The electronic structure of from high energy spectroscopy

Abstract:

We report the results of a detailed study of the occupied and unoccupied electronic structure of dimers of the new heterofullerene by means of photoemission and electron energy-loss spectroscopy. A close similarity is found between the electronic structures of pristine and with an additional broadening of the spectra in the former due to the distortion of the fullerene cage caused both by dimerization and the chemical substitution. Both the occupied and unoccupied electronic states, as well as the interband transitions between them, attest to the high degree of molecular character retained in the solid state. Comparison of the shake-up structures in the and X-ray photoemission spectra confirm that the highest lying occupied states in the heterofullerene have a strong degree of N character, whereas the lowest lying unoccupied states have mainly C character. We also present the optical conductivity of the heterofullerene (derived from the loss function), which shows an optical gap of 1.4 eV, some 0.4 eV smaller than that of .