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Journal Article

Toward Coarse-Grained Elasticity of Single-Layer Covalent Organic Frameworks


Raptakis,  Antonios
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

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Croy, A., Raptakis, A., Bodesheim, D., Dianat, A., & Cuniberti, G. (2022). Toward Coarse-Grained Elasticity of Single-Layer Covalent Organic Frameworks. The Journal of Physical Chemistry C. doi:10.1021/acs.jpcc.2c06268.

Cite as: https://hdl.handle.net/21.11116/0000-000C-2196-5
Two-dimensional covalent organic frameworks (2D COFs) are an interesting class of 2D materials since their reticular synthesis allows the tailored design of structures and functionalities. For many of their applications, the mechanical stability and performance is an important aspect. Here, we use a computational approach involving a density-functional based tight-binding method to calculate the in-plane elastic properties of 45 COFs with a honeycomb lattice. Based on those calculations, we develop two coarse-grained descriptions: one based on a spring network and the second using a network of elastic beams. The models allow us to connect the COF force constants to the molecular force constants of the linker molecules and thus enable an efficient description of elastic deformations. To illustrate this aspect, we calculate the deformation energy of different COFs containing the equivalent of a Stone-Wales defect and find very good agreement with the coarse-grained description.