TY - JOUR
T1 - Edge-state magnetism in hydrogenated armchair carbon nanotubes
AU - Lee, Kyu Won
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
UR - http://www.scopus.com/inward/record.url?scp=84908388682&partnerID=8YFLogxK
U2 - 10.1016/j.cap.2014.09.029
DO - 10.1016/j.cap.2014.09.029
M3 - Article
AN - SCOPUS:84908388682
SN - 1567-1739
VL - 14
SP - 1783
EP - 1787
JO - Current Applied Physics
JF - Current Applied Physics
IS - 12
ER -