Theoretical identification of seven C₈₀ fullerene isomers by XPS and NEXAFS spectroscopy

Abstract

The carbon K-shell (1s) X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy of the seven isolated-pentagon-rule (IPR) isomers of fullerene C have been calculated by means of density functional theory (DFT) theoretically. We have demonstrated the relationship between molecular structures and related X-ray spectroscopies. The dependence of the XPS spectra on the structures of the seven C molecules is imperfect, while the NEXAFS spectra show strong dependence on the seven fullerene molecules, so the NEXAFS spectra can be employed to identify all of the studied isomers. The spectral components of different local environments have been explored in detail.

Fullerene Stability by Geometrical Thermodynamics

“…As another example, the seven isomers of C 80 that satisfy the “isolated pentagon rule” have been studied by Song et al . : they are markedly different shapes, belong to different symmetry groups, and may be chiral. Clearly, this present geometrical approach should be able to address the question of their expected relative abundance.…”

Geometric and electronic structures of pyrazine molecule chemisorbed on Si(100) surface by XPS and NEXAFS spectroscopy

“…Although the actual observed peak width is usually higher than 1 eV, we have chosen a finer FWHM value for a better distinction of the adsorption configurations. Our computational theories and methods have already been confirmed to be credible and accurate [38].…”

Identification of Four C40 Isomers by Means of a Theoretical XPS/NEXAFS Spectra Study

“…While XPS was in concert with the ionization procedure of the core electron, it mainly presented information on the core orbital. As yet, previous research has demonstrated that NEXAFS and XPS spectra can be efficiently applied for the identification of fullerene isomers. , …”

“…As yet, previous research has demonstrated that NEXAFS and XPS spectra can be efficiently applied for the identification of fullerene isomers. 10,11 In recent years, fullerenes with fewer carbon atoms than C 60 have attracted much attention of researchers due to the individual chemical qualities caused by small cages with higher curvatures. Violation of the isolated pentagon rule (IPR) 12 is attributed to inevitable adjacent pentagons, which lead to the small fullerenes being magical and elusive.…”