Sc3C2@C80 is one of the well studied endohedral fullerenes. Recent band calculation suggests the possibility of its semimetallic behavior due to the small band gap (0.07 eV). We measured the Ultraviolet Photoelectron Spectra (UPS) of Sc3C2@C80 and estimated the lower limit of the band gap to be 0.2 eV. A simulated spectrum obtained by averaging the results of DFT calculations on two stable Sc3C2 geometries reproduces the UPS well. In conclusion, Sc3C2@C80 thin film is not a semimetal but a semiconductor. The discrepancy between the experimental and previously calculated results might be attributed to the coexistence of two Sc3C2 geometries.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry