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  • Qi, Jiayuan, et al. (author)
  • Theoretical study of two I-h-symmetry-breaking C-60 isomers and their chlorinated species in core-excited and ground states
  • 2012
  • In: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 539, s. 222-228
  • Journal article (peer-reviewed)abstract
    • X-ray photoelectron (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra, as well as ground-state electronic/geometrical structures of two I-h-symmetry-breaking C-60 isomers (C2v- and C-s-symmetry, respectively) and their chlorinated species have been simulated at the density functional theory level. Effective changes in the electronic structure and simulated X-ray spectra have been observed after chlorination. Both spectra show strong isomer dependence, therefore the 'fingerprints' in the X-ray spectra provide a valuable way for isomer identification in further experimental and theoretical studies.
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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Hua, Weijie (1)
Gao, Bin (1)
Qi, Jiayuan (1)
University
Royal Institute of Technology (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
2012 (1)

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