Computational study of boron nitride nanotube synthesis: How catalyst morphology stabilizes the boron nitride bond
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© 2009 American Physical Society (APS). This is the accepted version of the following article: Riikonen, S. ; Foster, Adam S. ; Krasheninnikov, A. V. ; Nieminen, Risto M. 2009. Computational study of boron nitride nanotube synthesis: How catalyst morphology stabilizes the boron nitride bond. Phys. Rev. B. Volume 80, Issue 15. 155429/1-14. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.80.155429, which has been published in final form at http://journals.aps.org/prb/pdf/10.1103/PhysRevB.80.155429.
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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155429/1-14
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Physical Review B, Volume 80, Issue 15
Abstract
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.Description
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Riikonen, S. & Foster, Adam S. & Krasheninnikov, A. V. & Nieminen, Risto M. 2009. Computational study of boron nitride nanotube synthesis: How catalyst morphology stabilizes the boron nitride bond. Phys. Rev. B. Volume 80, Issue 15. 155429/1-14. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.80.155429.