ConfCof - How conformation and stacking influence electronic properties of Covalent Organic Frameworks. An ab-initio investigation.

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Project Details

Start date
2024-06-01
End date
2025-05-31
%
Acronym
ConfCof
Reference
2023.10649.CPCA
Funding
Fundação para a Ciência e a Tecnologia
Programme
FCT_CPCA_2023_01
Budget
12.491 €

Team

Description

Covalent organic frameworks (COFs) are extended networks of organic components. Their structure arises from covalently linking monomers by reticular synthesis. Despite relatively simple overall organisation, experimental structure determinations are challenging and often show poor crystallinity and porosities that vary from theoretical predictions. Usually computational models take into account for a very limited number of model structures, only utilising the most stable conformer of the monomer and idealised, symmetrical extended network. In case of 2D layered materials commonly only flat AA or AB stacking is investigated. We intend to investigate how different conformations of the monomer and stacking of 2D layers affect the electronic properties of COFs. We will optimise the geometry of various conformers and stacking options of example COFs and evaluate their electronic properties, like band structure and corresponding band gaps. For this hierarchically several levels of theory from Molecular Mechanics (MM) and Tight Binding (TB) to Density Functional Theory (DFT) will be utilised. Affordable Molecular Mechanics and Tight Binding methods will be used to pre-optimize the geometries, while final calculations will be performed with more accurate Density Functional Theory. We aim to find general rules on how conformation and stacking changes affect final electronic properties of Covalent Organic Frameworks.

Coordinator

Karol Strutyński

Coordination

Universidade de Aveiro (UA)

Groups

G6 - Virtual Materials and Artificial Intelligence;

link

https://doi.org/10.54499/2023.10649.CPCA.A2

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