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First-Principles Simulation of Soft X-Ray Spectroscopy
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-6706-651X
2012 (English)In: Huaxue jinzhan, ISSN 1005-281X, Vol. 24, no 6, 964-980 p.Article in journal (Refereed) Published
Abstract [en]

Soft x-ray spectroscopy represents a category of instrumental techniques to effectively probe the electronic and chemical structure of molecules, surfaces, and a variety of complexes by core excitations or de-excitations. The basic computational methods, based on the density functional theory, for different absorption and emission processes are reviewed in this paper. Special attention has been paid to the practical implementations and applications of different methods. Details on the simulations of commonly used K-edge x-ray photoelectron, absorption, and emission spectra for a wide range of illustrative examples including molecules, fullerenes, carbon nanotubes, graphenes and DNA, are provided.

Place, publisher, year, edition, pages
2012. Vol. 24, no 6, 964-980 p.
Keyword [en]
first-principles, soft x-ray spectroscopy, x-ray photoelectron spectroscopy (XPS), x-ray absorption spectroscopy (XAS), x-ray emission spectroscopy (XES)
National Category
Physical Sciences Chemical Sciences
URN: urn:nbn:se:kth:diva-100613ISI: 000306379200008ScopusID: 2-s2.0-84866250095OAI: diva2:543983
QC 20120813Available from: 2012-08-13 Created: 2012-08-13 Last updated: 2012-08-13Bibliographically approved

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