First-principles estimation of core level shifts for Hf, Ta, W and Re

Daniel Wolverson; Benjamin Smith; Enrico Da Como; Charles Sayers; Gary Wan; Luca Pasquali; Mattia Catalan

doi:10.1021/acs.jpcc.2c00981

First-principles estimation of core level shifts for Hf, Ta, W and Re

Daniel Wolverson, Benjamin Smith, Enrico Da Como, Charles Sayers, Gary Wan, Luca Pasquali, Mattia Catalan

Research output: Contribution to journal › Article › peer-review

2 Citations (SciVal)

Abstract

A simple first-principles approach is used to estimate the core level shifts observed in X-ray photoelectron spectroscopy for the 4f electrons of Hf, Ta, W, and Re; these elements were selected because their 4f levels are relatively close to the Fermi energy. The approach is first tested by modeling the surface core level shifts of low-index surfaces of the four elemental metals, followed by its application to the well-studied material TaSe ₂in the commensurate charge density wave (CDW) phase, where agreement with experimental data is found to be good, showing that this approach can yield insights into modifications of the CDW. Finally, unterminated surface core level shifts in the hypothetical MXene Ta ₃C ₂are modeled, and the potential of XPS for the investigation of the surface termination of MXenes is demonstrated.

Original language	English
Pages (from-to)	9135-9142
Number of pages	8
Journal	Journal of Chemical Physics
Volume	126
Issue number	21
Early online date	24 May 2022
DOIs	https://doi.org/10.1021/acs.jpcc.2c00981
Publication status	Published - 2 Jun 2022

Bibliographical note

Funding Information:
Computational work was performed on the University of Bath’s High Performance Computing Facility and was also supported by the University of Bath Cloud Pilot Project and the EU Horizon 2020 OCRE project “Cloud funding for research”. Support for this work was provided by EPSRC grant EP/L015544. We acknowledge Elettra Sincrotrone Trieste for providing access to its synchrotron radiation facilities, and we thank Alexei Barinov, Viktor Kandyba, and Alessio Giampietri for assistance in using the Spectromicroscopy beamline during in-house research time. For the purpose of open access, the authors have applied a Creative Commons Attribution (CC-BY) licence to any Author Accepted Manuscript version arising. Representative input files for the calculations presented here are available free of charge at 10.15125/BATH-01109

Keywords

PdSe2
XPS
DFT
core level shifts
Photoelectron Spectroscopy

ASJC Scopus subject areas

Condensed Matter Physics

Access to Document

10.1021/acs.jpcc.2c00981Licence: CC BY

Cite this

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title = "First-principles estimation of core level shifts for Hf, Ta, W and Re",

abstract = "A simple first-principles approach is used to estimate the core level shifts observed in X-ray photoelectron spectroscopy for the 4f electrons of Hf, Ta, W, and Re; these elements were selected because their 4f levels are relatively close to the Fermi energy. The approach is first tested by modeling the surface core level shifts of low-index surfaces of the four elemental metals, followed by its application to the well-studied material TaSe 2in the commensurate charge density wave (CDW) phase, where agreement with experimental data is found to be good, showing that this approach can yield insights into modifications of the CDW. Finally, unterminated surface core level shifts in the hypothetical MXene Ta 3C 2are modeled, and the potential of XPS for the investigation of the surface termination of MXenes is demonstrated. ",

keywords = "PdSe2, XPS, DFT, core level shifts, Photoelectron Spectroscopy",

author = "Daniel Wolverson and Benjamin Smith and {Da Como}, Enrico and Charles Sayers and Gary Wan and Luca Pasquali and Mattia Catalan",

note = "Funding Information: Computational work was performed on the University of Bath{\textquoteright}s High Performance Computing Facility and was also supported by the University of Bath Cloud Pilot Project and the EU Horizon 2020 OCRE project “Cloud funding for research”. Support for this work was provided by EPSRC grant EP/L015544. We acknowledge Elettra Sincrotrone Trieste for providing access to its synchrotron radiation facilities, and we thank Alexei Barinov, Viktor Kandyba, and Alessio Giampietri for assistance in using the Spectromicroscopy beamline during in-house research time. For the purpose of open access, the authors have applied a Creative Commons Attribution (CC-BY) licence to any Author Accepted Manuscript version arising. Representative input files for the calculations presented here are available free of charge at 10.15125/BATH-01109 ",

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AU - Wolverson, Daniel

AU - Smith, Benjamin

AU - Da Como, Enrico

AU - Sayers, Charles

AU - Wan, Gary

AU - Pasquali, Luca

AU - Catalan, Mattia

N1 - Funding Information: Computational work was performed on the University of Bath’s High Performance Computing Facility and was also supported by the University of Bath Cloud Pilot Project and the EU Horizon 2020 OCRE project “Cloud funding for research”. Support for this work was provided by EPSRC grant EP/L015544. We acknowledge Elettra Sincrotrone Trieste for providing access to its synchrotron radiation facilities, and we thank Alexei Barinov, Viktor Kandyba, and Alessio Giampietri for assistance in using the Spectromicroscopy beamline during in-house research time. For the purpose of open access, the authors have applied a Creative Commons Attribution (CC-BY) licence to any Author Accepted Manuscript version arising. Representative input files for the calculations presented here are available free of charge at 10.15125/BATH-01109

PY - 2022/6/2

Y1 - 2022/6/2

N2 - A simple first-principles approach is used to estimate the core level shifts observed in X-ray photoelectron spectroscopy for the 4f electrons of Hf, Ta, W, and Re; these elements were selected because their 4f levels are relatively close to the Fermi energy. The approach is first tested by modeling the surface core level shifts of low-index surfaces of the four elemental metals, followed by its application to the well-studied material TaSe 2in the commensurate charge density wave (CDW) phase, where agreement with experimental data is found to be good, showing that this approach can yield insights into modifications of the CDW. Finally, unterminated surface core level shifts in the hypothetical MXene Ta 3C 2are modeled, and the potential of XPS for the investigation of the surface termination of MXenes is demonstrated.

AB - A simple first-principles approach is used to estimate the core level shifts observed in X-ray photoelectron spectroscopy for the 4f electrons of Hf, Ta, W, and Re; these elements were selected because their 4f levels are relatively close to the Fermi energy. The approach is first tested by modeling the surface core level shifts of low-index surfaces of the four elemental metals, followed by its application to the well-studied material TaSe 2in the commensurate charge density wave (CDW) phase, where agreement with experimental data is found to be good, showing that this approach can yield insights into modifications of the CDW. Finally, unterminated surface core level shifts in the hypothetical MXene Ta 3C 2are modeled, and the potential of XPS for the investigation of the surface termination of MXenes is demonstrated.

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JF - Journal of Chemical Physics

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ER -

First-principles estimation of core level shifts for Hf, Ta, W and Re

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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First-principles estimation of core level shifts for Hf, Ta, W and Re

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

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Dataset for "First-principles estimation of core level shifts for Hf, Ta, W and Re"

Cite this