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