Resonant inelastic X-ray scattering tools to count 5 f electrons of actinides and probe bond covalency

Bianca Schacherl, Michelangelo Tagliavini, Hanna Kaufmann-Heimeshoff, Jörg Göttlicher, Marinella Mazzanti, Karin Popa, Olaf Walter, Tim Pruessmann, Christian Vollmer, Aaron Beck, Ruwini S. K. Ekanayake, Jacob A. Branson, Thomas Neill, David Fellhauer, Cedric Reitz, Dieter Schild, Dominique Brager, Christopher Cahill, Cory Windorff, Thomas Sittel, Harry Ramanantoanina, Maurits W. Haverkort (m.w.haverkort@thphys.uni-heidelberg.de) and Tonya Vitova (tonya.vitova@kit.edu)
Additional contact information
Bianca Schacherl: Institute for Nuclear Waste Disposal (INE)
Michelangelo Tagliavini: Institute for Theoretical Physics (ITP)
Hanna Kaufmann-Heimeshoff: Institute for Nuclear Waste Disposal (INE)
Jörg Göttlicher: Institute for Photon Science and Synchrotron Radiation (IPS)
Marinella Mazzanti: Ecole Polytechnique Fédérale de Lausanne (EPFL)
Karin Popa: Joint Research Centre Karlsruhe (JRC)
Olaf Walter: Joint Research Centre Karlsruhe (JRC)
Tim Pruessmann: Institute for Nuclear Waste Disposal (INE)
Christian Vollmer: Institute for Nuclear Waste Disposal (INE)
Aaron Beck: Institute for Nuclear Waste Disposal (INE)
Ruwini S. K. Ekanayake: Institute for Nuclear Waste Disposal (INE)
Jacob A. Branson: Chemical Sciences Division (CSD)
Thomas Neill: Institute for Nuclear Waste Disposal (INE)
David Fellhauer: Institute for Nuclear Waste Disposal (INE)
Cedric Reitz: Institute for Nuclear Waste Disposal (INE)
Dieter Schild: Institute for Nuclear Waste Disposal (INE)
Dominique Brager: The George Washington University
Christopher Cahill: The George Washington University
Cory Windorff: MSC 3 C
Thomas Sittel: Institute for Nuclear Waste Disposal (INE)
Harry Ramanantoanina: Institute for Nuclear Waste Disposal (INE)
Maurits W. Haverkort: Institute for Theoretical Physics (ITP)
Tonya Vitova: Institute for Nuclear Waste Disposal (INE)

Nature Communications, 2025, vol. 16, issue 1, 1-21

Abstract: Abstract The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding properties of the actinides, are highly desirable. Here, we introduce two sensitive spectroscopic tools: one determines the number of localized 5f electrons on an actinide atom, and another assesses the covalent character of actinide-ligand bonding. Both tools are based on the multiplet structure present in actinide M4 edge core-to-core resonant inelastic X-ray scattering (CC-RIXS) maps. The spectral intensity of different many-body final-state multiplets directly depends on the local many-electron ground-state symmetry including the local 5 f spin configuration. By comparing U M4 edge CC-RIXS data for 21 U, Np, Pu and Am compounds, we demonstrate the ability to compare the number of localized 5 f electrons and bond covalency across the actinide series.

Date: 2025
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DOI: 10.1038/s41467-024-54574-7

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