dc.contributor.authorSorkin, Anastassia
dc.contributor.authorSu, Haibin
dc.identifier.citationSorkin, A., & Su, H. (2014). The mechanism of transforming diamond nanowires to carbon nanostructures. Nanotechnology, 25(3), 035601-.en_US
dc.description.abstractThe transformation of diamond nanowires (DNWs) with different diameters and geometries upon heating is investigated with density-functional-based tight-binding molecular dynamics. DNWs of ⟨100⟩ and ⟨111⟩ oriented cross-section with projected average line density between 7 and 20 atoms Å−1 transform into carbon nanotubes (CNTs) under gradual heating up to 3500–4000 K. DNWs with projected average line density larger than 25 atoms Å−1 transform into double-wall CNTs. The route of transformation into CNTs clearly exhibits three stages, with the intriguing intermediate structural motif of a carbon nanoscroll (CNS). Moreover, the morphology plays an important role in the transformation involving the CNS as one important intermediate motif to form CNTs. When starting with $\langle \bar {2}1 1\rangle $ oriented DNWs with a square cross-section consisting of two {111} facets facing each other, one interesting structure with 'nano-bookshelf' shape emerges: a number of graphene 'shelves' located inside the CNT, bonding to the CNT walls with sp3 hybridized atoms. The nano-bookshelf structures exist in a wide range of temperatures up to 3000 K. The further transformation from nano-bookshelf structures depends on the strength of the joints connecting shelves with CNT walls. Notably, the nano-bookshelf structure can evolve into two end products: one is CNT via the CNS pathway, the other is graphene transformed directly from the nano-bookshelf structure at high temperature. This work sheds light on the microscopic insight of carbon nanostructure formation mechanisms with the featured motifs highlighted in the pathways.en_US
dc.rights© 2014 IOP Publishing Ltd.en_US
dc.subjectDRNTU::Engineering::Materials::Nanostructured materials
dc.titleThe mechanism of transforming diamond nanowires to carbon nanostructuresen_US
dc.typeJournal Article
dc.contributor.researchInstitute of Advanced Studiesen_US
dc.contributor.schoolSchool of Materials Science and Engineeringen_US

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