Data Theory BEs Binding Energy (eV) Binding Energy (eV) Binding Energy (eV) Binding Energy (eV) Binding Energy (eV) Binding Energy (eV) Photoemission Intensity Photoemission Intensity Photoemission Intensity 78 78 76 76 74 74 72 72 70 70 68 68 78 78 76 76 74 74 72 (a) (b) (d) (c) 70 70 Federico Loi1,2, Luca Bignardi1, Deborah Perco1, Andrea Berti1, Paolo Lacovig3 Silvano Lizzit4, Aras Kartouzian4, Ueli Heiz4, Dario Alfè5,6, Alessandro Baraldi1,3 1 Physics Department, University of Trieste, Trieste, Italy 2 J. Heyrovsky Institute of Physical Chemistry, 182 23 Prague, Czech Republic 3 Elettra - Sincrotrone Trieste S.C.p.A., Trieste, Italy 4 Chemistry Department & Catalysis Research Center, Technical University of Munich, Garching, Germany 5 Department of Earth Sciences and London Centre for Nanotechnology, University College London London, United Kingdom 6 Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II, Napoli, Italy e-mail: alessandro.baraldi@elettra.eu Acknowledgments We acknowledge Elettra - Sincrotrone Trieste for providing access to its synchrotron radiation facilities and for financial support. We acknowledge the financial support from the National Quantum Science and Technology Institute (PNRR MUR project PE0000023-NQSTI) and from the MUR for the support of the PRIN Project no. 20222FXZ33 entitled “Materials modeling for energy storage applications”. Original paper F. Loi et al., Small Structure 5, 2400250 (2025); DOI:10.1002/sstr.202400250. Fig. 1 Figure 1. (a) Pt 4f core level spectra of as-deposited Pt12 and Pt13; (b) Results of the fitting procedure using computed Pt 4f core levels for a homogeneous positioning of O atoms in Pt nanoclusters; (c) Results of the fitting procedure using computed Pt 4f core levels for a non homogeneous positioning of O atoms in Pt nanoclusters, together with the respective clusters-oxygen geometries; (d) Potential energy curve of O2 molecule on pinned graphene and variation of the Bader charge of Pt12 and Pt13 nanoclusters across the different atoms. Surfaces and Interfaces Elettra Highlights 2024–2025 123
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