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

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Riikonen, S.
dc.contributor.author Foster, Adam S.
dc.contributor.author Krasheninnikov, A. V.
dc.contributor.author Nieminen, Risto M.
dc.date.accessioned 2015-08-07T09:00:59Z
dc.date.available 2015-08-07T09:00:59Z
dc.date.issued 2009
dc.identifier.citation 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. en
dc.identifier.issn 1550-235X (electronic)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17333
dc.description.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. en
dc.format.extent 155429/1-14
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 80, Issue 15
dc.rights © 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. en
dc.subject.other Physics en
dc.title Computational study of boron nitride nanotube synthesis: How catalyst morphology stabilizes the boron nitride bond en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword boron nitride nanotubes en
dc.subject.keyword BN nanotubes en
dc.subject.keyword growth en
dc.subject.keyword atomic steps en
dc.identifier.urn URN:NBN:fi:aalto-201508063961
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.80.155429
dc.type.version Final published version en


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