Theoretical study of two I-h-symmetry-breaking C-60 isomers and their chlorinated species in core-excited and ground states

• 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

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