Electronic structure of Sc3N@C68

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

Research output: Contribution to journalArticle

3 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+@C68 6-. 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

Fingerprint

Photoelectrons
Electronic structure
electronic structure
photoelectrons
Fullerenes
X rays
Chemical shift
Binding energy
Density functional theory
contraction
fullerenes
chemical equilibrium
x rays
binding energy
Geometry
Electrons
density functional theory
geometry
configurations
electronics

ASJC Scopus subject areas

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

Cite this

Hino, S., Ogasawara, N., Ohta, T., Yagi, H., Miyazaki, T., Nishi, T., & Shinohara, H. (2013). Electronic structure of Sc3N@C68 . Chemical Physics, 421, 39-43. https://doi.org/10.1016/j.chemphys.2013.06.004

Electronic structure of Sc3N@C68 . / Hino, Shojun; Ogasawara, Naoko; Ohta, Tomona; Yagi, Hajime; Miyazaki, Takafumi; Nishi, Tatsuhiko; Shinohara, Hisanori.

In: Chemical Physics, Vol. 421, 2013, p. 39-43.

Research output: Contribution to journalArticle

Hino, S, Ogasawara, N, Ohta, T, Yagi, H, Miyazaki, T, Nishi, T & Shinohara, H 2013, 'Electronic structure of Sc3N@C68 ', Chemical Physics, vol. 421, pp. 39-43. https://doi.org/10.1016/j.chemphys.2013.06.004
Hino S, Ogasawara N, Ohta T, Yagi H, Miyazaki T, Nishi T et al. Electronic structure of Sc3N@C68 . Chemical Physics. 2013;421:39-43. https://doi.org/10.1016/j.chemphys.2013.06.004
Hino, Shojun ; Ogasawara, Naoko ; Ohta, Tomona ; Yagi, Hajime ; Miyazaki, Takafumi ; Nishi, Tatsuhiko ; Shinohara, Hisanori. / Electronic structure of Sc3N@C68 . In: Chemical Physics. 2013 ; Vol. 421. pp. 39-43.
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