Ultraviolet photoelectron spectra of Sc3C2@C80

Hajime Yagi; Takafumi Miyazaki; Sosuke Okita; Takeyuki Zaima; Haruya Okimoto; Noriko Izumi; Yusuke Nakanishi; Hisanori Shinohara; Shojun Hino

doi:10.1016/j.cplett.2015.06.021

Ultraviolet photoelectron spectra of Sc₃C₂@C₈₀

Hajime Yagi, Takafumi Miyazaki, Sosuke Okita, Takeyuki Zaima, Haruya Okimoto, Noriko Izumi, Yusuke Nakanishi, Hisanori Shinohara, Shojun Hino

Environment Health & Safety Intelligence Department

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2 Citations (Scopus)

Abstract

Sc₃C₂@C₈₀ is one of the well studied endohedral fullerenes. Recent band calculation suggests the possibility of its semimetallic behavior due to the small band gap (0.07 eV). We measured the Ultraviolet Photoelectron Spectra (UPS) of Sc₃C₂@C₈₀ and estimated the lower limit of the band gap to be 0.2 eV. A simulated spectrum obtained by averaging the results of DFT calculations on two stable Sc₃C₂ geometries reproduces the UPS well. In conclusion, Sc₃C₂@C₈₀ thin film is not a semimetal but a semiconductor. The discrepancy between the experimental and previously calculated results might be attributed to the coexistence of two Sc₃C₂ geometries.

Original language	English
Pages (from-to)	98-100
Number of pages	3
Journal	Chemical Physics Letters
Volume	634
DOIs	https://doi.org/10.1016/j.cplett.2015.06.021
Publication status	Published - Jun 23 2015

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2015.06.021

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@article{32e01eca09754138924f3266e0cda9e3,

title = "Ultraviolet photoelectron spectra of Sc3C2@C80",

abstract = "Sc3C2@C80 is one of the well studied endohedral fullerenes. Recent band calculation suggests the possibility of its semimetallic behavior due to the small band gap (0.07 eV). We measured the Ultraviolet Photoelectron Spectra (UPS) of Sc3C2@C80 and estimated the lower limit of the band gap to be 0.2 eV. A simulated spectrum obtained by averaging the results of DFT calculations on two stable Sc3C2 geometries reproduces the UPS well. In conclusion, Sc3C2@C80 thin film is not a semimetal but a semiconductor. The discrepancy between the experimental and previously calculated results might be attributed to the coexistence of two Sc3C2 geometries.",

author = "Hajime Yagi and Takafumi Miyazaki and Sosuke Okita and Takeyuki Zaima and Haruya Okimoto and Noriko Izumi and Yusuke Nakanishi 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 JSPS KAKENHI Grant Number 15K05477 and 24550026 . Publisher Copyright: {\textcopyright} 2015 Elsevier B.V. All rights reserved.",

year = "2015",

month = jun,

day = "23",

doi = "10.1016/j.cplett.2015.06.021",

language = "English",

volume = "634",

pages = "98--100",

journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Ultraviolet photoelectron spectra of Sc3C2@C80

AU - Yagi, Hajime

AU - Miyazaki, Takafumi

AU - Okita, Sosuke

AU - Zaima, Takeyuki

AU - Okimoto, Haruya

AU - Izumi, Noriko

AU - Nakanishi, Yusuke

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 JSPS KAKENHI Grant Number 15K05477 and 24550026 . Publisher Copyright: © 2015 Elsevier B.V. All rights reserved.

PY - 2015/6/23

Y1 - 2015/6/23

N2 - Sc3C2@C80 is one of the well studied endohedral fullerenes. Recent band calculation suggests the possibility of its semimetallic behavior due to the small band gap (0.07 eV). We measured the Ultraviolet Photoelectron Spectra (UPS) of Sc3C2@C80 and estimated the lower limit of the band gap to be 0.2 eV. A simulated spectrum obtained by averaging the results of DFT calculations on two stable Sc3C2 geometries reproduces the UPS well. In conclusion, Sc3C2@C80 thin film is not a semimetal but a semiconductor. The discrepancy between the experimental and previously calculated results might be attributed to the coexistence of two Sc3C2 geometries.

AB - Sc3C2@C80 is one of the well studied endohedral fullerenes. Recent band calculation suggests the possibility of its semimetallic behavior due to the small band gap (0.07 eV). We measured the Ultraviolet Photoelectron Spectra (UPS) of Sc3C2@C80 and estimated the lower limit of the band gap to be 0.2 eV. A simulated spectrum obtained by averaging the results of DFT calculations on two stable Sc3C2 geometries reproduces the UPS well. In conclusion, Sc3C2@C80 thin film is not a semimetal but a semiconductor. The discrepancy between the experimental and previously calculated results might be attributed to the coexistence of two Sc3C2 geometries.

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DO - 10.1016/j.cplett.2015.06.021

M3 - Article

AN - SCOPUS:84934984952

SN - 0009-2614

VL - 634

SP - 98

EP - 100

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Ultraviolet photoelectron spectra of Sc₃C₂@C₈₀

Abstract

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