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Issue 2, 2021
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Predicting the bulk modulus of single-layer covalent organic frameworks with square-lattice topology from molecular building-block properties

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Abstract

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.

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

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Supplementary files

Article information


Submitted
26 Oct 2020
Accepted
19 Dec 2020
First published
22 Dec 2020

This article is Open Access

Nanoscale, 2021,13, 1077-1085
Article type
Paper

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

A. Raptakis, A. Dianat, A. Croy and G. Cuniberti, Nanoscale, 2021, 13, 1077
DOI: 10.1039/D0NR07666J

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