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

Schacherl, Bianca; Tagliavini, Michelangelo; Kaufmann-Heimeshoff, Hanna; Göttlicher, Jörg; Mazzanti, Marinella; Popa, Karin; Walter, Olaf; Pruessmann, Tim; Vollmer, Christian; Beck, Aaron; Ekanayake, Ruwini S. K.; Branson, Jacob A.; Neill, Thomas; Fellhauer, David; Reitz, Cedric; Schild, Dieter; Brager, Dominique; Cahill, Christopher; Windorff, Cory; Sittel, Thomas; Ramanantoanina, Harry; Haverkort, Maurits W.; Vitova, Tonya

doi:10.1038/s41467-024-54574-7

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

Journal Article · 09 February 2025 · Nature Communications

DOI: https://doi.org/10.1038/s41467-024-54574-7 · OSTI ID:2528040

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^[3]; Beck, Aaron ^[3];

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Karlsruhe Inst. of Technology (KIT) (Germany); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Heidelberg Univ. (Germany)
Karlsruhe Inst. of Technology (KIT) (Germany)
Ecole Polytechnique Federale Lausanne (EPFL) (Switzerland)
European Commission, Karlsruhe (Germany). Joint Research Centre (JRC)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Karlsruhe Inst. of Technology (KIT) (Germany); Univ. of Manchester (United Kingdom)
George Washington Univ., Washington, DC (United States)
New Mexico State Univ., Las Cruces, NM (United States)

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-05CH11231; FG02-05ER15736; SC0024165

OSTI ID:: 2528040

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 16; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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