Journal
PHYSICAL REVIEW B
Volume 80, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.155429
Keywords
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Funding
- European Commission [NMP4-CT-2006-03350]
- Academy of Finland
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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 N-2, B-2, 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 B-2 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.
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