic effects are ubiquitous at surfaces and interfaces involving organic materials. [1] Thus, they, for example, allow tuning the electronic properties of interfaces employing monolayers of molecules with embedded dipoles [2]. This raises the question, whether controlled assemblies of dipoles couldn*t also be used to control the properties of the inner surfaces of porous structures. This question is addressed for the prototypical case of layered covalent organic frameworks that are stacked in a way that 1D channels are formed. Employing state-of-the-art quantum-mechanical simulations, it is shown that by changing the polarity of the functional groups covering the surfaces of these pores, the electrostatic energy in the pores can be changed by more than one eV in a comparably straightforward manner. As this energy crucially determines the interaction between the host material and adsorbates within the pores, the proposed strategy holds the promise of revolutionizing various fields of application of such materials, e.g., as battery electrodes, in catalysis, and in excited-state charge separation processes. [1] E. Zojer, T. C. Taucher, and O. T. Hofmann, Adv. Mater. Interf. (Hall of Fame Review), 1900581 (2019); [2] E. Zojer, A. Terfort, and M. Zharnikov, Acc. Chem. Res. 55, 1857 (2022)