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Molecular dynamics of halogenated graphene - hexagonal boron nitride nanoribbons

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dc.contributor Háskólinn í Reykjavík
dc.contributor Reykjavik University
dc.contributor.author Visan, Camelia
dc.contributor.author Anghel, D. V.
dc.contributor.author Nemnes, George Alexandru
dc.contributor.author Manolescu, Andrei
dc.date.accessioned 2018-10-02T14:20:45Z
dc.date.available 2018-10-02T14:20:45Z
dc.date.issued 2016-08
dc.identifier.citation Nemnes, G. A., Visan, C., Anghel, D. V., & Manolescu, A. (2016). Molecular dynamics of halogenated graphene: Hexagonal boron nitride nanoribbons. Journal of Physics: Conference Series, 738(1), 012027. doi.org/10.1088/1742-6596/738/1/012027
dc.identifier.issn 1742-6588
dc.identifier.issn 1742-6596 (eISSN)
dc.identifier.uri https://hdl.handle.net/20.500.11815/862
dc.description.abstract The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using ab initio density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a few interatomic distances wide. Several structures are analyzed, namely pristine graphene, hBN and G-hBN systems. By passivating the nanoribbon edges with hydrogen and different halogen atoms, one may tune the electronic and mechanical properties, like the band gap energies and the natural frequencies of vibration.
dc.description.sponsorship This work was supported by the National Authority for Scientific Research and Innovation (ANCSI) under grant PN16420202.
dc.format.extent 012027
dc.language.iso en
dc.publisher IOP Publishing
dc.relation.ispartofseries Journal of Physics: Conference Series;738(1)
dc.rights info:eu-repo/semantics/openAccess
dc.subject Condensed matter
dc.subject Materials science
dc.subject Physics
dc.subject Eðlisfræði
dc.subject Efnisvísindi
dc.subject Þéttefnisfræði
dc.title Molecular dynamics of halogenated graphene - hexagonal boron nitride nanoribbons
dc.type info:eu-repo/semantics/article
dcterms.license Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
dc.description.version Peer reviewed
dc.identifier.journal Journal of Physics: Conference Series
dc.identifier.doi 10.1088/1742-6596/738/1/012027
dc.contributor.school Tækni- og verkfræðideild (HR)
dc.contributor.school School of Science and Engineering (RU)

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