Why semiconducting single-walled carbon nanotubes are separated from their metallic counterparts.
The separation of single-walled carbon nanotubes (SWNTs) according to their electronic structure has attracted much recent attention. In many cases, metallic SWNTs are separated from semiconducting SWNTs and enriched in the supernatant due to stronger interaction between metallic SWNTs and adsorbates. However, the inverse separation of semiconducting from metallic SWNTs is often observed. In this computational study, the underlying mechanism is elucidated by density functional theory. We show that the shape of an aromatic molecule, the degree of hybridization between a molecule and a SWNT, and the oxidative state of SWNTs can affect the type of enriched SWNTs. In principle, one can control the type of enriched SWNTs by selecting a structurally compatible aromatic molecule or changing the hole concentration of the SWNTs.
Lu
Jing
J
Mesoscopic Physics Laboratory, Department of Physics, Peking University, Beijing, PR China. jinglu@pku.edu.cn
Lai
Lin
L
Luo
Guangfu
G
Zhou
Jing
J
Qin
Rui
R
Wang
Dan
D
Wang
Lu
L
Mei
Wai Ning
WN
Li
Guangping
G
Gao
Zhengxiang
Z
Nagase
Shigeru
S
Maeda
Yutaka
Y
Akasaka
Takeshi
T
Yu
Dapeng
D
D003198:Computer Simulation; D004553:Electric Conductivity; D004563:Electrochemistry / Q000379:methods; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods*; D043942:Nanotubes / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D012666:Semiconductors
D008670:Metals