Frustration effects and microscopic growth mechanisms for BN nanotubes

X. Blase, A. De Vita, J. C. Charlier, R. Car

Research output: Contribution to journalArticle

156 Scopus citations

Abstract

Using ab initio molecular dynamics simulations, we have studied the growth mechanisms of boron-nitride (BN) nanotubes. In the experimental conditions of temperature, the behavior of single-wall BN nanotubes strongly depends on their helicity. Open-ended “zigzag” tubes close into an amorphouslike tip, preventing further growth. In the “armchair” case, the formation of squares traps the tip into a flat cap able to revert to a growing hexagonal network by incorporating incoming atoms. These findings are related to the greater stability of B-N bonds as compared to B-B or N-N bonds.

Original languageEnglish (US)
Pages (from-to)1666-1669
Number of pages4
JournalPhysical review letters
Volume80
Issue number8
DOIs
StatePublished - Feb 23 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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