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- Qi, Jiayuan, et al.
(författare)
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Theoretical study of two I-h-symmetry-breaking C-60 isomers and their chlorinated species in core-excited and ground states
- 2012
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Ingår i: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 539, s. 222-228
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Tidskriftsartikel (refereegranskat)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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