Half metallicty in finite-length zigzag single walled carbon nanotube: A first-principle prediction

Du, A. J., Chen, Y., Lu, G. Q. and Smith, Sean C. (2008) Half metallicty in finite-length zigzag single walled carbon nanotube: A first-principle prediction. Applied Physics Letters, 93 7: Article Number: 073101. doi:10.1063/1.2970055

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Author Du, A. J.
Chen, Y.
Lu, G. Q.
Smith, Sean C.
Title Half metallicty in finite-length zigzag single walled carbon nanotube: A first-principle prediction
Journal name Applied Physics Letters   Check publisher's open access policy
ISSN 0003-6951
Publication date 2008-08-18
Year available 2008
Sub-type Article (original research)
DOI 10.1063/1.2970055
Open Access Status File (Publisher version)
Volume 93
Issue 7
Start page Article Number: 073101
Total pages 3
Place of publication New York
Publisher American Institute of Physics
Language eng
Subject C1
100708 Nanomaterials
970103 Expanding Knowledge in the Chemical Sciences
Abstract We predict here from first-principle calculations that finite-length (n,0) single walled carbon nanotubes (SWCNTs) with H-termination at the open ends displaying antiferromagnetic coupling when n is greater than 6. An opposite local gating effect of the spin states, i.e., half metallicity, is found under the influence of an external electric field along the direction of tube axis. Remarkably, boron doping of unpassivated SWCNTs at both zigzag edges is found to favor a ferromagnetic ground state, with the B-doped tubes displaying half-metallic behavior even in the absence of an electric field. Aside of the intrinsic interest of these results, an important avenue for development of CNT-based spintronic is suggested. ©2008 American Institute of Physics
Keyword ab initio calculations
antiferromagnetic materials
boron
carbon nanotubes
density functional theory
doping
electric fields
ferromagnetism
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: 2009 Higher Education Research Data Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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Created: Tue, 17 Mar 2009, 20:09:54 EST by Mrs Jennifer Brown on behalf of Aust Institute for Bioengineering & Nanotechnology