A theoretical study of possible shape and phase changes of carbon nanotube crystals during contraction and expansion

K. Zhang, T. Han, H. L. Duan, J. Wang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

We present a theoretical study of the phase transformations of crystals composed of single wall carbon nanotubes self-assembled by the intertube van der Waals interaction under contraction and expansion, and report a new hexagonal crystal structure caused by expansion of the crystal. We show that when the diameter of the nanotubes is larger than certain critical value, the nanotubes in the crystals will undergo three phase transformations: the closely-packed hexagonal phase I → assembled circular phase → new hexagonal phase II → isolated circular phase. These transformations are proved by both a hybrid atomic-continuum approach and the density functional theory calculations.

Original languageEnglish
Pages (from-to)2948-2952
Number of pages5
JournalCarbon
Volume48
Issue number10
DOIs
Publication statusPublished - Aug 2010
Externally publishedYes

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