title: Theoretical Identification of Three C66Fullerene Isomers and Related Chlorinated Derivatives by X-ray Photoelectron Spectroscopy and Near-edge X-ray Absorption Fine Structure Spectroscopy.
abstract: C 1s X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra for three C66fullerene isomers and related chlorinated species have been calculated by density functional theory (DFT) method. The XPS spectra show isomer dependence for the three pristine C66isomers but not for the chlorinated species. The NEXAFS spectra exhibit strong dependence on the structures of all the investigated molecules and thus can be well employed to identify the three C66fullerene isomers and related chlorinated species. Both XPS and NEXAFS spectra of the chlorinated species present significant variations compared with the pristine fullerenes. The spectral components for carbon atoms of different local environments have been explored as well. The spectra for the carbon atoms connecting to chlorine atoms exhibit a significant blue shift compared to the others.
authors.affiliation: School of Physics and Electronics, Shandong Normal University , 250014 Jinan, People's Republic of China.
authors.forename: Xiu-Neng
authors.initials: XN
authors.lastname: Song
authors.affiliation: School of Physics and Electronics, Shandong Normal University , 250014 Jinan, People's Republic of China.
authors.forename: Guang-Wei
authors.initials: GW
authors.lastname: Wang
authors.affiliation: School of Physics and Electronics, Shandong Normal University , 250014 Jinan, People's Republic of China.|Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology , S-106 91 Stockholm, Sweden.
authors.forename: Yong
authors.initials: Y
authors.lastname: Ma
authors.affiliation: School of Physics and Electronics, Shandong Normal University , 250014 Jinan, People's Republic of China.
authors.forename: Shou-Zhen
authors.initials: SZ
authors.lastname: Jiang
authors.affiliation: School of Physics and Electronics, Shandong Normal University , 250014 Jinan, People's Republic of China.
authors.forename: Wei-Wei
authors.initials: WW
authors.lastname: Yue
authors.affiliation: School of Physics and Electronics, Shandong Normal University , 250014 Jinan, People's Republic of China.
authors.forename: Chuan-Kui
authors.initials: CK
authors.lastname: Wang
authors.affiliation: Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology , S-106 91 Stockholm, Sweden.|Department of Chemical Physics, University of Science and Technology of China , 230026 Hefei, People's Republic of China.
authors.forename: Yi
authors.identifier: http://orcid.org/0000-0003-0007-0394
authors.initials: Y
authors.lastname: Luo