First-Principles Simulation of Soft X-Ray Spectroscopy
2012 (English)In: Huaxue jinzhan, ISSN 1005-281X, Vol. 24, no 6, 964-980 p.Article in journal (Refereed) Published
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.
first-principles, soft x-ray spectroscopy, x-ray photoelectron spectroscopy (XPS), x-ray absorption spectroscopy (XAS), x-ray emission spectroscopy (XES)
Physical Sciences Chemical Sciences
IdentifiersURN: urn:nbn:se:kth:diva-100613ISI: 000306379200008ScopusID: 2-s2.0-84866250095OAI: oai:DiVA.org:kth-100613DiVA: diva2:543983
QC 201208132012-08-132012-08-132012-08-13Bibliographically approved