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First-Principles Estimation of Core Level Shifts for Hf, Ta, W, and Re
[Image: see text] 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...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9169058/ https://www.ncbi.nlm.nih.gov/pubmed/35686223 http://dx.doi.org/10.1021/acs.jpcc.2c00981 |
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author | Wolverson, Daniel Smith, Benjamin Da Como, Enrico Sayers, Charles Wan, Gary Pasquali, Luca Cattelan, Mattia |
author_facet | Wolverson, Daniel Smith, Benjamin Da Como, Enrico Sayers, Charles Wan, Gary Pasquali, Luca Cattelan, Mattia |
author_sort | Wolverson, Daniel |
collection | PubMed |
description | [Image: see text] 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(2) in 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(3)C(2) are modeled, and the potential of XPS for the investigation of the surface termination of MXenes is demonstrated. |
format | Online Article Text |
id | pubmed-9169058 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-91690582022-06-07 First-Principles Estimation of Core Level Shifts for Hf, Ta, W, and Re Wolverson, Daniel Smith, Benjamin Da Como, Enrico Sayers, Charles Wan, Gary Pasquali, Luca Cattelan, Mattia J Phys Chem C Nanomater Interfaces [Image: see text] 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(2) in 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(3)C(2) are modeled, and the potential of XPS for the investigation of the surface termination of MXenes is demonstrated. American Chemical Society 2022-05-24 2022-06-02 /pmc/articles/PMC9169058/ /pubmed/35686223 http://dx.doi.org/10.1021/acs.jpcc.2c00981 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Wolverson, Daniel Smith, Benjamin Da Como, Enrico Sayers, Charles Wan, Gary Pasquali, Luca Cattelan, Mattia First-Principles Estimation of Core Level Shifts for Hf, Ta, W, and Re |
title | First-Principles Estimation of Core Level Shifts for
Hf, Ta, W, and Re |
title_full | First-Principles Estimation of Core Level Shifts for
Hf, Ta, W, and Re |
title_fullStr | First-Principles Estimation of Core Level Shifts for
Hf, Ta, W, and Re |
title_full_unstemmed | First-Principles Estimation of Core Level Shifts for
Hf, Ta, W, and Re |
title_short | First-Principles Estimation of Core Level Shifts for
Hf, Ta, W, and Re |
title_sort | first-principles estimation of core level shifts for
hf, ta, w, and re |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9169058/ https://www.ncbi.nlm.nih.gov/pubmed/35686223 http://dx.doi.org/10.1021/acs.jpcc.2c00981 |
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