Preferred orientations of encapsulated C60 molecules inside single wall carbon nanotubes

doi:10.1088/1674-1056/22/7/076101

Abstract A systematical study of the orientational behavior of C₆₀ molecules in single wall carbon nanotubes (SWCNTs) with different chirality and diameter has been performed by using a model of an infinite long nanotube filled with two C₆₀ (denoted as C₆₀-1 and C₆₀-2) molecules. We studied the preferred orientation of the C₆₀-1 molecule when the neighboring C₆₀-2 molecule was fixed at the pentagon, double-bond, and hexagon orientations respectively. Our results showed that the C₆₀-1 molecule prefers the pentagon (hexagon) orientation when the tube diameter is smaller (larger) than 1.31 nm (1.36 nm). For the tube diameter in between, the preferred molecular orientation of C₆₀-1 changes from pentagon to hexagon with the increasing tube diameter when the neighboring C₆₀-2 molecule is fixed at the pentagon or double-bond orientation. A novel vertex orientation for the C₆₀-1 molecule has been found when the C₆₀-2 molecule is fixed at the hexagon orientation.

Keywords: peapod C₆₀ nanotube orientation

Received: 13 March 2013
Revised: 20 March 2013
Accepted manuscript online:

PACS:	61.46.-w	(Structure of nanoscale materials)
	61.48.-c	(Structure of fullerenes and related hollow and planar molecular structures)
	67.30.ef	(Thermodynamics)
	73.20.At	(Surface states, band structure, electron density of states)

Fund: Project supported by the National Basic Research Program of China (Grant No. 2011CB808200), the National Natural Science Foundation of China (Grant Nos. 10979001, 51025206, 51032001, and 21073071), and the Cheung Kong Scholars Programme of China.

Corresponding Authors: Liu Bing-Bing
E-mail: liubb@jlu.edu.cn

Cite this article:

Yao Zhen (姚震), Liu Ran (刘然), Ma Feng-Xian (马凤仙), Lu Shuang-Chen (路双臣), Tian Fu-Bo (田夫波), Duan De-Fang (段德芳), Cui Tian (崔田), Liu Bing-Bing (刘冰冰) Preferred orientations of encapsulated C₆₀ molecules inside single wall carbon nanotubes 2013 Chin. Phys. B 22 076101

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Preferred orientations of encapsulated C60 molecules inside single wall carbon nanotubes

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Preferred orientations of encapsulated C₆₀ molecules inside single wall carbon nanotubes