Surfaces and Interfaces D. Baranowski1, M. Thaler2, D. Brandstetter3, A. Windischbacher3 I. Cojocariu1,4,5, S. Mearini1, V. Chesnyak5,6, L. Schio6, L. Floreano6 C. Gutiérrez Bolaños4, P. Puschnig3, L. L. Patera2, V. Feyer1,7, C. M. Schneider1,7,8 1 Peter Grünberg Institute (PGI-6), Jülich Research Centre, Jülich, Germany 2 Department of Physical Chemistry, University of Innsbruck, Innsbruck, Austria 3 Institute of Physics, University of Graz, Graz, Austria 4 Elettra-Sincrotrone Trieste S.C.p.A, Trieste, Italy 5 Physics Department, University of Trieste, Trieste, Italy 6 TASC Laboratory, CNR-IOM, Trieste, Italy 7 Faculty of Physics and Center for Nanointegration Duisburg-Essen (CENIDE) University of Duisburg-Essen, Duisburg, Germany 8 Department of Physics and Astronomy, UC Davis, Davis, USA e-mail: daniel.baranowski@pnnl.gov; v.feyer@fz-juelich.de Acknowledgments We acknowledge European Union's Horizon 2020 research and innovation program under grant agreement No 101007417, having benefitted from the access provided by CNR-IOM in Trieste within the framework of the NFFA-Europe Pilot Transnational Access Activity, proposal ID400. 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. M.T. and L.L.P. acknowledge support from the ERC under the European Union's Horizon 2020 research and innovation program (grant agreement no. 101039746) funded by the European Union. Original paper D. Baranowski et al., ACS Nano 18, 19618 (2024); DOI: 10.1021/acsnano.4c04191. Fig. 1 Ni-Complex Ni-MOF min max Ni-Complex Ni-MOF Binding energy (eV) 4 3 2 1 0 -1 TCNB pz Ni dxy Ni dyz Ni dxz 2 Ni dz 2 2 Ni dx y TCNB up down up down LUMO HOMO * * * * 3 2 1 410 405 400 Photon energy (eV) N K-edge p-pol s-pol TCNB Ni-MOF Ni-Complex 280 285 290 295 300 305 C K-edge p-pol s-pol TCNB Ni-MOF Ni-Complex Intensity (arb. units) 1 0 Binding energy (eV) K G * * -2 -1 0 -1 k (Å ) || min max pDOS (arb. units) b c d -2 -1 0 -2 -1 0 -2 -1 0 a Figure 1. (a) Topographic constant-current STM images (6.0 x 6.0 nm2) acquired for Ni-Complex (V = 300 mV, I = 30 pA) and Ni-MOF (V = 5 mV, I = 20 pA, molecule-functionalized tip); (b) NEXAFS spectra acquired across the C and N K-edge; (c) calculated gas-phase DOS projected onto Ni 3d and TCNB 2pz states for TCNB, Ni-Complex and Ni-MOF; (d) band maps of the Ni-complex and the Ni-MOF obtained across the Γ - M directions of the Au(111) substrate. Elettra Highlights 2024–2025 105
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