Quantitative Evidence for Lanthanide-Oxygen Orbital Mixing in CeO2, PrO2, and TbO2

Minasian, Stefan G.; Batista, Enrique R.; Booth, Corwin H.; Clark, David L.; Keith, Jason M.; Kozimor, Stosh A.; Lukens, Wayne W.; Martin, Richard L.; Shuh, David K.; Stieber, S. Chantal E.; Tylisczcak, Tolek; Wen, Xiao-dong

doi:10.1021/jacs.7b10361

Quantitative Evidence for Lanthanide-Oxygen Orbital Mixing in CeO₂, PrO₂, and TbO₂

Journal Article · Tue Nov 28 04:00:00 EST 2017 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.7b10361· OSTI ID:1485070

^[1]; ^[2]; Booth, Corwin H. ^[1]; Clark, David L. ^[2]; Keith, Jason M. ^[3]; Kozimor, Stosh A. ^[2]; ^[1]; Martin, Richard L. ^[2]; Shuh, David K. ^[1]; ^[4]; Tylisczcak, Tolek ^[1]; Wen, Xiao-dong ^[5]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Colgate University, Hamilton, NY (United States)
California State Polytechnic University, Pomona, CA (United States)
Chinese Academy of Sciences, Taiyuan (China)

We report that understanding the nature of covalent (band-like) vs ionic (atomic-like) electrons in metal oxides continues to be at the forefront of research in the physical sciences. In particular, the development of a coherent and quantitative model of bonding and electronic structure for the lanthanide dioxides, LnO₂ (Ln = Ce, Pr, and Tb), has remained a considerable challenge for both experiment and theory. Herein, relative changes in mixing between the O 2p orbitals and the Ln 4f and 5d orbitals in LnO₂ are evaluated quantitatively using O K-edge X-ray absorption spectroscopy (XAS) obtained with a scanning transmission X-ray microscope and density functional theory (DFT) calculations. For each LnO₂, the results reveal significant amounts of Ln 5d and O 2p mixing in the orbitals of t_2g (σ-bonding) and e_g (π-bonding) symmetry. The remarkable agreement between experiment and theory also shows that significant mixing with the O 2p orbitals occurs in a band derived from the 4f orbitals of a_2u symmetry (σ-bonding) for each compound. However, a large increase in orbital mixing is observed for PrO₂ that is ascribed to a unique interaction derived from the 4f orbitals of t_1u symmetry (σ- and π-bonding). Lastly, O K-edge XAS and DFT results are compared with complementary L₃-edge and M_5,4-edge XAS measurements and configuration interaction calculations, which shows that each spectroscopic approach provides evidence for ground state O 2p and Ln 4f orbital mixing despite inducing very different core-hole potentials in the final state.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC02-05CH11231; AC52-06NA25396; AC02-76SF00515

OSTI ID:: 1485070

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 49 Vol. 139; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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