Edge-state magnetism in hydrogenated armchair carbon nanotubes

Kyu Won Lee; Cheol Eui Lee

doi:10.1016/j.cap.2014.09.029

Edge-state magnetism in hydrogenated armchair carbon nanotubes

Kyu Won Lee, Cheol Eui Lee

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

We have investigated the antiferromagnetic edge states in hydrogenated carbon nanotubes by using the density functional theory calculations. The total energy difference between the antiferromagnetic and ferromagnetic states, corresponding to the exchange energy gain stabilizing the antiferromagnetic state, changes by an order of magnitude by controlling the hydrogen adsorption pattern and is nearly independent of the nanotube size for a properly chosen pattern, indicating that the antiferromagnetic edge states in the real size nanotubes can be realized at high temperatures. The coexisting zigzag and bearded edges in the hydrogenated CNTs are believed to enhance the exchange energy gain.

Original language	English
Pages (from-to)	1783-1787
Number of pages	5
Journal	Current Applied Physics
Volume	14
Issue number	12
DOIs	https://doi.org/10.1016/j.cap.2014.09.029
Publication status	Published - 2014 Dec

Bibliographical note

Funding Information:
This work was supported by the National Research Foundation of Korea (Proton Users Program 2014M2B2A4030835 , Project No. 2013057555, and 2014028954).

Publisher Copyright:
© 2014 Elsevier B.V. All rights reserved.

Keywords

Antiferromagnetic edge states
Density functional theory
Exchange energy
Hydrogenated carbon nanotubes

ASJC Scopus subject areas

General Materials Science
General Physics and Astronomy

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10.1016/j.cap.2014.09.029

Cite this

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title = "Edge-state magnetism in hydrogenated armchair carbon nanotubes",

abstract = "We have investigated the antiferromagnetic edge states in hydrogenated carbon nanotubes by using the density functional theory calculations. The total energy difference between the antiferromagnetic and ferromagnetic states, corresponding to the exchange energy gain stabilizing the antiferromagnetic state, changes by an order of magnitude by controlling the hydrogen adsorption pattern and is nearly independent of the nanotube size for a properly chosen pattern, indicating that the antiferromagnetic edge states in the real size nanotubes can be realized at high temperatures. The coexisting zigzag and bearded edges in the hydrogenated CNTs are believed to enhance the exchange energy gain.",

keywords = "Antiferromagnetic edge states, Density functional theory, Exchange energy, Hydrogenated carbon nanotubes",

author = "Lee, {Kyu Won} and Lee, {Cheol Eui}",

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language = "English",

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journal = "Current Applied Physics",

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AU - Lee, Cheol Eui

N1 - Funding Information: This work was supported by the National Research Foundation of Korea (Proton Users Program 2014M2B2A4030835 , Project No. 2013057555, and 2014028954). Publisher Copyright: © 2014 Elsevier B.V. All rights reserved.

PY - 2014/12

Y1 - 2014/12

N2 - We have investigated the antiferromagnetic edge states in hydrogenated carbon nanotubes by using the density functional theory calculations. The total energy difference between the antiferromagnetic and ferromagnetic states, corresponding to the exchange energy gain stabilizing the antiferromagnetic state, changes by an order of magnitude by controlling the hydrogen adsorption pattern and is nearly independent of the nanotube size for a properly chosen pattern, indicating that the antiferromagnetic edge states in the real size nanotubes can be realized at high temperatures. The coexisting zigzag and bearded edges in the hydrogenated CNTs are believed to enhance the exchange energy gain.

AB - We have investigated the antiferromagnetic edge states in hydrogenated carbon nanotubes by using the density functional theory calculations. The total energy difference between the antiferromagnetic and ferromagnetic states, corresponding to the exchange energy gain stabilizing the antiferromagnetic state, changes by an order of magnitude by controlling the hydrogen adsorption pattern and is nearly independent of the nanotube size for a properly chosen pattern, indicating that the antiferromagnetic edge states in the real size nanotubes can be realized at high temperatures. The coexisting zigzag and bearded edges in the hydrogenated CNTs are believed to enhance the exchange energy gain.

KW - Antiferromagnetic edge states

KW - Density functional theory

KW - Exchange energy

KW - Hydrogenated carbon nanotubes

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DO - 10.1016/j.cap.2014.09.029

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JO - Current Applied Physics

JF - Current Applied Physics

IS - 12

ER -

Edge-state magnetism in hydrogenated armchair carbon nanotubes

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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