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Title: On the prediction of core level binding energies in molecules, surfaces and solids
Author: Viñes Solana, Francesc
Sousa Romero, Carmen
Illas i Riera, Francesc
Keywords: Espectroscòpia de raigs X
Teoria del funcional de densitat
X-ray spectroscopy
Density functionals
Issue Date: 12-Mar-2018
Publisher: Royal Society of Chemistry
Abstract: Core level binding energies, directly measured by X-ray photoelectron spectroscopy (XPS), provide unique information regarding the chemical environment of atoms in a given system. However, interpretation of XPS in extended systems may not be straightforward and requires assistance from theory. The different state-of-the-art theoretical methods commonly used to approach core level binding energies and their shifts with respect to a given reference are reviewed and critically assessed with special emphasis on recently developed theoretical methods and with a focus on future applications in materials and surface sciences.
Note: Versió postprint del document publicat a:
It is part of: Physical Chemistry Chemical Physics, 2018, vol. 20, p. 8403-8410
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ISSN: 1463-9076
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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