Binding energy (eV) H H* m L* L H-1 H * -1 Intensity (a. u.) H* m L* H * -1 LC HC DOS (a. u.) MO d /d xz yz d /d xy x 2 y 2 dz 2 Binding energy (eV) H*-1 H* L* m SAM 3 2 1 0 3 2 1 0 LC HC 400 405 410 Photon energy (eV) 415 SAM 395 N K-edge 2b 2a Intensity (a. u.) LC HC Intensity (a. u.) Photon energy (eV) 880 870 860 850 L3 L2 Ni L -edges 3,2 s-pol p-pol 880 870 860 850 a b L3 L2 Ni Ag N C H e c d VB H*-1 H* L* m spin up spin down s-pol p-pol LC HC 3 2 1 0 LC HC spin up spin down S. Mearini1, D. Brandstetter2, Y.Y. Grisan Qiu1, D. Baranowski1,3, I. Cojocariu4,5 M. Jugovac4,5, P. Gargiani6, M. Valvidares6, L. Schio7, L. Floreano7 A. Windischbacher2, Peter Puschnig2, Vitaliy Feyer1.8, C.M. Schneider1,8,9 1 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 PNNL, Richland, USA 4 Physics Department, University of Trieste, Trieste, Italy 5 Elettra – Sincrotrone Trieste S.C.p.A., Trieste, Italy 6 ALBA Synchrotron Light Source, Barcelona, Spain 7 CNR-IOM, TASC Laboratory, Trieste, Italy 8 CENIDE, University of Duisburg-Essen, Duisburg, Germany 9 Department of Physics and Astronomy, UC Davis, Davis, USA e-mail: s.mearini@fz-juelich.de; dominik.brandstetter@uni-graz.at; peter.puschnig@uni-graz.at; v.feyer@fz-juelich.de Acknowledgments The NEXAFS experiments performed at the ALOISA 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 Elettra synchrotron in Trieste within the framework of the NFFA-Europe Pilot Transnational Access Activity, proposal ID499. Y.Y.G.Q. 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, the Austrian Science Fund (FWF) project PAT1379523, and the Vienna Scientific Cluster (VSC) for providing the computational resources. Original paper S. Mearini et al., Small 21 (12), 2500507; DOI: 10.1002/smll.202500507. Fig. 1 Figure 1. (a) Structural models of the LC (left) and HC (right) phases; (b) Ni L3,2-edges NEXAFS spectra measured with s- (solid line) and p- (dashed line) polarized light for the LC (left) and HC (right) phases; (c) N K-edge NEXAFS spectra measured with s- (solid line) and p- (dashed line) polarized light, acquired from top to bottom for the HC, LC and SAM phases; (d) experimental VB spectra (photon energy 30 eV, p-polarized light), acquired from top to bottom for the HC, LC and SAM phases; (e) calculated DOS projected on the Ni 3d states (black lines) and the TCNQ MOs (shaded areas) for the LC (left) and HC (right) phases; “L”, “H”, and “H-1” indicate the LUMO, HOMO and HOMO-1 features, respectively; the “*” on top indicates the respective hybrid states with additional Ni contributions; “m” refers to the states with mixed contributions from multiple MOs. Surfaces and Interfaces Elettra Highlights 2024–2025 119
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