W 4f electron binding energies in amorphous W-B-C systems

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Publikace nespadá pod Ústav výpočetní techniky, ale pod Přírodovědeckou fakultu. Oficiální stránka publikace je na webu muni.cz.

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ŽENÍŠEK Jaroslav ONDRAČKA Pavel ČECHAL Jan SOUČEK Pavel HOLEC David VAŠINA Petr

Rok publikování 2022
Druh Článek v odborném periodiku
Časopis / Zdroj Applied Surface Science
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
www https://doi.org/10.1016/j.apsusc.2022.152824
Doi http://dx.doi.org/10.1016/j.apsusc.2022.152824
Klíčová slova X-ray Photoelectron Spectroscopy (XPS); Bonds; Amorphous materials; Atomistic model
Popis In this paper, we critically evaluate the applicability of the procedure proposed in [Mirzaei et al., Surf. Coat. Technol. 358 (2019) 843–849] which is based on the fitting of the XPS spectrum of amorphous W-B-C material into three components with fixed peak positions to get the relative amount of W-W, W-B, and W-C bonds. We show that W-W bonds substantially influence positions of the peak components. We have verified this assumption by generating a set of models of amorphous W-B-C with different compositions (W:B:C ratio) and calculating the W 4f core electron binding energies employing ab initio methods. This enabled us to formulate the relationship between the W 4f electron binding energies (BE) and the local atomic environments of W atoms. Our analysis confirms the expected W 4f chemical shifts in W-B-C caused by W-B and W-C bonds and reveals that W-W bonds shift the W 4f electronic states in the same direction as W-B bonds, which has substantial implications for the correct interpretation of the measured XPS spectra.
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