SKM 2021 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 8: Poster Session III

CPP 8.3: Poster

Mittwoch, 29. September 2021, 17:30–19:30, P

Predicting the bulk modulus of single-layer 2D COFs from their molecular building-blocks properties — •Antonios Raptakis^1,2, Alexander Croy¹, Arezoo Dianat¹, Rafael Gutierrez¹, and Gianaurelio Cuniberti¹ — ¹Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, Germany — ²Max Planck Institute for the Physics of Complex Systems, Nöthnitzer Str.

Two-dimensional Covalent Organic Frameworks (2D COFs) have attracted a lot of interest due to their large range of potential applications. Bottom-up engineering of their molecular building-blocks can lead to novel structures with fine-tuned physical and chemical properties. We have carried out a computational investigation of the elastic properties of different 2D COFs with square and hexagonal lattices. Specifically, the 2D bulk modulus and equivalent spring constants of the respective molecular building-blocks were calculated. Considering the material as a spring network, an analytical model for each topology was derived, which can be used to predict the 2D bulk modulus based on the properties of the monomeric units.