Abstract
Using a first-principle approach, we investigate the C core-level shifts of poly(ethylene terephthalate). The geometrical structure of the polymer is first fully relaxed, then the C core-level shifts are obtained using an approach that includes core-hole relaxation. We compute shifts without geometry relaxation of the excited system, as well as with this relaxation, and find that one of the relative core-level shifts is affected by as much as 0.7 eV by this choice. We compare our ab initio core-level shifts with experimental x-ray photoelectron spectroscopy measurements.
- Received 22 July 1999
DOI:https://doi.org/10.1103/PhysRevB.61.7716
©2000 American Physical Society