Ultraviolet photoelectron spectra (UPS) and X-ray photoelectron spectra (XPS) of Sc 3N@C 78 are measured. The upper valence band UPS differ significantly from those of Ti 2C 2@C 78 or La 2@C 78, although their cage symmetry is the same D 3h. Chemical shift of the XPS of Sc 2p supports a much less oxidation state than +3, possibly +1 state, and that of N 1s suggests excess electrons on the N atom, presumably N 1- oxidation state. Simulation spectra calculated by density functional theory on an optimized structure starting from D 3h geometry reproduces the UPS very well, which supports the theoretically proposed structure of Sc 3N@C 78.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films