Evolution of the electronic properties of metallic single-walled carbon nanotubes with the degree of CCl2 covalent functionalization.
The changes in energetic, structural, and electronic properties of the metallic (5,5) single-walled carbon nanotube (SWNT) with the degree of sidewall covalent functionalization of CCl(2) are investigated extensively by using density functional theory calculations. The saturation concentration of CCl(2) covalent functionalization is predicted to be 33.3%. The cycloadducts always adopt an open structure. A band gap opens as the functionalization concentration reaches 11% and then basically increases with increasing functionalization concentration. These results are in agreement with available experiments and can be applied to accurately predict the band gap of metallic SWNTs produced by the HiPco method at a given CCl(2) functionalization concentration.
Mesoscopic Physics Laboratory, Department of Physics, Peking University, Beijing 100871, P. R. China. jinglu@pku.edu.cn
Jing
J
Lu
Dan
D
Wang
Shigeru
S
Nagase
Ming
M
Ni
Xinwei
X
Zhang
Yutaka
Y
Maeda
Takatsugu
T
Wakahara
Tsukasa
T
Nakahodo
Takahiro
T
Tsuchiya
Takeshi
T
Akasaka
Zhengxiang
Z
Gao
Dapeng
D
Yu
Hengqiang
H
Ye
Yunsong
Y
Zhou
W N
WN
Mei