Theoretical studies on the structural and spectral properties of two specific C₅₄ isomers and the chlorinated species C₅₄Cl₈.

ABSTRACT: X-ray photoelectron (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra as well as the ground-state electronic/geometrical structures of ^#540C₅₄ captured in experiment and the most controversial isomer ^#369C₅₄ (C _2v- and C _s-symmetry, respectively) have been calculated at the density functional theory (DFT) level. After chlorination, significant changes were observed in the electronic structure and X-ray spectra. Both XPS and NEXAFS spectra showed strong isomer dependence. The results indicated that the "fingerprints" in the X-ray spectra afforded an effective way to identify the fullerene isomers mentioned above. Ultraviolet-visible (UV-Vis) absorption spectroscopy of C₅₄Cl₈

SUBMITTER: Song X 

PROVIDER: S-EPMC9086327 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature