Covalent bonding in heavy metal oxides

Bagus, Paul S.; Nelin, Connie J.; Hrovat, Dave A.; Ilton, Eugene S.

doi:10.1063/1.4979018

Title: Covalent bonding in heavy metal oxides

Abstract

Novel theoretical methods were used in this work to quantify the magnitude and the energetic contributions of 4f/5f-O2p and 5d/6d-O2p interactions to covalent bonding in lanthanide and actinide oxides. Although many analyses have neglected the involvement of the frontier d orbitals, the present study shows that f and d covalency are of comparable importance. Two trends are identified. As is expected, the covalent mixing is larger when the nominal oxidation state is higher. More subtly, the importance of the nf covalent mixing decreases sharply relative to (n+1)d as the nf occupation increases. Atomic properties of the metal cations that drive these trends are identified.

Authors:

^[1]; Nelin, Connie J. ^[2];

^[1]; Ilton, Eugene S. ^[3]

Univ. of North Texas, Denton, TX (United States). Center for Advanced Scientific Computing and Modeling (CASCaM) and Dept. of Chemistry
Consultant, Austin, TX (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Publication Date:: Tue Apr 04 00:00:00 EDT 2017

Research Org.:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

OSTI Identifier:: 1372960

Report Number(s):: PNNL-SA-123570
Journal ID: ISSN 0021-9606; KC0302060

Grant/Contract Number:: AC05-76RL01830

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 146; Journal Issue: 13; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Bagus, Paul S., Nelin, Connie J., Hrovat, Dave A., and Ilton, Eugene S. Covalent bonding in heavy metal oxides.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4979018.

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                    Bagus, Paul S., Nelin, Connie J., Hrovat, Dave A., & Ilton, Eugene S. Covalent bonding in heavy metal oxides.  United States.  https://doi.org/10.1063/1.4979018

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                    Bagus, Paul S., Nelin, Connie J., Hrovat, Dave A., and Ilton, Eugene S. Tue .  
"Covalent bonding in heavy metal oxides".  United States.  https://doi.org/10.1063/1.4979018.  https://www.osti.gov/servlets/purl/1372960.

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@article{osti_1372960,

  title        = {Covalent bonding in heavy metal oxides},

  author       = {Bagus, Paul S. and Nelin, Connie J. and Hrovat, Dave A. and Ilton, Eugene S.},

  abstractNote = {Novel theoretical methods were used in this work to quantify the magnitude and the energetic contributions of 4f/5f-O2p and 5d/6d-O2p interactions to covalent bonding in lanthanide and actinide oxides. Although many analyses have neglected the involvement of the frontier d orbitals, the present study shows that f and d covalency are of comparable importance. Two trends are identified. As is expected, the covalent mixing is larger when the nominal oxidation state is higher. More subtly, the importance of the nf covalent mixing decreases sharply relative to (n+1)d as the nf occupation increases. Atomic properties of the metal cations that drive these trends are identified.},

  doi          = {10.1063/1.4979018},

  journal      = {Journal of Chemical Physics},

  number       = 13,

  volume       = 146,

  place        = {United States},

  year         = {Tue Apr 04 00:00:00 EDT 2017},

  month        = {Tue Apr 04 00:00:00 EDT 2017}

}

Copy to clipboard

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Works referencing / citing this record:

Theoretical insight into the magnetic circular dichroism of uranium N _6,7 ‐edge X‐ray absorption
journal, October 2019

Ramanantoanina, Harry; Gruden, Maja
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Extracting Chemical Information from XPS Spectra: A Perspective
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The role of the 5f valence orbitals of early actinides in chemical bonding
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Analysis of X-ray adsorption edges: L _2,3 edge of FeCl ₄ ⁻
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Cluster embedding of ionic systems: Point charges and extended ions
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Bagus, Paul S.; Sassi, Michel J.; Rosso, Kevin M.
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Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping
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Kettner, Miroslav; Duchoň, Tomáš; Wolf, Matthew J.
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Analysis of the Fe 2p XPS for hematite α Fe ₂ O ₃ : Consequences of covalent bonding and orbital splittings on multiplet splittings
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Title: Covalent bonding in heavy metal oxides

