Regensburg 2019 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 10: Methods in Computational Materials Modelling (methodological aspects, numerics)
MM 10.9: Talk
Monday, April 1, 2019, 18:00–18:15, H45
Phonon-Related Properties in Metal-Organic Frameworks from First Principles — •Tomas Kamencek1, Sandro Wieser1, Egbert Zojer1, and Natalia Bedoya-Martínez1,2 — 1Institute of Solid State Physics, NAWI Graz, Graz University of Technology, Austria — 2Materials Center Leoben, Austria
Metal-organic frameworks (MOFs) are crystals consisting of metallic and organic constituents, which form open and porous structures. These materials have been extensively studied during the last years due to their numerous possible applications exploiting the large amount of internal surface area (e.g. catalysis, storage, capture and separation of gases). Phonon-related properties of MOFs, despite their importance for describing practically relevant quantities as thermal conductivity or thermal expansion, are still largely unexplored. Moreover, the huge number of building blocks and ways of connecting them to assemble a MOF opens the possibility to design materials with tailor-made properties. This calls for developing an in-depth understanding of phonons and phonon-related properties in MOFs. Therefore, we studied the influences of different constituents on the (an)harmonic phonon properties by means of atomistic simulations. Starting from MOF-5 we have systematically varied metallic nodes and organic linkers in order to deduce reliable structure-to -property relationships for phonon properties in MOFs. Our simulations have been performed in the framework of density functional tight binding theory with a focus on predicting elastic constants, phonon dispersions relations, and deduced quantities.