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Theoretical Isomer Identification of Three C-56 Fullerenes and Their Chlorinated Derivatives by XPS and NEXAFS Spectra
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Shandong Normal Univ, Peoples R China.
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2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 25, 13779-13786 p.Article in journal (Refereed) PublishedText
Abstract [en]

The C Is X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy for three C-56 fullerene isomers and their chlorinated derivatives have been theoretically simulated by means of density functional theory (DFT). Compared with XPS, the NEXAFS spectra present remarkable dependence on the structures of all the studied molecules and thus can be used to identify the three C-56 isomers and chlorinated species. The spectra of the chlorinated species present significant variations compared with the pristine fullerenes. The spectral components of carbon atoms of different local environment have been investigated as well. The spectra of carbons saturated by chlorine atoms exhibit a shift toward higher energies compared with the others.

Place, publisher, year, edition, pages
2016. Vol. 120, no 25, 13779-13786 p.
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-190505DOI: 10.1021/acs.jpcc.6b01776ISI: 000379456800054OAI: diva2:953615

QC 20160818

Available from: 2016-08-18 Created: 2016-08-12 Last updated: 2016-08-18Bibliographically approved

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Ma, YongLuo, Yi
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