Valence band of the chlorinated fullerene C60Cl30 probed by photoemission and X-ray emission spectroscopy

The electronic structure of chlorinated fullerene C60Cl30 has been studied by photoemission and X-ray emission spectroscopy. Interpretation of the experimental spectra has been based on the results of calculation of C60Cl30 molecule of D3d symmetry in the density functional approximation using B3LYP method. The experimental photoemission spectrum of C60Cl30 and the calculated density of the electronic states as well as the C Kα spectrum and the partial density of the occupied C 2p states of the molecule are in good agreement. Participation of the Cl 3d atomic orbital in formation of the C–Cl bonds of the molecule has been found from comparison of the experimental and theoretical data.