Atomic-Scale Deformation in N-Doped Carbon Nanotubes
- 8 June 2006
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 128 (26), 8368-8369
- https://doi.org/10.1021/ja0587852
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.Keywords
This publication has 16 references indexed in Scilit:
- Missing Metallofullerene La@C74Journal of the American Chemical Society, 2005
- Direct evidence for atomic defects in graphene layersNature, 2004
- Doping Graphitic and Carbon Nanotube Structures with Boron and NitrogenScience, 1994
- Defects in Carbon NanostructuresScience, 1994
- Role of sp3 carbon and 7-membered rings in fullerene annealing and fragmentationNature, 1993
- Rough–flat–rough transition of crystal surfacesNature, 1992
- The stability of the fullerenes Cn, with n = 24, 28, 32, 36, 50, 60 and 70Nature, 1987
- C60: BuckminsterfullereneNature, 1985
- Basal Plane Contraction in Graphite Due to Mono-VacanciesNature, 1965
- Infra-Red Absorption Modes Characteristic of the Amorphous Phase in KeratinNature, 1962