Structural and electronic transitions in single wall carbon nanotube bundles under pressure

Vijay Kumar, M. H.F. Sluiter, Yoshiyuki Kawazoe

Research output: Contribution to journalConference article

1 Citation (Scopus)

Abstract

We present results of first principles electronic structure calculations on (10,10) and (12,12) single wall carbon nanotube bundles under hydrostatic pressure using ultrasoft pseudopotential plane wave method and local density approximation for the exchange-correlation energy. It is found that the (10,10) bundles show a structural transformation of nanotubes from cylindrical to an oval shape accompanied by a transition from a near hexagonal to a monoclinic lattice. The (12,12) nanotubes are, however, commensurate with the underlying hexagonal lattice and there is only a polygonization to hexagonal shape of the nanotubes with increasing pressure accompanied by a reduction in the lattice constant. Similar results hold for zig-zag nanotubes also. This would explain the conflicting results obtained from experiments. Effects of pressure on the electronic structure are discussed.

Original languageEnglish
Pages (from-to)199-202
Number of pages4
JournalPhysica B: Condensed Matter
Volume323
Issue number1-4
DOIs
Publication statusPublished - 2002 Oct 1
EventProceedings of the Tsukuba Symposium on Carbon Nanotube in Com (CNT10) - Tsukuba, Japan
Duration: 2001 Oct 32001 Oct 5

Keywords

  • Electronic structure
  • Phase transitions under pressure
  • Single Wall carbon nanotube bundle

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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