Structural transformations in single wall carbon nanotube bundles

Vijay Kumar, M. Sluiter, Y. Kawazoe

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Recently there has been experimental evidence for structural transformations in single wall carbon nanotube bundles (SWCNTB) under pressure. We have performed ab initio electronic structure calculations on (10, 10) and (17, 0) SWCNTBs using the generalized gradient approximation for the exchange-correlation potential. When the cell shape is fixed to an hexagonal one, we find flattening of the nanotube walls in both the cases at low pressures. At higher pressures, the flattened walls buckle and ultimately cross-link. However, relaxation of the cell shape leads to a reversible first order transition of the (10, 10) SWCNTB lattice from near hexagonal to monoclinic. These results are discussed in the light of the available experimental results.

Original languageEnglish
Title of host publicationNanonetwork Materials
Subtitle of host publicationFullerenes, Nanotubes, and Related Systems
EditorsTsuneya Ando, Yoshihiro Iwasawa, Koichi Kikuchi, Yahachi Saito, Susumu Saito, Mototada Kobayashi
PublisherAmerican Institute of Physics Inc.
Pages277-280
Number of pages4
ISBN (Electronic)0735400326, 9780735400320
DOIs
Publication statusPublished - 2001 Oct 16
EventInternational Symposium on Nanonetwork Materials: Fullerenes, Nanotubes, and Related Systems 2001 - Kamakura, Japan
Duration: 2001 Jan 152001 Jan 18

Publication series

NameAIP Conference Proceedings
Volume590
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherInternational Symposium on Nanonetwork Materials: Fullerenes, Nanotubes, and Related Systems 2001
Country/TerritoryJapan
CityKamakura
Period01/1/1501/1/18

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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