Predicting the bulk modulus of single-layer covalent organic frameworks with square-lattice topology from molecular building-block properties

Two-dimensional Covalent Organic Frameworks (2D COFs) have attracted a lot of interest because of their potential for a broad range of applications. Different combinations of their molecular building blocks can lead to new materials with different physical and chemical properties. In this study, the elasticity of different single-layer tetrabenzoporphyrin (H2-TBPor) and phthalocyanine (H2-Pc) based 2D COFs is numerically investigated using a density-functional based tight-binding approach. Specifically, we calculate the 2D bulk modulus and the equivalent spring constants of the respective molecular building-blocks. Using a spring network model we are able to predict the 2D bulk modulus based on the properties of the isolated molecules. This provides a path to optimize elastic properties of 2D COFs.

Automated summary

In this study, the elasticity of different single-layer tetrabenzoporphyrin (H2-TBPor) and phthalocyanine (H2-Pc) based 2D COFs was numerically investigated using a density-functional based tight-binding approach. By calculating the 2D bulk modulus and equivalent spring constants of the molecular building blocks, the researchers were able to predict the 2D bulk modulus based on the properties of the isolated molecules, offering a pathway to optimize the elastic properties of 2D COFs.