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Au as a Surrogate for F: The Case of UAu6 vs UF6

Journal Article · · Journal of the American Chemical Society
DOI:https://doi.org/10.1021/jacs.2c08231· OSTI ID:1909835
 [1];  [2];  [3];  [2];  [4];  [3];  [2]
  1. Johns Hopkins Univ., Baltimore, MD (United States); The Johns Hopkins University
  2. Johns Hopkins Univ., Baltimore, MD (United States)
  3. Virginia Commonwealth Univ., Richmond, VA (United States)
  4. Washington State Univ., Pullman, WA (United States)
+ Show Author Affiliations
Here, anion photoelectron spectroscopy and first-principles quantum chemistry are used to demonstrate to what degree Au can act as a surrogate for F in UF6 and its anion. Unlike UF6, UAu6 exhibits strong ligand–ligand, i.e., Au–Au, interactions, resulting in three low-lying isomers, two of which are three-dimensional while the third isomer has a ring-like quasi two-dimensional structure. Additionally, all the UAu6 isomers have open-shell electrons, which in nearly all cases are localized on the central U atom. As a result, the adiabatic electron affinity and vertical detachment energy are measured to be 3.05 ± 0.05 and 3.28 ± 0.05 eV, respectively, and are in very good agreement with calculations.
Research Organization:
Johns Hopkins Univ., Baltimore, MD (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231; SC0019317; SC0022977
OSTI ID:
1909835
Journal Information:
Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 43 Vol. 144; ISSN 0002-7863
Publisher:
American Chemical Society (ACS)Copyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Anions
Chemical structure
Gold
Mathematical methods
Molecular structure