Functional materials Ni MOF graphene TCNQ SAM Intensity [a.u.] Photon energy [eV] 396 398 400 402 p - pol s - pol N K-edge 404 b Binding energy [eV] Intensity [a.u.] 3 2 1 0 * * * H c 3 2 1 0 Binding energy [eV] K Γ M Γ M Κ min max Binding energy [eV] * * 3 2 1 0 * -1 0 1 II k [Å-1] 3 2 1 0 Binding energy [eV] H d e f Intensity [a.u.] -0.015 -0.010 -0.005 0.005 0.010 845 850 855 860 865 870 875 880 Photon energy [eV] 0.000 - I XMCD + I g Ni L -edges 3,2 h Ni(I) Ni(II) Binding energy [eV] up down up down PDOS [a.u.] PDOS [a.u.] 6 2 1 0 -1 4 5 3 7 Binding energy [eV] 6 2 1 0 -1 4 5 3 7 L H L H TCNQ pz dxy dyz/dxz 2 dz 2 2 dx-y a Y. Y. Grisan Qiu1, D. Brandstetter2, S. Mearini1, D. Baranowski1,3, I. Cojocariu4,5 M. Jugovac4,5, G. Zamborlini2,6, P. Gargiani7, M. Valvidares7, A. Windischbacher2 P. Puschnig2, V. Feyer1,8, C. M. Schneider1,8,9 1 Peter Grünberg Institute (PGI-6), Jülich Research Centre, Jülich, Germany 2 Institute of Physics, University of Graz, Graz, Austria 3 Physical and Computational Sciences Directorate and Institute for Integrated Catalysis Pacific Northwest National Laboratory, Richland, Washington, USA 4 Elettra-Sincrotrone Trieste S.C.p.A, Trieste, Italy 5 Physics Department, University of Trieste, Trieste, Italy 6 Department of Physics, TU Dortmund University, Dortmund, Germany 7 ALBA Synchrotron Light Source, Barcelona, Spain 8 Faculty of Physics and Center for Nanointegration Duisburg-Essen (CENIDE) University of Duisburg-Essen, Duisburg, Germany 9 Department of Physics and Astronomy, UC Davis, Davis, USA e-mail: y.grisan@fz-juelich.de; v.feyer@fz-juelich.de Acknowledgments The NEXAFS and XMCD experiments performed at the BOREAS beamline have received funding from the European Union's Horizon 2020 research and innovation program under grant agreement No 101007417, having benefited from the access provided by ALBA synchrotron in Barcelona, within the framework of the NFFA-Europe Pilot Transnational Access Activity, proposal ID499. Y.Y.G.Q., G.Z. and V.F. acknowledge the support from the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation), Project ID 513136560. Do.B, A.W. and P.P. acknowledge support from the European Research Council (ERC) Synergy Grant, Project ID 101071259, and the Vienna Scientific Cluster (VSC) for providing the computational resources. Original paper Y.Y. Grisan Qiu et al., Adv Funct Mater 35, 13 (2418186); DOI: 10.1002/ADFM.202418186. Fig. 1 Figure 1. (a) real-space structure representation of the free-standing Ni MOF with C, H, N and Ni atoms in black, white, blue and green, respectively; (b) NEXAFS spectra recorded across the N K-edge of the Ni MOF (green lines) and TCNQ SAM (red lines) systems, with s-polarized and p-polarized light; (c) momentum-integrated VB spectra recorded for Ni MOF (green line), TCNQ SAM (red line) and graphene (black line) systems; band maps along the high-symmetry direction K – L – M of the graphene substrate measured for: (d) graphene, (e) TCNQ SAM and (f) Ni MOF systems; (g) NEXAFS spectra at the Ni L3,2-edges of left- and right- hand circularly polarized light and resulting XMCD signal for Ni MOF; (h) calculated DOS projected onto Ni 3d and TCNQ 2p states for the free-standing Ni MOF in “planar” and “twisted” configurations. Elettra Highlights 2024–2025 23
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