Dresden 2026 – wissenschaftliches Programm

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FM: Fachverband Funktionsmaterialien

FM 11: Poster Session Functional Materials

FM 11.12: Poster

Dienstag, 10. März 2026, 18:00–20:30, P4

First-Principles Modeling and ESR Identification of an Intrinsic Radical Spin Center in UiO-66-NH₂ Metal-Organic Framework — •Timur Biktagirov¹, Anastasiia Kultaeva², Daniel Klose³, Eugenio Otal⁴, and Wolf Gero Schmidt¹ — ¹Physics Department, University of Paderborn, 33098 Paderborn, Germany — ²Experimental Physics 6, Julius-Maximilian University of Würzburg, 97074 Würzburg, Germany — ³ETH Zurich, 8093 Zurich, Switzerland — ⁴Institute for Aqua Regeneration (ARG), Shinshu University, 4-17-1 Wakasato, Nagano 380-8553, Japan

Metal-organic frameworks (MOFs) are emerging as tunable platforms for sensing, photocatalysis, and energy conversion, where charge transfer, spin interactions, and defect states play key roles. Here, we identify and characterize a native NH· radical defect intrinsic to the aminoterephthalate linker in UiO-66-NH₂ MOF. Combining density functional theory (DFT) modeling with multi-frequency electron spin resonance (ESR) spectroscopy, we elucidate the radical’s electronic structure, spin density distribution, formation pathway, and spin-coherence properties. Our findings reveal the radical’s exceptional stability and highlight its relevance for both photocatalytic charge separation and quantum-enhanced sensing in MOFs.

Keywords: MOF; DFT; ESR; EPR