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Theoretical study o...
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 (författare)
- KTH,Teoretisk kemi och biologi
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- Hua, Weijie (författare)
- KTH,Teoretisk kemi och biologi
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Gao, Bin (författare)
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(creator_code:org_t)
- Elsevier BV, 2012
- 2012
- Engelska.
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Ingår i: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 539, s. 222-228
- Relaterad länk:
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https://urn.kb.se/re...
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visa fler...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- WALES TRANSFORMATION; FULLERENES; ENERGY; STONE; BUCKMINSTERFULLERENE; APPROXIMATION; STABILITY; EXCHANGE; SPECTRA
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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