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

doi:10.1063/1.5135595

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

Authors:

^[1]; Nelin, Connie J. ^[2]; Brundle, C. R. ^[3]; Lahiri, N. ^[4]; Ilton, Eugene S. ^[4];

^[4]

Department of Chemistry, University of North Texas, Denton, Texas 76203-5017, USA
Consultant, Austin, Texas 78730, USA
C. R. Brundle and Associates, Soquel, California 95073, USA
Pacific Northwest National Laboratory, Richland, Washington 99352, USA

Publication Date:: 2020-01-07

Sponsoring Org.:: USDOE

OSTI Identifier:: 1580784

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 1; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Bagus, Paul S., Nelin, Connie J., Brundle, C. R., Lahiri, N., Ilton, Eugene S., and Rosso, Kevin M. Analysis of the Fe 2p XPS for hematite α Fe 2 O 3 : Consequences of covalent bonding and orbital splittings on multiplet splittings.  United States: N. p., 2020. 
        Web.  doi:10.1063/1.5135595.

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                    Bagus, Paul S., Nelin, Connie J., Brundle, C. R., Lahiri, N., Ilton, Eugene S., & Rosso, Kevin M. Analysis of the Fe 2p XPS for hematite α Fe 2 O 3 : Consequences of covalent bonding and orbital splittings on multiplet splittings.  United States.  doi:10.1063/1.5135595.

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                    Bagus, Paul S., Nelin, Connie J., Brundle, C. R., Lahiri, N., Ilton, Eugene S., and Rosso, Kevin M. Tue .  
        "Analysis of the Fe 2p XPS for hematite α Fe 2 O 3 : Consequences of covalent bonding and orbital splittings on multiplet splittings".  United States.  doi:10.1063/1.5135595.

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@article{osti_1580784,

  title        = {Analysis of the Fe 2p XPS for hematite α Fe 2 O 3 : Consequences of covalent bonding and orbital splittings on multiplet splittings},

  author       = {Bagus, Paul S. and Nelin, Connie J. and Brundle, C. R. and Lahiri, N. and Ilton, Eugene S. and Rosso, Kevin M.},

  abstractNote = {},

  doi          = {10.1063/1.5135595},

  journal      = {Journal of Chemical Physics},

  number       = 1,

  volume       = 152,

  place        = {United States},

  year         = {2020},

  month        = {1}

}

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DOI: 10.1063/1.5135595

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

Citation Formats

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

XPS primary excitation spectra of Zn 2 p , Fe 2 p , and Ce 3 d from ZnO, α-Fe 2 O 3 , and CeO 2 journal, November 2018

Theory of X-Ray Satellites journal, April 1967

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An XPS study of intensity borrowing in core ionization of free and coordinated CO journal, November 1981

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The core electron binding energies of oxygen difluoride journal, January 1976

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Quantifying small changes in uranium oxidation states using XPS of a shallow core level journal, January 2017

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A new series for approximating Voigt functions journal, October 1994

A New Mechanism For XPS Line Broadening: The 2p-XPS of Ti(IV) journal, July 2018

Spin–orbit coupling in actinide cations journal, September 2012

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Koopmans' theorem for inner-shell ionization journal, October 1970

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

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

Energy dependence of the outer core-level multiplet structures in atomic Mn and Mn-containing compounds journal, November 1993

Phonon Broadening of X-Ray Photoemission Linewidths journal, October 1974

Calculation of multiplet structure of core p -vacancy levels journal, July 1974

Core and valence level photoemission studies of iron oxide surfaces and the oxidation of iron journal, November 1977

Intermediate coupling for core-level excited states: Consequences for X-Ray absorption spectroscopy journal, April 2015

Anomalous electron correlation due to near degeneracy effects: Low-lying ionic states of Ne and Ar journal, April 2006

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Atomic Many-Body Effects for the p -Shell Photoelectron Spectra of Transition Metals journal, March 2000

Self-Consistent Field, Including Exchange and Superposition of Configurations, with Some Results for Oxygen journal, July 1939

Relativistic quantum chemistry: the MOLFDIR program package journal, June 1994

3p—3d intershell correlation effects in transition metal ions journal, November 1993

On the rapid computation of matrix elements journal, January 1968

Evaluation of uncertainties in X-ray photoelectron spectroscopy intensities associated with different methods and procedures for background subtraction. I. Spectra for monochromatic Al X-ray journal, April 2009

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

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

The nature of the bonding of CN to metals and organic molecules
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XPS primary excitation spectra of Zn 2 p , Fe 2 p , and Ce 3 d from ZnO, α-Fe 2 O 3 , and CeO 2
journal, November 2018

Theory of X-Ray Satellites
journal, April 1967

A new analysis of X-ray adsorption branching ratios: Use of Russell–Saunders coupling
journal, April 2008

Surface-sensitive Fe $2 p$ photoemission spectra for α- ${Fe}_{2} O_{3} (0001) :$ The influence of symmetry and crystal-field strength
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Composition assessment of ferric oxide by accurate peak fitting of the Fe 2 p photoemission spectrum : Composition of ferric oxide by peak fitting the Fe 2
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First-Principles Fe L _2,3 -Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides
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Covalent bonding in heavy metal oxides
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Analysis of the Broadening of X-ray Photoelectron Spectroscopy Peaks for Ionic Crystals
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Relativistic Hamiltonians for Chemistry: A Primer
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Extracting Chemical Information from XPS Spectra: A Perspective
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Investigation of the phonon broadening of core levels in NaCl
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Quantifying small changes in uranium oxidation states using XPS of a shallow core level
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Calculation of multiplet structure of core $p$ -vacancy levels. II
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A new series for approximating Voigt functions
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A New Mechanism For XPS Line Broadening: The 2p-XPS of Ti(IV)
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Anomalous multiplet-splitting intensity ratios in $K$ -level x-ray photoemission spectra of NO and $O_{2}$
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Widths of the Atomic k–n7 Levels
journal, January 2001

Koopmans' theorem for inner-shell ionization
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Formation of Mn 3 O 4 ( 001 ) on MnO(001): Surface and interface structural stability
journal, October 2007

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

Cluster embedding of ionic systems: Point charges and extended ions
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Phonon Broadening of X-Ray Photoemission Linewidths
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Calculation of multiplet structure of core $p$ -vacancy levels
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Core and valence level photoemission studies of iron oxide surfaces and the oxidation of iron
journal, November 1977

Intermediate coupling for core-level excited states: Consequences for X-Ray absorption spectroscopy
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Anomalous electron correlation due to near degeneracy effects: Low-lying ionic states of Ne and Ar
journal, April 2006

Effects of covalency on the $p$ -shell photoemission of transition metals: $MnO$
journal, April 2006

Atomic Many-Body Effects for the $p$ -Shell Photoelectron Spectra of Transition Metals
journal, March 2000

Self-Consistent Field, Including Exchange and Superposition of Configurations, with Some Results for Oxygen
journal, July 1939

Relativistic quantum chemistry: the MOLFDIR program package
journal, June 1994

3p—3d intershell correlation effects in transition metal ions
journal, November 1993

On the rapid computation of matrix elements
journal, January 1968

Evaluation of uncertainties in X-ray photoelectron spectroscopy intensities associated with different methods and procedures for background subtraction. I. Spectra for monochromatic Al X-ray
journal, April 2009

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