Abstract
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) |
|---|---|
| Pages (from-to) | 7716-7721 |
| Number of pages | 6 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 61 |
| Issue number | 11 |
| DOIs | |
| State | Published - 2000 |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics