Theoretical Methods for Better Core Level Photoelectron Spectroscopy

Projektinformationen

THEOCORPES

ID Finanzhilfevereinbarung: 892943

DOI

10.3030/892943

Projekt abgeschlossen

EK-Unterschriftsdatum 4 März 2020

Startdatum 1 August 2021

Enddatum 30 August 2023

Finanziert unter

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Gesamtkosten

€ 154 193,28

EU-Beitrag

€ 154 193,28

Koordiniert durch

TARTU ULIKOOL
Estonia

Periodic Reporting for period 1 - THEOCORPES (Theoretical Methods for Better Core Level Photoelectron Spectroscopy)

Berichtszeitraum: 2021-08-01 bis 2023-07-31

Zusammenfassung vom Kontext und den Gesamtzielen des Projekts

Core level X-ray Photoelectron Spectroscopy (XPS) is an analytical technique for determining the chemical compositions of surfaces. It is widely used in both the academia and the industry. XPS is one of the primary methods used to study the fundamental mechanisms of processes such as heterogeneous catalysis, corrosion, and the preparation of protective or functional surface coatings. However, the analysis of recorded XPS spectra is sometimes very challenging. The aim of this project was to develop new and improved computational methods for modelling core level XPS, to enable XPS users to extract more useful information from their measurements.

Arbeit, die ab Beginn des Projekts bis zum Ende des durch den Bericht erfassten Berichtszeitraums geleistet wurde, und die wichtigsten bis dahin erzielten Ergebnisse

This project was mainly focused on developing and extending the scope of the Δ-Self-Consistent-Field (ΔSCF) method for predicting core electron binding energies. In particular, work has been underway to enable ΔSCF calculations of core electron binding energies in a wider range of chemical elements that what was previously possible. Another key aim has been to further develop computational methods for modelling core level XPS in solids. In addition, together with collaborators, the ΔSCF approach and other computational methods have been used to aid the analysis and interpretation of experimental XPS measurements.

Fortschritte, die über den aktuellen Stand der Technik hinausgehen und voraussichtliche potenzielle Auswirkungen (einschließlich der bis dato erzielten sozioökonomischen Auswirkungen und weiter gefassten gesellschaftlichen Auswirkungen des Projekts)

(i) The prediction of absolute core electron binding energies in elements of the first transition series has been demonstrated. (ii) An improved method for predicting absolute core electron binding energies in solids has been presented – this method combines the ΔSCF approach with the GW method from many-body perturbation theory. (iii) Computational methods have been used to analyze in detail the photoelectron spectrum of tungsten metal. (iv) In collaboration with J. Lischner from Imperial College London, an approach for predicting X-ray absorption spectra (XAS) of molecules that combines the ΔSCF approach with time-dependent density functional theory has been developed. (v) Results from this project have been presented at major international conferences and workshops including the 2023 March meeting of the American Physical Society, the Psi-k 2022 conference in Lausanne, and the Faraday discussion on photoelectron spectroscopy and the future of surface analysis, London 2022.

Graphical abstract of Kahk et al., J. Chem. Theory Comput. 19, 3276 (2023)