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Theoretical identification of C34 isomers by XPS and NEXAFS spectra
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Shandong Normal University, China.
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2016 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 644, 111-116 p.Article in journal (Refereed) Published
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Abstract [en]

Six C34 isomers were theoretically identified by X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra. The XPS and NEXAFS spectra of K-edge for all non-equivalent carbon atoms were simulated by density functional theory method combined with the full core-hole potentials. The XPS spectra mainly showed dependence on the isomers with different symmetries. Strong isomer identification of the NEXAFS spectra for C34 was found and discussed in detail. Furthermore, the spectra components of carbon atoms with different local environment were explored. The NEXAFS spectra dependence on the local structure of fullerene was discussed as well.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 644, 111-116 p.
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Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-181435DOI: 10.1016/j.cplett.2015.11.047ISI: 000368264500001Scopus ID: 2-s2.0-84950283366OAI: oai:DiVA.org:kth-181435DiVA: diva2:900519
Note

QC 20160204

Available from: 2016-02-04 Created: 2016-02-02 Last updated: 2016-02-24Bibliographically approved

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