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 TaSe2 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 Ta3C2 are modeled, and the potential of XPS for the investigation of the surface termination of MXenes is demonstrated.

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. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - 126:21(2022), pp. 9135-9142. [10.1021/acs.jpcc.2c00981]

First-Principles Estimation of Core Level Shifts for Hf, Ta, W, and Re

Pasquali, Luca;
2022

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 TaSe2 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 Ta3C2 are modeled, and the potential of XPS for the investigation of the surface termination of MXenes is demonstrated.
126
21
9135
9142
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. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - 126:21(2022), pp. 9135-9142. [10.1021/acs.jpcc.2c00981]
Wolverson, Daniel; Smith, Benjamin; Da Como, Enrico; Sayers, Charles; Wan, Gary; Pasquali, Luca; Cattelan, Mattia
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/1283698
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