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

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

Abstract

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.

Details

Original languageEnglish
Pages (from-to)18943-18951
Number of pages9
JournalJournal of Physical Chemistry C, Nanomaterials and interfaces
Volume126
Issue number44
Publication statusPublished - 10 Nov 2022
Peer-reviewedYes

External IDs

ORCID /0000-0001-5873-8751/work/134176699