Atomic-scale deformation in N-doped carbon nanotubes.
We present the N-doping induced atomic-scale structural deformation in N-doped carbon nanotubes by using density functional theory calculations. For substitutional N-doped nanotube clusters, the N dopant with an excess electron lone pair exhibits the high negative charge, and the homogeneously distributed dopants enlarge the tube diameter in both zigzag and armchair cases. On the other hand, in pyridine-like N-doped ones, the concentrated N atoms result in a positively curved graphene layer and, thus, can be responsible for tube wall roughness and the formation of interlinked structures.
Sun
Chia-Liang
CL
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan. atmyh@ntu.edu.tw
Wang
Houng-Wei
HW
Hayashi
Michitoshi
M
Chen
Li-Chyong
LC
Chen
Kuei-Hsien
KH