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Identification of Four C-40 Isomers by Means of a Theoretical XPS/ NEXAFS Spectra Study
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Shandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China.
Shandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China..
Shandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China..
Shandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China..
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2018 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 122, no 20, p. 4750-4755Article in journal (Refereed) Published
Abstract [en]

XPS and NEXAFS spectra of four stable C-40 isomers [29(C-2), 31 (C-s), 38(D-2), and 39(D-sd)] 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-40 fullerene isomers. The NEXAFS showed obvious dependence on the four C-40 isomers, and XPS spectra are distinct for all four isomers, which can be employed to identify the four stable structures of C-40. 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.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2018. Vol. 122, no 20, p. 4750-4755
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Physical Chemistry
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URN: urn:nbn:se:kth:diva-230499DOI: 10.1021/acs.jpca.8b03079ISI: 000433403700007PubMedID: 29733610OAI: oai:DiVA.org:kth-230499DiVA, id: diva2:1218950
Note

QC 20180615

Available from: 2018-06-15 Created: 2018-06-15 Last updated: 2018-06-19Bibliographically approved

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Ma, Yong

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