AI Article Synopsis
- Theoretical investigations of four stable carbon isomers used density functional theory and a full core hole potential method to simulate their XPS and NEXAFS spectra.
- The NEXAFS spectra showed clear differences among the isomers, and distinct XPS spectra were found for each, allowing for identification of the stable structures.
- The study further examined the individual spectral components and explored how they relate to the local structures of the carbon atoms in these fullerene isomers.
Article Abstract
XPS and NEXAFS spectra of four stable C isomers [29( C), 31( C ), 38( D), and 39( D)] have been investigated theoretically. We combined density functional theory and the full core hole potential method to simulate C 1s XPS and NEXAFS spectra for nonequivalent carbon atoms of four stable C fullerene isomers. The NEXAFS showed obvious dependence on the four C isomers, and XPS spectra are distinct for all four isomers, which can be employed to identify the four stable structures of C. Furthermore, the individual components of the spectra according to different categories have been investigated, and the relationship between the spectra and the local structures of C atoms was also explored.
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| http://dx.doi.org/10.1021/acs.jpca.8b03079 | DOI Listing |
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