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Issue 48, 2017
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Theoretical identification of seven C80 fullerene isomers by XPS and NEXAFS spectroscopy

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Abstract

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 C80 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 C80 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.

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

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Publication details

The article was received on 25 Sep 2017, accepted on 24 Nov 2017 and first published on 24 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP06543D
Citation: Phys. Chem. Chem. Phys., 2017,19, 32647-32654
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    Theoretical identification of seven C80 fullerene isomers by XPS and NEXAFS spectroscopy

    X. Song, J. Hu, S. Wang, Y. Ma, Y. Zhou and C. Wang, Phys. Chem. Chem. Phys., 2017, 19, 32647
    DOI: 10.1039/C7CP06543D

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