Academic Journal
Tuning the optical properties of the metal-organic framework UiO-66 via ligand functionalization
| العنوان: | Tuning the optical properties of the metal-organic framework UiO-66 via ligand functionalization |
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| المؤلفون: | Treger, Marvin, Hannebauer, Adrian, Schaate, Andreas, Budde, Jan L., Behrens, Peter, Schneider, Andreas M. |
| المصدر: | Physical chemistry, chemical physics : PCCP 25 (2023), Nr. 8 ; Physical chemistry, chemical physics : PCCP |
| بيانات النشر: | RSC Publ. |
| سنة النشر: | 2023 |
| المجموعة: | Institutional Repository of Leibniz Universität Hannover |
| مصطلحات موضوعية: | Density functional theory, Design for testability, Electronic structure, Metal-Organic Frameworks, Organic polymers, ddc:540 |
| الوصف: | Metal-organic frameworks (MOFs) are a promising class of materials for optical applications, especially due to their modular design which allows fine-tuning of the relevant properties. The present theoretical study examines the Zr-based UiO-66-MOF and derivatives of it with respect to their optical properties. Starting from the well-known monofunctional amino- and nitro-functionalized UiO-66 derivatives, we introduce novel UiO-66-type MOFs containing bifunctional push-pull 1,4-benzenedicarboxylate (bdc) linkers. The successful synthesis of such a novel UiO-66 derivative is also reported. It was carried out using a para-nitroaniline (PNA)-based bdc-analogue linker. Applying density functional theory (DFT), suitable models for all UiO-66-MOF analogues were generated by assessing different exchange-correlation functionals. Afterwards, HSE06 hybrid functional calculations were performed to obtain the electronic structures and optical properties. The detailed HSE06 electronic structure calculations were validated with UV-Vis measurements to ensure reliable results. Finally, the refractive index dispersion of the seven UiO-66-type materials is compared, showing the possibility to tailor the optical properties by the use of functionalized linker molecules. Specifically, the refractive index can be varied over a wide range from 1.37 to 1.78. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 1463-9076 |
| Relation: | ESSN:1463-9084; http://dx.doi.org/10.15488/13702; https://www.repo.uni-hannover.de/handle/123456789/13812 |
| DOI: | 10.15488/13702 |
| الاتاحة: | https://www.repo.uni-hannover.de/handle/123456789/13812 https://doi.org/10.15488/13702 |
| Rights: | CC BY 3.0 Unported ; https://creativecommons.org/licenses/by/3.0 ; frei zugänglich |
| رقم الانضمام: | edsbas.73DB764B |
| قاعدة البيانات: | BASE |
| تدمد: | 14639076 |
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| DOI: | 10.15488/13702 |