Computational study of boron nitride nanotube synthesis: How catalyst morphology stabilizes the boron nitride bond

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

17 Sitaatiot (Scopus)
6 Lataukset (Pure)

Abstrakti

In an attempt to understand why catalytic methods for the growth of boron nitride nanotubes work much worse than for their carbon counterparts, we use first-principles calculations to study the energetics of elemental reactions forming N2, B2, and BN molecules on an iron catalyst. We observe that the local morphology of a step edge present in our nanoparticle model stabilizes the boron nitride molecule with respect to B2 due to the ability of the step edge to offer sites with different coordination simultaneously for nitrogen and boron. Our results emphasize the importance of atomic steps for a high yield chemical vapor deposition growth of BN nanotubes and may outline new directions for improving the efficiency of the method.
AlkuperäiskieliEnglanti
Artikkeli155429
Sivut1-14
Sivumäärä14
JulkaisuPhysical Review B
Vuosikerta80
Numero15
DOI - pysyväislinkit
TilaJulkaistu - 2009
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

Tutkimusalat

  • BN nanotubes

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