Abstract

Citation Formats

The nature of the bonding of CN to metals and organic molecules journal, August 1987

Diatomic molecules between very heavy elements of group 13 and group 17: A study of relativistic effects on bonding journal, August 2001

Cluster study of the neutron-scattering form factor for antiferromagnetic KNiF 3 and NiO journal, June 1994

Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces journal, June 1992

Electronic Population Analysis on LCAO‐MO Molecular Wave Functions. III. Effects of Hybridization on Overlap and Gross AO Populations journal, December 1955

Electronic Population Analysis on LCAO‐MO Molecular Wave Functions. IV. Bonding and Antibonding in LCAO and Valence‐Bond Theories journal, December 1955

Natural population analysis journal, July 1985

Covalent interactions in oxides journal, June 2014

Natural localized molecular orbitals journal, August 1985

Self-Consistent Field Theory for Open Shells of Electronic Systems journal, April 1960

Determining Relative f and d Orbital Contributions to M–Cl Covalency in MCl 6 2– (M = Ti, Zr, Hf, U) and UOCl 5 – Using Cl K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory journal, March 2012

The origin of hydrogen bonding. An energy decomposition study journal, March 1977

Final state effects for the core-level XPS spectra of NiO journal, May 1993

Electronic Structure, Excited States, and Photoelectron Spectra of Uranium, Thorium, and Zirconium Bis(Ketimido) Complexes (C 5 R 5 ) 2 M[−NCPh 2 ] 2 (M = Th, U, Zr; R = H, CH 3 ) journal, June 2005

The metal–carbonyl bond in Ni(CO) 4 and Fe(CO) 5 : A clear‐cut analysis journal, December 1984

Theoretical modeling of the uranium 4f XPS for U(VI) and U(IV) oxides journal, December 2013

Properties of Atoms in Molecules: Atoms Forming Molecules journal, March 2000

Many Body Effects in Core Level Spectra of Lanthanum Compounds journal, April 1987

Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method journal, May 2009

Theoretical analysis of the U L 3 -edge NEXAFS in U oxides journal, January 2014

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies journal, March 2016

Electronic Population Analysis of Molecular Wavefunctions journal, May 1967

Frozen fragment reduced variational space analysis of hydrogen bonding interactions. Application to the water dimer journal, August 1987

Spin–orbit coupling in actinide cations journal, September 2012

Effective core potential methods for the lanthanides journal, April 1993

Covalency in f-element complexes journal, January 2013

The interpretation of XPS spectra: Insights into materials properties journal, June 2013

Titration of Ce 3 + Ions in the CeO 2 ( 111 ) Surface by Au Adatoms journal, November 2013

Systematic Analysis of 4 f Core Photoemission Spectra in Actinide Oxides journal, January 1991

Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations journal, February 2016

A crystal field calculation in uranium dioxide journal, November 1966

Theoretical analysis of the bonding of oxygen to Cu(100) journal, December 1990

A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al 4 CO and Al 4 NH 3 journal, May 1984

Charge transfer satellites and multiplet splitting in X-ray photoemission spectra of late transition metal halides journal, June 1992

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies journal, October 1955

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I journal, October 1955

Theoretical insight into the magnetic circular dichroism of uranium N 6,7 ‐edge X‐ray absorption journal, October 2019

Extracting Chemical Information from XPS Spectra: A Perspective journal, May 2018

The role of the 5f valence orbitals of early actinides in chemical bonding journal, July 2017

Consequences of realistic embedding for the L 2,3 edge XAS of α-Fe 2 O 3 journal, January 2018

Analysis of X-ray adsorption edges: L 2,3 edge of FeCl 4 − journal, December 2017

Cluster embedding of ionic systems: Point charges and extended ions journal, July 2019

Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping journal, July 2019

Analysis of the Fe 2p XPS for hematite α Fe 2 O 3 : Consequences of covalent bonding and orbital splittings on multiplet splittings journal, January 2020

The role of the 5f valence orbitals of early actinides in chemical bonding text, January 2017

The nature of the bonding of CN to metals and organic molecules
journal, August 1987

