Dynamical core-hole screening in the x-ray absorption spectra of graphite, C-60, and carbon nanotubes: A first-principles electronic structure study
Publication year
2006Source
Physical Review. B, Condensed Matter and Materials Physics, 73, 7, (2006), pp. 075402-1-075402-8ISSN
Publication type
Article / Letter to editor

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Organization
Theory of Condensed Matter
Journal title
Physical Review. B, Condensed Matter and Materials Physics
Volume
vol. 73
Issue
iss. 7
Page start
p. 075402-1
Page end
p. 075402-8
Subject
Theory of Condensed MatterAbstract
We have implemented the effect of dynamical core-hole screening into a first principles electronic structure computational scheme. The method has been applied to the x-ray absorption spectrum of the carbon K-edge for graphite, fullerene C-60 molecules, and single-wall carbon nanotubes. We demonstrate that a theory that includes dynamic core-hole screening improves drastically the description of the experimental data in comparison with both initial- and final-state calculations. Most of the experimentally observed spectral features are well described by our theory, both regarding the position, shape, and relative intensity of the peaks.
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- Electronic publications [107155]
- Faculty of Science [33750]
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