A nonlocal shell model for mode transformation in single-walled carbon nanotubes

M. X. Shi, Q. M. Li, Yonggang Huang

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

A second-order strain gradient nonlocal shell model is established to study the mode transformation in single-walled carbon nanotubes (SWCNTs). Nonlocal length is calibrated carefully for SWCNTs in reference to molecular dynamics (MD) simulations through analysis of nonlocal length effects on the frequencies of the radial breathing mode (RBM) and circumferential flexural modes (CFMs) and its effects on mode transformation. All analyses show that only a negative second-order nonlocal shell model is appropriate to SWCNTs. Nonlocal length is evidently related to vibration modes and the radius-to-thickness ratio. It is found that a nonlocal length is approximately 0.1nm in an average sense when RBM frequency is concerned. A nonlocal length of 0.122-0.259nm is indicated for the mode transformation in a selected group of armchair SWCNTs. 2:1 and 1:1 internal resonances are found for the same SWCNT based on different models, which implies that the internal resonance mechanism depends on the model employed. Furthermore, it is shown that an effective thickness of approximately 0.1nm is more appropriate to SWCNTs than 0.066nm.

Original languageEnglish (US)
Article number455301
JournalJournal of Physics Condensed Matter
Volume21
Issue number45
DOIs
StatePublished - Dec 22 2009

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Single-walled carbon nanotubes (SWCN)
carbon nanotubes
breathing
thickness ratio
Molecular dynamics
vibration mode
molecular dynamics
gradients
radii
Computer simulation
simulation

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

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abstract = "A second-order strain gradient nonlocal shell model is established to study the mode transformation in single-walled carbon nanotubes (SWCNTs). Nonlocal length is calibrated carefully for SWCNTs in reference to molecular dynamics (MD) simulations through analysis of nonlocal length effects on the frequencies of the radial breathing mode (RBM) and circumferential flexural modes (CFMs) and its effects on mode transformation. All analyses show that only a negative second-order nonlocal shell model is appropriate to SWCNTs. Nonlocal length is evidently related to vibration modes and the radius-to-thickness ratio. It is found that a nonlocal length is approximately 0.1nm in an average sense when RBM frequency is concerned. A nonlocal length of 0.122-0.259nm is indicated for the mode transformation in a selected group of armchair SWCNTs. 2:1 and 1:1 internal resonances are found for the same SWCNT based on different models, which implies that the internal resonance mechanism depends on the model employed. Furthermore, it is shown that an effective thickness of approximately 0.1nm is more appropriate to SWCNTs than 0.066nm.",
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A nonlocal shell model for mode transformation in single-walled carbon nanotubes. / Shi, M. X.; Li, Q. M.; Huang, Yonggang.

In: Journal of Physics Condensed Matter, Vol. 21, No. 45, 455301, 22.12.2009.

Research output: Contribution to journalArticle

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