STUDY OF W-X BONDS IN AMORPHOUS W-B-C

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F21%3A00128616" target="_blank" >RIV/00216224:14310/21:00128616 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.37904/nanocon.2021.4380" target="_blank" >https://doi.org/10.37904/nanocon.2021.4380</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.37904/nanocon.2021.4380" target="_blank" >10.37904/nanocon.2021.4380</a>

Jazyk výsledku

angličtina

Název v původním jazyce

STUDY OF W-X BONDS IN AMORPHOUS W-B-C

Popis výsledku v původním jazyce

We examine the validity of assumptions commonly used for the analysis of bonds (bond fractions) in amorphous W-B-C systems by a deconvolution procedure applied on measured XPS profiles. We focus on the relationship between the chemical shift of 4f electronic states of W atoms and the relative amounts of W-X bonds (X=W, B, C). The bond fraction analysis of amorphous W-B-C assumes that the formation of binary W–B and W–C bonds leads to a shift of 4f electron binding energies to lower and higher values, respectively, due to the differences in the Pauling electronegativity of W, B and C. Different W-B-C compositions also lead to different relative amounts of W-W bonds but their effect on the chemical shift is usually neglected. To test these assumptions we generated amorphous W-B-C atomic model of W40B30C30 composition (atomic percent), calculated the W 4f core electron binding energies from ab initio methods and examined relationships between the W-X bonds and the chemical shift of 4f electron binding energies. Our analysis confirms the expected chemical shifts in W-B-C caused by W-C bonds. Additionally, we found a correlation between W-W bonds and W 4f electronic states and discuss its influence on the bond fraction analysis.

Název v anglickém jazyce

STUDY OF W-X BONDS IN AMORPHOUS W-B-C

Popis výsledku anglicky

We examine the validity of assumptions commonly used for the analysis of bonds (bond fractions) in amorphous W-B-C systems by a deconvolution procedure applied on measured XPS profiles. We focus on the relationship between the chemical shift of 4f electronic states of W atoms and the relative amounts of W-X bonds (X=W, B, C). The bond fraction analysis of amorphous W-B-C assumes that the formation of binary W–B and W–C bonds leads to a shift of 4f electron binding energies to lower and higher values, respectively, due to the differences in the Pauling electronegativity of W, B and C. Different W-B-C compositions also lead to different relative amounts of W-W bonds but their effect on the chemical shift is usually neglected. To test these assumptions we generated amorphous W-B-C atomic model of W40B30C30 composition (atomic percent), calculated the W 4f core electron binding energies from ab initio methods and examined relationships between the W-X bonds and the chemical shift of 4f electron binding energies. Our analysis confirms the expected chemical shifts in W-B-C caused by W-C bonds. Additionally, we found a correlation between W-W bonds and W 4f electronic states and discuss its influence on the bond fraction analysis.

Druh

D - Stať ve sborníku

CEP obor

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OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

13th International Conference on Nanomaterials - Research and Application, NANOCON 2021

ISBN

9788088365006

ISSN

2694-930X

e-ISSN

—

Počet stran výsledku

6

Strana od-do

442-447

Název nakladatele

TANGER Ltd.

Místo vydání

Ostrava

Místo konání akce

Brno

Datum konání akce

20. 10. 2021

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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