Phonon dispersion relations and soft modes of 4? carbon nanotubes

doi:10.1088/1674-1056/19/1/016301

Abstract The phonon dispersion relations of three kinds of 4? carbon nanotubes are calculated by using the density functional perturbation theory. It is found that the frequencies of some phonon modes are very sensitive to the smearing width used in the calculations, and eventually become negative at low electronic temperature. Moreover, two kinds of soft modes are identified for the (5,0) tube which are quite different from those reported previously. Our results suggest that the (5,0) tube remains metallic at very low temperature, instead of the metallic-semiconducting transition claimed before.

Keywords: phonon dispersion relations density functional theory carbon nanotubes

Received: 20 October 2008
Revised: 20 June 2009
Accepted manuscript online:

PACS:	63.22.-m	(Phonons or vibrational states in low-dimensional structures and nanoscale materials)
	61.46.Fg	(Nanotubes)
	63.20.D-	(Phonon states and bands, normal modes, and phonon dispersion)
	71.30.+h	(Metal-insulator transitions and other electronic transitions)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10504025), the National Key Basic Research Program of China (Grant No. 2007CB607501), and the Natural Science Foundation for Distinguished Young Scholars of Hubei Province, China.

Cite this article:

Miao Ling(缪灵), Liu Hui-Jun(刘惠军), Hu Yi(胡懿), Zhou Xiang(周详), Hu Cheng-Zheng(胡承正), and Shi Jing(石兢) Phonon dispersion relations and soft modes of 4? carbon nanotubes 2010 Chin. Phys. B 19 016301

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