Diatomic molecules between very heavy elements of group 13 and group 17: A study of relativistic effects on bonding
journal, August 2001

Cluster study of the neutron-scattering form factor for antiferromagnetic ${KNiF}_{3}$ and NiO
journal, June 1994

Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces
journal, June 1992

Electronic Population Analysis on LCAO‐MO Molecular Wave Functions. III. Effects of Hybridization on Overlap and Gross AO Populations
journal, December 1955

Electronic Population Analysis on LCAO‐MO Molecular Wave Functions. IV. Bonding and Antibonding in LCAO and Valence‐Bond Theories
journal, December 1955

Natural population analysis
journal, July 1985

Covalent interactions in oxides
journal, June 2014

Natural localized molecular orbitals
journal, August 1985

Self-Consistent Field Theory for Open Shells of Electronic Systems
journal, April 1960

Determining Relative f and d Orbital Contributions to M–Cl Covalency in MCl ₆ ^2– (M = Ti, Zr, Hf, U) and UOCl ₅ ^– Using Cl K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory
journal, March 2012

The origin of hydrogen bonding. An energy decomposition study
journal, March 1977

Final state effects for the core-level XPS spectra of NiO
journal, May 1993

Electronic Structure, Excited States, and Photoelectron Spectra of Uranium, Thorium, and Zirconium Bis(Ketimido) Complexes (C ₅ R ₅ ) ₂ M[−NCPh ₂ ] ₂ (M = Th, U, Zr; R = H, CH ₃ )
journal, June 2005

The metal–carbonyl bond in Ni(CO) ₄ and Fe(CO) ₅ : A clear‐cut analysis
journal, December 1984

Theoretical modeling of the uranium 4f XPS for U(VI) and U(IV) oxides
journal, December 2013

Properties of Atoms in Molecules: Atoms Forming Molecules
journal, March 2000

Many Body Effects in Core Level Spectra of Lanthanum Compounds
journal, April 1987

Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method
journal, May 2009

Theoretical analysis of the U L ₃ -edge NEXAFS in U oxides
journal, January 2014

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies
journal, March 2016

Electronic Population Analysis of Molecular Wavefunctions
journal, May 1967

Frozen fragment reduced variational space analysis of hydrogen bonding interactions. Application to the water dimer
journal, August 1987

Spin–orbit coupling in actinide cations
journal, September 2012

Effective core potential methods for the lanthanides
journal, April 1993

Covalency in f-element complexes
journal, January 2013

The interpretation of XPS spectra: Insights into materials properties
journal, June 2013

Titration of ${Ce}^{3 +}$ Ions in the ${CeO}_{2} (111)$ Surface by Au Adatoms
journal, November 2013

Systematic Analysis of 4 f Core Photoemission Spectra in Actinide Oxides
journal, January 1991

Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations
journal, February 2016

A crystal field calculation in uranium dioxide
journal, November 1966

Theoretical analysis of the bonding of oxygen to Cu(100)
journal, December 1990

A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al ₄ CO and Al ₄ NH ₃
journal, May 1984

Charge transfer satellites and multiplet splitting in X-ray photoemission spectra of late transition metal halides
journal, June 1992

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
journal, October 1955

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
journal, October 1955

Theoretical insight into the magnetic circular dichroism of uranium N _6,7 ‐edge X‐ray absorption
journal, October 2019

Extracting Chemical Information from XPS Spectra: A Perspective
journal, May 2018

The role of the 5f valence orbitals of early actinides in chemical bonding
journal, July 2017

Consequences of realistic embedding for the L _2,3 edge XAS of α-Fe ₂ O ₃
journal, January 2018

Analysis of X-ray adsorption edges: L _2,3 edge of FeCl ₄ ⁻
journal, December 2017

Cluster embedding of ionic systems: Point charges and extended ions
journal, July 2019

Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping
journal, July 2019

Analysis of the Fe 2p XPS for hematite α Fe ₂ O ₃ : Consequences of covalent bonding and orbital splittings on multiplet splittings
journal, January 2020

The role of the 5f valence orbitals of early actinides in chemical bonding
text, January 2017