Treger, M.; König, C.; Behrens, P.; Schneider, A.M.: Fragment-based approach for the efficient calculation of the refractive index of metal-organic frameworks. In: Physical Chemistry Chemical Physics 25 (2023), Nr. 28, S. 19013-19023. DOI: https://doi.org/10.1039/d3cp02356g
Abstract: | |
Increasing demands on materials in the field of optical applications require novel materials. Metal-organic frameworks (MOFs) are a prominent class of hybrid inorganic-organic materials with a modular layout. This allows the fine-tuning of their optical properties and the tailored design of optical systems. In the present theoretical study, an efficient method to calculate the refractive index (RI) of MOFs is introduced. For this purpose, the MOF is split into disjoint fragments, the linkers and the inorganic building units. The latter are disassembled until metal ions are obtained. The static polarizabilities are calculated individually using molecular density functional theory (DFT). From these, the MOF's RI is calculated. To obtain suitable polarizabilities, an exchange-correlation functional benchmark was performed first. Subsequently, this fragment-based approach was applied to a set of 24 MOFs including Zr-based MOFs and ZIFs. The calculated RI values were compared to the experimental values and validated using HSE06 hybrid functional DFT calculations with periodic boundary conditions. The examination of the MOF set revealed a speed up of the RI calculations by the fragment-based approach of up to 600 times with an estimated maximal deviation from the periodic DFT results below 4%. | |
License of this version: | CC BY 3.0 Unported |
Document Type: | Article |
Publishing status: | publishedVersion |
Issue Date: | 2023 |
Appears in Collections: | Naturwissenschaftliche Fakultät |
pos. | country | downloads | ||
---|---|---|---|---|
total | perc. | |||
1 | Germany | 4 | 80.00% | |
2 | Indonesia | 1 | 20.00% |
Hinweis
Zur Erhebung der Downloadstatistiken kommen entsprechend dem „COUNTER Code of Practice for e-Resources“ international anerkannte Regeln und Normen zur Anwendung. COUNTER ist eine internationale Non-Profit-Organisation, in der Bibliotheksverbände, Datenbankanbieter und Verlage gemeinsam an Standards zur Erhebung, Speicherung und Verarbeitung von Nutzungsdaten elektronischer Ressourcen arbeiten, welche so Objektivität und Vergleichbarkeit gewährleisten sollen. Es werden hierbei ausschließlich Zugriffe auf die entsprechenden Volltexte ausgewertet, keine Aufrufe der Website an sich.