Electronic structure of C60F36 studied by quantum-chemical modeling of experimental photoemission and x-ray absorption spectra.

This paper presents an experimental and theoretical study of the electronic structure of the fluorinated fullerene C(60)F(36). UV photoemission spectroscopy (UPS) and near-edge x-ray absorption fine structure (NEXAFS) spectroscopy have been used for probing the density of electronic states in the valence and conduction bands of the compound. An assignment of spectral features was carried out using the results of ab initio B3LYP ground-state calculations of the electronic structure of C(60)F(36). The sample of C(60)F(36) is a mixture of three isomers. The calculations of the density of occupied states of these isomers revealed only a small effect of the pi-system organization on the UPS profile. It was demonstrated that the CK-edge NEXAFS spectrum of the fluorinated fullerene can be successfully modeled using the (Z+1) approach properly treating the core hole impact on the spectral profile.