碳纳米豆荚内C60分子的振荡行为

doi:10.11896/j.issn.1005-023X.2018.10.031

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Abstract Based on molecular dynamics simulation, combined with the AIREBO potential and Lennard Jones potential, the oscillation of C60 molecule in carbon nanopeapods were studied, with consideration on the influence of tube length, diameter and axial pre-stress. Results showed that the C60 molecule oscillates periodically along the axial direction of carbon nanotubes due to the long-range van der Waals interaction and sliding friction force. The increase of both tube length and diameter leads to a monotonously linear decrease of the oscillation frequency of the C60 molecule, and there exists a lower critical diameter where an oscillation can occur. Due to the effect of the van der Waals interaction, when the tube diameter is larger, the oscillation track of C60 molecule deviates from the tube axis and becomes close to one side tube wall. Axial pre-stress also has a strong influence on the oscillation: the oscillation frequency of C60 molecule decreases linearly with the increase of tensile pre-stress, while decays in a piecewise linear mode when the axial compressive pre-stress rises. A sharp decline happens after a critical compressive pre-stress. These results may provide helpful guidelines and reference to future development of high-frequency oscillation components based on carbon nanopeapods.

Key words： carbon nanopeapods C60 molecule oscillatory behavior molecular dynamics simulation axial pre-stress

Published: 25 May 2018 Online: 2018-07-06

CLC number:

TB332

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	FANG Wei
	WANG Lei

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FANG Wei,WANG Lei. Investigation on Oscillatory Behavior of C60 Molecule in Carbon Nanopeapods[J]. Materials Reports, 2018, 32(10): 1737-1742.

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https://www.mater-rep.com/EN/10.11896/j.issn.1005-023X.2018.10.031 OR https://www.mater-rep.com/EN/Y2018/V32/I10/1737

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