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

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)

QC 20180615
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.

Wang, Sheng-YuShandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China. (author)
Hu, JingShandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China. (author)
Zhang, Jun-RongShandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China. (author)
Lin, JuanShandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China. (author)
Yang, Shu-QiongShandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China. (author)
Song, Xiu-NengShandong Normal Univ, Sch Phys & Elect, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China. (author)
KTHTeoretisk kemi och biologi (creator_code:org_t)

In:Journal of Physical Chemistry A: AMER CHEMICAL SOC122:20, s. 4750-47551089-56391520-5215

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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