Phys. Rev. B 71, 033404 (2005) [4 pages]

First-principles study of the (2,2) carbon nanotube

Abstract

References

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Y. L. Mao¹, X. H. Yan^1,2,3,*, Y. Xiao¹, J. Xiang¹, Y. R. Yang¹, and H. L. Yu¹
¹Department of Physics & Institute of Modern Physics, Xiangtan University, Xiangtan 411105, Hunan, China
²College of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China
³Interdisciplinary Center of Theoretical Studies and Institute of Theoretical Physics, CAS, Beijing, 10080, China

Received 10 July 2004; published 7 January 2005

Using first-principles calculations, we investigate the structural stability and electronic properties of the smallest (2,2) carbon nanotube as the inner wall of the double-walled carbon nanotubes. The results indicate that an isolated (2,2) carbon nanotube is unstable upon unrolling in free space, while it can exist within (6,6) and, especially, within (7,7) carbon nanotubes. In addition, a spontaneous symmetry breaking of the isolated (2,2) nanotube produces an energy gap at Fermi level converting it into a semiconductor.

URL:

http://link.aps.org/doi/10.1103/PhysRevB.71.033404

DOI:

10.1103/PhysRevB.71.033404

PACS:

61.46.+w, 31.10.+z, 31.15.Ar

^*Email address: xhyan@nuaa.edu.cn

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Phys. Rev. B 71, 033404 (2005) [4 pages]

First-principles study of the (2,2) carbon nanotube