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

共 50 条

[31] PHOTOELECTRON-SPECTRA OF FULLERENES C60, C70, C76, C80
MESTECHKIN, MM
KLIMKO, GT
JOURNAL OF MOLECULAR STRUCTURE, 1995, 348 : 401 - 404
[32] Scandium carbides/cyanides in the boron cage: computational prediction of X@B80 (X = Sc2C2, Sc3C2, Sc3CN and Sc3C2CN)
Jin, Peng
Liu, Chang
Hou, Qinghua
Li, Lanlan
Tang, Chengchun
Chen, Zhongfang
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (31) : 21398 - 21411
[33] Carbide clusterfullerenes with odd number of carbon atoms: molecular and electronic structures of Sc4C@C80, Sc4C@C82, and Sc4C3@C80
Q. Deng
K. Junghans
A. A. Popov
Theoretical Chemistry Accounts, 2015, 134
[34] Carbide clusterfullerenes with odd number of carbon atoms: molecular and electronic structures of Sc4C@C80, Sc4C@C82, and Sc4C3@C80
Deng, Q.
Junghans, K.
Popov, A. A.
THEORETICAL CHEMISTRY ACCOUNTS, 2015, 134 (02)
[35] Ultraviolet photoelectron spectra of C100, C110, and potassium-doped C110
Iwasaki, K
Umishita, K
Hino, S
Miyamae, T
Kikuchi, K
Achiba, Y
PHYSICAL REVIEW B, 1999, 60 (07): : 5044 - 5048
[36] ULTRAVIOLET PHOTOELECTRON-SPECTRA OF C-82 AND KXC82
HINO, S
MATSUMOTO, K
HASEGAWA, S
IWASAKI, K
YAKUSHI, K
MORIKAWA, T
TAKAHASHI, T
SEKI, K
KIKUCHI, K
SUZUKI, S
IKEMOTO, I
ACHIBA, Y
PHYSICAL REVIEW B, 1993, 48 (11): : 8418 - 8423
[37] ULTRAVIOLET PHOTOELECTRON-SPECTRA OF C84 AND KXC84
HINO, S
MATSUMOTO, K
HASEGAWA, S
KAMIYA, K
INOKUCHI, H
MORIKAWA, T
TAKAHASHI, T
SEKI, K
KIKUCHI, K
SUZUKI, S
IKEMOTO, I
ACHIBA, Y
CHEMICAL PHYSICS LETTERS, 1992, 190 (3-4) : 169 - 173
[38] ULTRAVIOLET PHOTOELECTRON-SPECTRA OF C-76 AND KXC76
HINO, S
MATSUMOTO, K
HASEGAWA, S
INOKUCHI, H
MORIKAWA, T
TAKAHASHI, T
SEKI, K
KIKUCHI, K
SUZUKI, S
IKEMOTO, I
ACHIBA, Y
CHEMICAL PHYSICS LETTERS, 1992, 197 (1-2) : 38 - 43
[39] Ultraviolet photoelectron spectra of metallofullerenes, two Ca@C82 isomers
Hino, S
Umishita, K
Iwasaki, K
Aoki, M
Kobayashi, K
Nagase, S
Dennis, TJS
Nakane, T
Shinohara, H
CHEMICAL PHYSICS LETTERS, 2001, 337 (1-3) : 65 - 71
[40] Electrosynthesis of a Sc3N@Ih-C80 Methano Derivative from Trianionic Sc3N@Ih-C80
Li, Fang-Fang
Rodriguez-Fortea, Antonio
Peng, Ping
Campos Chavez, Guillermo A.
Poblet, Josep M.
Echegoyen, Luis
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2012, 134 (17) : 7480 - 7487

← 1 2 3 4 5 →