Ultraviolet photoelectron spectra of Sc3C2@C80

被引：1

作者：

Yagi, Hajime ^{[1
]}

Miyazaki, Takafumi ^{[1
]}

Okita, Sosuke ^{[1
]}

Zaima, Takeyuki ^{[1
]}

Okimoto, Haruya ^{[2
]}

Izumi, Noriko ^{[2
]}

Nakanishi, Yusuke ^{[2
]}

Shinohara, Hisanori ^{[2
]}

Hino, Shojun ^{[1
]}

机构：

[1] Ehime Univ, Grad Sch Sci & Engn, Matsuyama, Ehime 7908577, Japan

[2] Nagoya Univ, Dept Chem, Chikusa Ku, Nagoya, Aichi 4648602, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 634卷

关键词：

LA-2-AT-C-80; C-60;

D O I：

10.1016/j.cplett.2015.06.021

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Sc3C2@C-80 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@C-80 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@C-80 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. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：98 / 100

页数：3

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