SKM 2021 – wissenschaftliches Programm
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 Raptakis1,2, 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.