title: Atomic-scale deformation in N-doped carbon nanotubes.
abstract: 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.
authors.affiliation: Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan. atmyh@ntu.edu.tw
authors.forename: Chia-Liang
authors.initials: CL
authors.lastname: Sun
authors.forename: Houng-Wei
authors.initials: HW
authors.lastname: Wang
authors.forename: Michitoshi
authors.initials: M
authors.lastname: Hayashi
authors.forename: Li-Chyong
authors.initials: LC
authors.lastname: Chen
authors.forename: Kuei-Hsien
authors.initials: KH
authors.lastname: Chen