Using a first-principle approach, we investigate the C (Formula presented) core-level shifts of poly(ethylene terephthalate). The geometrical structure of the polymer is first fully relaxed, then the C (Formula presented) 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.
|Original language||English (US)|
|Number of pages||6|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 2000|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics