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Title: The insufficiency of the charge transfer model for resonant $$\text{XES}$$ in $$\text{UF}$$4

Journal Article · · MRS Advances
ORCiD logo [1];  [2];  [3]
  1. University of Wisconsin, Oshkosh, WI (United States)
  2. Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
  3. SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
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Recently, it was suggested that the single-electron charge transfer model (ligand 2p to Uranium 5f transition) could be used to explain the U M4,5 Resonant X-ray Emission Spectroscopy (XES) of uranium dioxide (UO2) and uranium tetrafluoride (UF4). Here in this report, it is shown that this model produces results inconsistent with a joint consideration of both of the bandgaps of UO2 and UF4 and is thus insufficient to explain the observed behavior. An alternative Raman-based model is proposed.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC52-07NA27344
OSTI ID:
2338047
Report Number(s):
LLNL-JRNL-860070; 1091037
Journal Information:
MRS Advances, Journal Name: MRS Advances Journal Issue: N/A Vol. N/A; ISSN 2059-8521
Publisher:
Springer NatureCopyright Statement
Country of Publication:
United States
Language:
English

References (21)

Characterization of uranium tetrafluoride (UF 4 ) with Raman spectroscopy : Characterization of UF journal March 2016
Nature of the Chemical Bond in Uranium Dioxide UO2 journal May 2005
Electronic structure and Coulomb correlation energy in UO2 single crystal journal February 1980
Resonant inelastic X-ray scattering as a probe of optical scale excitations in strongly electron-correlated systems: quasi-localized view journal October 2000
Separate measurement of the 5f5/2 and 5f7/2 unoccupied density of states of UO2 journal April 2019
Electronic structure of uranium halides and oxyhalides in the solid state. An x-ray photoelectron spectral study of bonding ionicity journal October 1982
Metastable electronic states in uranium tetrafluoride journal January 2018
Trends in the valence band electronic structures of mixed uranium oxides journal January 2018
A versatile Johansson-type tender x-ray emission spectrometer journal March 2020
5f covalency from x-ray resonant Raman spectroscopy journal October 2022
Observation of 5f intermediate coupling in uranium x-ray emission spectroscopy journal January 2020
X-ray photoelectron studies of thorium, uranium, and their dioxides journal December 1974
Unoccupied electronic structure of actinide dioxides journal March 2022
High-energy spectroscopic study of the occupied and unoccupied 5 f and valence states in Th and U metals journal March 1980
High-energy spectroscopy in uranium-based systems journal November 1991
Electronic structure of solid uranium tetrafluoride UF 4 journal July 2006
Structural behavior of uranium dioxide under pressure by LSDA + U calculations journal February 2007
Oxidation and crystal field effects in uranium journal July 2015
Orbital Specificity in the Unoccupied States of UO 2 from Resonant Inverse Photoelectron Spectroscopy journal October 2011
Confirmation of sample quality: X-ray and ultraviolet photoelectron spectroscopies of uranium dioxide journal March 2011
Direct measurement of 5f delocalization with U XES journal October 2022

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36 MATERIALS SCIENCE