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dc.contributor.authorArtyukhov, Vasilii I.
Liu, Yuanyue
Yakobson, Boris I.
dc.date.accessioned 2013-04-01T15:19:42Z
dc.date.available 2013-04-01T15:19:42Z
dc.date.issued 2012
dc.identifier.citation Artyukhov, Vasilii I., Liu, Yuanyue and Yakobson, Boris I.. "Equilibrium at the edge and atomistic mechanisms of graphene growth." PNAS, 109, no. 38 (2012) National Academy of Sciences: 15136-15140. http://dx.doi.org/10.1073/pnas.1207519109.
dc.identifier.urihttps://hdl.handle.net/1911/70875
dc.description.abstract The morphology of graphene is crucial for its applications, yet an adequate theory of its growth is lacking: It is either simplified to a phenomenological-continuum level or is overly detailed in atomistic simulations, which are often intractable. Here we put forward a comprehensive picture dubbed nanoreactor, which draws from ideas of step-flow crystal growth augmented by detailed first-principles calculations. As the carbon atoms migrate fromthe feedstock to catalyst to final graphene lattice, they go through a sequence of states whose energy levels can be computed and arranged into a step-by-step map. Analysis begins with the structure and energies of arbitrary edges to yield equilibrium island shapes. Then, it elucidates how the atoms dock at the edges and how they avoid forming defects. The sequence of atomic row assembly determines the kinetic anisotropy of growth, and consequently, graphene island morphology, explaining a number of experimental facts and suggesting how the growth product can further be improved. Finally, this analysis adds a useful perspective on the synthesis of carbon nanotubes and its essential distinction from graphene.
dc.language.iso eng
dc.publisher National Academy of Sciences
dc.rights Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.title Equilibrium at the edge and atomistic mechanisms of graphene growth
dc.type Journal article
dc.contributor.funder Office of Naval Research
dc.contributor.funder Air Force Office of Scientific Research
dc.contributor.funder Welch Foundation
dc.contributor.funder National Institute for Computational Sciences and the Data Analysis and Visualization Cyberinfrastructure
dc.citation.journalTitle PNAS
dc.contributor.org Richard E. Smalley Institute for Nanoscale Science and Technology
dc.subject.keywordcatalysis
Wulff construction
kinetics
growth shape
dc.citation.volumeNumber 109
dc.citation.issueNumber 38
dc.embargo.terms none
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1073/pnas.1207519109
dc.identifier.pmcid PMC3458398
dc.identifier.pmid 22949702
dc.identifier.grantID N00014-11-1077 (Office of Naval Research)
dc.identifier.grantID FA9550-10-1-0287 (Air Force Office of Scientific Research)
dc.identifier.grantID C-1590 (Welch Foundation)
dc.identifier.grantID OCI-0959097 (National Institute for Computational Sciences and the Data Analysis and Visualization Cyberinfrastructure)
dc.type.publication publisher version
dc.citation.firstpage 15136
dc.citation.lastpage 15140


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