Identification of Four C-40 Isomers by Means of a Theoretical XPS/ NEXAFS Spectra Study

Ma, Yong (author): KTH,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

Wang, Sheng-Yu (author): Shandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China.

Hu, Jing (author): Shandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China.

Zhang, Jun-Rong (author): Shandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China.

Lin, Juan (author): Shandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China.

Yang, Shu-Qiong (author): Shandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China.

Song, Xiu-Neng (author): Shandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China.

(creator_code:org_t)

2018-05-07
2018
English.
In: Journal of Physical Chemistry A. - : AMER CHEMICAL SOC. - 1089-5639 .- 1520-5215. ; 122:20, s. 4750-4755

Related links:: https://urn.kb.se/re...; show more...; https://doi.org/10.1...; show less...

Abstract Subject headings

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.

By the author/editor: Ma, Yong; Wang, Sheng-Yu; Hu, Jing; Zhang, Jun-Rong; Lin, Juan; Yang, Shu-Qiong; show more...; Song, Xiu-Neng; show less...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Theoretical Chem ...

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