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Ma, YongKTH,Teoretisk kemi och biologi,Shandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China
(author)
Identification of Four C-40 Isomers by Means of a Theoretical XPS/ NEXAFS Spectra Study
- Article/chapterEnglish2018
Publisher, publication year, extent ...
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2018-05-07
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AMER CHEMICAL SOC,2018
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Numbers
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LIBRIS-ID:oai:DiVA.org:kth-230431
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-230431URI
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https://doi.org/10.1021/acs.jpca.8b03079DOI
Supplementary language notes
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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QC 20180615
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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.
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Added entries (persons, corporate bodies, meetings, titles ...)
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Wang, Sheng-YuShandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China.
(author)
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Hu, JingShandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China.
(author)
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Zhang, Jun-RongShandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China.
(author)
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Lin, JuanShandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China.
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Yang, Shu-QiongShandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China.
(author)
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Song, Xiu-NengShandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China.
(author)
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KTHTeoretisk kemi och biologi
(creator_code:org_t)
Related titles
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In:Journal of Physical Chemistry A: AMER CHEMICAL SOC122:20, s. 4750-47551089-56391520-5215
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