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

This content will become publicly available on January 2, 2021

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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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
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Effects of covalency on the $p$ -shell photoemission of transition metals: $MnO$
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This content will become publicly available on January 2, 2021

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

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

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 journal, August 2016

First-Principles Fe L 2,3 -Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides journal, October 2017

Covalent bonding in heavy metal oxides journal, April 2017

Analysis of the Broadening of X-ray Photoelectron Spectroscopy Peaks for Ionic Crystals journal, June 2011

Covalent interactions in oxides journal, June 2014

Relativistic Hamiltonians for Chemistry: A Primer journal, November 2011

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

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

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

Investigation of the phonon broadening of core levels in NaCl journal, March 1977

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

Widths of the Atomic k–n7 Levels journal, January 2001

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

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 journal, July 2019

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

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

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

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

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
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

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

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
journal, August 2016

First-Principles Fe L _2,3 -Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides
journal, October 2017

Covalent bonding in heavy metal oxides
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Analysis of the Broadening of X-ray Photoelectron Spectroscopy Peaks for Ionic Crystals
journal, June 2011

Covalent interactions in oxides
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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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An XPS study of intensity borrowing in core ionization of free and coordinated CO
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Analysis of X-ray adsorption edges: L _2,3 edge of FeCl ₄ ⁻
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journal, March 1977

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A New Mechanism For XPS Line Broadening: The 2p-XPS of Ti(IV)
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The interpretation of XPS spectra: Insights into materials properties
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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: $MnO$
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Self-Consistent Field, Including Exchange and Superposition of Configurations, with Some Results for Oxygen
journal, July 1939

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journal, June 1994

On the rapid computation of matrix elements
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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
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