Electronic structure of Sc3N@C68

Shojun Hino, Naoko Ogasawara, Tomona Ohta, Hajime Yagi, Takafumi Miyazaki, Tatsuhiko Nishi, Hisanori Shinohara

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

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 languageEnglish
Pages (from-to)39-43
Number of pages5
JournalChemical Physics
Volume421
DOIs
Publication statusPublished - 2013
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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