Calculation of C 1s core-level shifts in poly„ethylene terephthalate... and comparison with x-ray photoelectron spectroscopy
نویسنده
چکیده
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.
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تاریخ انتشار 2000