Predicting the bulk modulus of single-layer covalent organic frameworks with square-lattice topology from molecular building-block properties
Raptakis A, Dianat A, Croy A, Cuniberti G (2021)
Publication Type: Journal article
Publication year: 2021
Journal
Book Volume: 13
Pages Range: 1077-1085
Journal Issue: 2
DOI: 10.1039/d0nr07666j
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. This journal is
Involved external institutions
Germany (DE)How to cite
APA:
Raptakis, A., Dianat, A., Croy, A., & Cuniberti, G. (2021). Predicting the bulk modulus of single-layer covalent organic frameworks with square-lattice topology from molecular building-block properties. Nanoscale, 13(2), 1077-1085. https://doi.org/10.1039/d0nr07666j
MLA:
Raptakis, Antonios, et al. "Predicting the bulk modulus of single-layer covalent organic frameworks with square-lattice topology from molecular building-block properties." Nanoscale 13.2 (2021): 1077-1085.
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