Calculation of C 1s core-level shifts in poly(ethylene terephthalate) and comparison with x-ray photoelectron spectroscopy

被引：19
|
作者：
Travaly, Y
Vanderbilt, D
Gonze, X
机构：
[1] Rutgers State Univ, Dept Chem, Piscataway, NJ 08854 USA
[2] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA
[3] Univ Catholique Louvain, Unite PhysicoChim & Phys Mat, B-1348 Louvain, Belgium
来源：
PHYSICAL REVIEW B | 2000年 / 61卷 / 11期
关键词：
D O I：
10.1103/PhysRevB.61.7716
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Using a first-principle approach, we investigate the C 1s core-level shifts of poly(ethylene terephthalate). The geometrical structure of the polymer is first fully relaxed, then the C 1s 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.
引用
收藏
页码：7716 / 7721
页数：6
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