Theoretical identification of seven C80 fullerene isomers by XPS and NEXAFS spectroscopy

• Published in: Physical chemistry chemical physics : PCCP Vol. 19; no. 48; pp. 32647 - 32654
• Main Authors: Song, Xiu-Neng, Hu, Jing, Wang, Sheng-Yu, Ma, Yong, Zhou, Yong, Wang, Chuan-Kui
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 13.12.2017
• Subjects: Density functional theory; Fine structure; Fullerenes; Isomers; Spectra; Spectrum analysis; X ray photoelectron spectroscopy; X-rays
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c7cp06543d

The carbon K-shell (1s) X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy of the seven isolated-pentagon-rule (IPR) isomers of fullerene C 80 have been calculated by means of density functional theory (DFT) theoretically. We have demonstrated the relationship between molecular structures and related X-ray spectroscopies. The dependence of the XPS spectra on the structures of the seven C 80 molecules is imperfect, while the NEXAFS spectra show strong dependence on the seven fullerene molecules, so the NEXAFS spectra can be employed to identify all of the studied isomers. The spectral components of different local environments have been explored in detail. The molecular geometries and C1s NEXAFS spectra of seven IPR-satisfying isomers of fullerene C 80 .