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.
Lu
Jing
J
Mesoscopic Physics Laboratory, Department of Physics, Peking University, Beijing 100871, P. R. China. jinglu@pku.edu.cn
Wang
Dan
D
Nagase
Shigeru
S
Ni
Ming
M
Zhang
Xinwei
X
Maeda
Yutaka
Y
Wakahara
Takatsugu
T
Nakahodo
Tsukasa
T
Tsuchiya
Takahiro
T
Akasaka
Takeshi
T
Gao
Zhengxiang
Z
Yu
Dapeng
D
Ye
Hengqiang
H
Zhou
Yunsong
Y
Mei
W N
WN