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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
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- Qi, Jiayuan (author)
- KTH,Teoretisk kemi och biologi
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- Hua, Weijie (author)
- KTH,Teoretisk kemi och biologi
- Gao, Bin (author)
- (creator_code:org_t)
- Elsevier BV, 2012
- 2012
- English.
- In: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 539, s. 222-228
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- WALES TRANSFORMATION; FULLERENES; ENERGY; STONE; BUCKMINSTERFULLERENE; APPROXIMATION; STABILITY; EXCHANGE; SPECTRA
Publication and Content Type
- ref (subject category)
- art (subject category)
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