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MM: Fachverband Metall- und Materialphysik

MM 22: Materials for the Storage and Conversion of Energy

MM 22.3: Vortrag

Mittwoch, 19. März 2025, 16:15–16:30, H23

Benchmarking exchange-correlation functionals for accurate computational predictions of metal organic frameworks — •Julia Santana Andreo, Joshua Edzards, Holger-Dietrich Saßnick, and Caterina Cocchi — Carl von Ossietzky Universität Oldenburg, Institute of Physics

Metal-organic frameworks (MOFs) have attracted significant attention due to their structural and chemical flexibility which makes them relevant for a wide range of technological applications, from gas storage to photocatalysis. The substitution of metal nodes and the functionalization of organic linkers can significantly expand the range of available MOFs, enabling the design of tailored properties for specific applications. While atomistic ab initio simulations can significantly contribute to explore this vast configurational space, it is mandatory to assess whether and how common approximations of density-functional-theory calculations affect the description of the structural, electronic, and vibrational properties of computationally predicted compounds. With the example of MOF-5 and its recently predicted functionalized variants [1] , we find that R2SCAN offers the optimal trade-off between accuracy and computational costs to describe electronic and vibrational properties in these materials.

[1] J. Edzards, H.-D. Saßnick, J. S. Andreo and C. Cocchi, J. Chem. Phys. 160, 184706 (2024)

Keywords: Density-functional-theory; MetalOrganic Framework (MOF); Phonons; Van der Waals interactions; Exchange-correlation functional