Dynamical core-hole screening in the x-ray absorption spectra of graphite, C60, and carbon nanotubes: A first-principles electronic structure study

Abstract

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 C60 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. © 2006 The American Physical Society.