Ultraviolet photoelectron spectra of Ce2@C80 and La2@C80

Takafumi Miyazaki; Sosuke Okita; Tomona Ohta; Hajime Yagi; Ryohei Sumii; Haruya Okimoto; Yasuhiro Ito; Hisanori Shinohara; Shojun Hino

doi:10.1016/j.chemphys.2014.12.004

Ultraviolet photoelectron spectra of Ce₂@C₈₀ and La₂@C₈₀

Takafumi Miyazaki, Sosuke Okita, Tomona Ohta, Hajime Yagi, Ryohei Sumii, Haruya Okimoto, Yasuhiro Ito, Hisanori Shinohara, Shojun Hino

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

Abstract

Ultraviolet photoelectron spectra (UPS) of C₈₀-I_h cage endohedral fullerenes, La₂@C₈₀ and Ce₂@C₈₀ were measured using a synchrotron radiation light source. The spectral onset energy of La₂@C₈₀ and Ce₂@C₈₀ is around 0.8-0.9 eV, which is smaller than that of empty C₈₀-I_h. The UPS of these endohedral fullerenes are almost identical and are discussed with an aid of density functional theory (DFT) calculation. Simulation spectra calculated with using the results of the DFT calculations on an optimized structure starting from D₃_d geometry reproduces the UPS of La₂@C₈₀ and Ce₂@C₈₀ very well, which supports the theoretically proposed structure.

Original language	English
Pages (from-to)	71-75
Number of pages	5
Journal	Chemical Physics
Volume	447
DOIs	https://doi.org/10.1016/j.chemphys.2014.12.004
Publication status	Published - Feb 2 2015
Externally published	Yes

Keywords

Electronic structure
Endohedral fullerenes
La and Ce atoms encapsulated C cage
Ultraviolet photoelectron spectroscopy
X-ray photoelectron spectroscopy

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/j.chemphys.2014.12.004

Cite this

@article{8ab8c52ff78c46d1b574682144c0a053,

title = "Ultraviolet photoelectron spectra of Ce2@C80 and La2@C80",

abstract = "Ultraviolet photoelectron spectra (UPS) of C80-Ih cage endohedral fullerenes, La2@C80 and Ce2@C80 were measured using a synchrotron radiation light source. The spectral onset energy of La2@C80 and Ce2@C80 is around 0.8-0.9 eV, which is smaller than that of empty C80-Ih. The UPS of these endohedral fullerenes are almost identical and are discussed with an aid of density functional theory (DFT) calculation. Simulation spectra calculated with using the results of the DFT calculations on an optimized structure starting from D3d geometry reproduces the UPS of La2@C80 and Ce2@C80 very well, which supports the theoretically proposed structure.",

keywords = "Electronic structure, Endohedral fullerenes, La and Ce atoms encapsulated C cage, Ultraviolet photoelectron spectroscopy, X-ray photoelectron spectroscopy",

author = "Takafumi Miyazaki and Sosuke Okita and Tomona Ohta and Hajime Yagi and Ryohei Sumii and Haruya Okimoto and Yasuhiro Ito and Hisanori Shinohara and Shojun Hino",

note = "Funding Information: This study was conducted as part of a Joint Research Program of UVSOR, Institute for Molecular Science. This work was supported by a Grant-in-Aid for Scientific Research in the Priority Area Molecular Conductors (No. 15073203 ) as well as a Grant-in-Aid for Basic Scientific Research (No. 18350068 ) from the Ministry of Education, Science, Sports, and Culture, Japan. This work is also supported by a Subsidy to Create Center of Excellence from Ehime University. Publisher Copyright: {\textcopyright} 2014 Elsevier B.V. All rights reserved.",

year = "2015",

month = feb,

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doi = "10.1016/j.chemphys.2014.12.004",

language = "English",

volume = "447",

pages = "71--75",

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T1 - Ultraviolet photoelectron spectra of Ce2@C80 and La2@C80

AU - Miyazaki, Takafumi

AU - Okita, Sosuke

AU - Ohta, Tomona

AU - Yagi, Hajime

AU - Sumii, Ryohei

AU - Okimoto, Haruya

AU - Ito, Yasuhiro

AU - Shinohara, Hisanori

AU - Hino, Shojun

N1 - Funding Information: This study was conducted as part of a Joint Research Program of UVSOR, Institute for Molecular Science. This work was supported by a Grant-in-Aid for Scientific Research in the Priority Area Molecular Conductors (No. 15073203 ) as well as a Grant-in-Aid for Basic Scientific Research (No. 18350068 ) from the Ministry of Education, Science, Sports, and Culture, Japan. This work is also supported by a Subsidy to Create Center of Excellence from Ehime University. Publisher Copyright: © 2014 Elsevier B.V. All rights reserved.

PY - 2015/2/2

Y1 - 2015/2/2

N2 - Ultraviolet photoelectron spectra (UPS) of C80-Ih cage endohedral fullerenes, La2@C80 and Ce2@C80 were measured using a synchrotron radiation light source. The spectral onset energy of La2@C80 and Ce2@C80 is around 0.8-0.9 eV, which is smaller than that of empty C80-Ih. The UPS of these endohedral fullerenes are almost identical and are discussed with an aid of density functional theory (DFT) calculation. Simulation spectra calculated with using the results of the DFT calculations on an optimized structure starting from D3d geometry reproduces the UPS of La2@C80 and Ce2@C80 very well, which supports the theoretically proposed structure.

AB - Ultraviolet photoelectron spectra (UPS) of C80-Ih cage endohedral fullerenes, La2@C80 and Ce2@C80 were measured using a synchrotron radiation light source. The spectral onset energy of La2@C80 and Ce2@C80 is around 0.8-0.9 eV, which is smaller than that of empty C80-Ih. The UPS of these endohedral fullerenes are almost identical and are discussed with an aid of density functional theory (DFT) calculation. Simulation spectra calculated with using the results of the DFT calculations on an optimized structure starting from D3d geometry reproduces the UPS of La2@C80 and Ce2@C80 very well, which supports the theoretically proposed structure.

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KW - Ultraviolet photoelectron spectroscopy

KW - X-ray photoelectron spectroscopy

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