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Theoretical Methods for Better Core Level Photoelectron Spectroscopy

Project description

Novel theoretical 'filtering' to manage spectral peaks and chemical signatures

Core-level spectroscopies are called so because they obtain element-specific information of the electronic structure based on the ejection of a core electron. X-ray photoelectron spectroscopy (XPS) is one of those techniques, and it is one of the most important tools for surface analysis. XPS measures the kinetic energies of photo-emitted electrons, but currently the spectral peaks produced can be difficult to interpret. Given its utility and widespread use, the EU-funded THEOCORPES project is enhancing the performance of XPS with the help of theoretical modelling to more accurately identify the chemical environment tested. The complementary modelling will help XPS users enhance the interpretation of their experimental results in numerous fields.


Core level X-ray Photoelectron Spectroscopy (XPS) is one of the most widely used experimental techniques in surface science and surface analysis. However, the interpretation of recorded spectra is challenging. Often the amount of chemical insight that XPS can provide is compromised by problems with assigning detected “peaks” to specific chemical environments. Theoretical modelling can provide an alternative means for determining the spectroscopic signature associated with a given chemical environment, and could therefore be used to overcome the long-standing peak-assignment problem.

In this project, the accuracy of existing theoretical methods for guiding the interpretation of XPS spectra will be tested, and new methods for predicting satellite peaks and simulating vibrational effects in core level XPS will be developed. In particular, the accuracy of the Δ-Self-Consistent-Field (ΔSCF) method will be tested for solids and surface species; the ΔSCF method will be combined with Time-Dependent Density Functional Theory (TDDFT) to predict satellite structures in core level photoemission spectra; and a fully quantum mechanical method based on the Density Functional Theory (DFT) and normal mode analysis will be developed for the simulation of vibrational effects in XPS.

Through the testing and development of computationally affordable theoretical methods, this study will provide impetus and justification for users of XPS to take full advantage of theoretical modelling when interpreting their experimental results. Several dissemination and communication activities have been planned to ensure that the theoretical work will reach its inteneded audience and ultimately help XPS users from a wide range of fields to gain greater insight into the systems that they study.


Net EU contribution
€ 154 193,28
Ulikooli 18
51005 Tartu

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Activity type
Higher or Secondary Education Establishments
Other funding
€ 0,00