Abstract
Ultraviolet photoelectron spectra (UPS) and X-ray photoelectron spectra (XPS) of non-IPR endohedral fullerene Sc3N@C68 are measured. A simulated spectrum generated from a geometry optimized structure calculated by the density functional theory reproduces the UPS very well. XPS chemical shift of Sc2p3/2 level and electron population analysis of Sc3N@C68 suggest the electronic configuration of (Sc 3N)6+@C686-. The Sc2p3/2 and N1s levels of Sc3N@C68, Sc3N@C78 and Sc3N@C80 move toward lower binding energy in accordance with cage size contraction.
Original language | English |
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Pages (from-to) | 39-43 |
Number of pages | 5 |
Journal | Chemical Physics |
Volume | 421 |
DOIs | |
Publication status | Published - 2013 |
Externally published | Yes |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry