Vibrational fingerprint of the absorption properties of UiO-type MOF materials
| Autor: | German Sastre, Kevin Hendrickx, Andy Van Yperen-De Deyne, Pascal Van Der Voort, Louis Vanduyfhuys, Veronique Van Speybroeck, Karen Hemelsoet |
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| Rok vydání: | 2016 |
| Předmět: |
Absorption spectroscopy
02 engineering and technology Molecular dynamics Power spectra 010402 general chemistry Energy minimization Vibrational modes 01 natural sciences Molecular physics METAL-ORGANIC FRAMEWORKS Computational chemistry NANOPARTICLES Physical and Theoretical Chemistry Absorption (electromagnetic radiation) SPACE GAUSSIAN PSEUDOPOTENTIALS DERIVATIVES Chemistry Anharmonicity PERFORMANCE 021001 nanoscience & nanotechnology SIMULATIONS UiO frameworks 0104 chemical sciences MOLECULAR-DYNAMICS DENSITY Molecular vibration Potential energy surface PHOTOCATALYSIS TD-DFT 0210 nano-technology COORDINATION POLYMERS Excitation |
| Zdroj: | RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia instname THEORETICAL CHEMISTRY ACCOUNTS Theoretical Chemistry Accounts |
| ISSN: | 1432-2234 1432-881X |
| DOI: | 10.1007/s00214-016-1842-8 |
| Popis: | [EN] The absorption properties of UiO-type metal-organic frameworks are computed using TD-DFT simulations on the organic linkers. A set of nine isoreticular structures, including the UiO-66 and UiO-67 materials and functionalized variants, are examined. The excitation energies from a static geometry optimization are compared with dynamic averages obtained from sampling the ground-state potential energy surface using molecular dynamics. The vibrational modes that impact the excitation energy are identified. This analysis is done using a recently proposed tool based on power spectra of the velocities and the excitation energies. The applied procedure allows including important factors influencing the absorption spectra, such as the periodic framework, linker variation and dynamical effects including harmonic and anharmonic nuclear motions. This methodology allows investigating in detail the vibrational fingerprint of the excitation energy of advanced materials such as MOFs and gives perspectives to tailor materials toward new light-based applications. The Fund for Scientific Research-Flanders (FWO), the Research Board of Ghent University (BOF, UGent GOA Grant 01G00710) and BELSPO in the frame of IAP/7/05 for financial support. V. Van Speybroeck acknowledges funding from the European Research Council under the European Community's Seventh Framework Programme (FP7(2007-2013) Grant Agreement No. 240483), and from the European Union's Horizon 2020 research and innovation program (consolidator ERC Grant Agreement No. 647755-DYNPOR (2015-2020)). Computational resources and services were provided by the Stevin Supercomputer Infrastructure of Ghent University and by the Flemish Supercomputer Center (VSC), funded by the Hercules Foundation and the Flemish Government-Department EWI. G.S. thanks the Spanish government for the provision of Severo Ochoa project (SEV 2012-0267). MINECO/SEV 2012-0267 |
| Databáze: | OpenAIRE |
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