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

DOI

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 5f 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 5f electrons and bond covalency across the actinide series.

This is the research data to publication "Resonant inelastic X-ray scattering tools to count 5f electrons of actinides and probe bond covalency" in Nature Communications 2024

Identifier
DOI https://doi.org/10.35097/5qqht0vfqrktvccj
Related Identifier IsIdenticalTo https://publikationen.bibliothek.kit.edu/1000175395
Metadata Access https://www.radar-service.eu/oai/OAIHandler?verb=GetRecord&metadataPrefix=datacite&identifier=10.35097/5qqht0vfqrktvccj
Provenance
Creator Schacherl, Bianca ORCID logo; Tagliavini, Michelangelo; Kaufmann-Heimeshoff, Hanna; Göttlicher, Jörg; Mazzanti, Marinella; Popa, Karin; Walter, Olaf; Pruessmann, Tim ORCID logo; Vollmer, Christian; Beck, Aaron; Ekanayake, Ruwini Supeshala Kumari; Branson, Jacob A.; Neill, Thomas; Fellhauer, David; Reitz, Cedric Yves ORCID logo; Schild, Dieter ORCID logo; Brager, Dominique; Cahill, Christoper; Windorff, Cory; Sittel, Thomas (ORCID: 0000-0003-3523-036X); Ramanantoanina, Harry; Haverkort, Maurits W.; Vitova, Tonya ORCID logo
Publisher Karlsruhe Institute of Technology
Contributor RADAR
Publication Year 2024
Rights Open Access; Creative Commons Attribution Non Commercial No Derivatives 4.0 International; info:eu-repo/semantics/openAccess; https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
OpenAccess true
Representation
Resource Type Dataset
Format application/x-tar
Discipline Construction Engineering and Architecture; Engineering; Engineering Sciences