Electronic structure of Sc3N@C68

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

doi:10.1016/j.chemphys.2013.06.004

Electronic structure of Sc₃N@C₆₈

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

Research output: Contribution to journal › Article › peer-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 Sc2p_3/2 level and electron population analysis of Sc₃N@C₆₈ suggest the electronic configuration of (Sc ₃N)⁶⁺@C₆₈^6-. The Sc2p_3/2 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
Pages (from-to)	39-43
Number of pages	5
Journal	Chemical Physics
Volume	421
DOIs	https://doi.org/10.1016/j.chemphys.2013.06.004
Publication status	Published - Jan 1 2013
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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@article{2040aed77a6f4b269f9b0d8f4e46cfaa,

title = "Electronic structure of Sc3N@C68",

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.",

author = "Shojun Hino and Naoko Ogasawara and Tomona Ohta and Hajime Yagi and Takafumi Miyazaki and Tatsuhiko Nishi and Hisanori Shinohara",

year = "2013",

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doi = "10.1016/j.chemphys.2013.06.004",

language = "English",

volume = "421",

pages = "39--43",

journal = "Chemical Physics",

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T1 - Electronic structure of Sc3N@C68

AU - Hino, Shojun

AU - Ogasawara, Naoko

AU - Ohta, Tomona

AU - Yagi, Hajime

AU - Miyazaki, Takafumi

AU - Nishi, Tatsuhiko

AU - Shinohara, Hisanori

PY - 2013/1/1

Y1 - 2013/1/1

N2 - 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.

AB - 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.

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