- Organic Materials -
Theoretical X-ray Photoelectron and Auger Electron Spectra of Polymers by Density Functional Theory Approaches Using Model Molecules
2002 Volume 9 Issue 3 Pages 467-470
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2002 Volume 9 Issue 3 Pages 467-470
We propose a new approach for analysis of Auger electron spectra (AES) of polymers by density functional theory (DFT) calculations with the Slater’s transition state concept. Simulated AES and X-ray photoelectron spectra (XPS) of three polymers (PE, PcBD, and PS) by our DFT calculations using model dimers are in good accordance with the experimental ones. The combined analysis of AES and XPS can help us to clarify the electronic structure of polymers from the theoretical viewpoint.
