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Molecular dynamics of halogenated graphene - hexagonal boron nitride nanoribbons

Molecular dynamics of halogenated graphene - hexagonal boron nitride nanoribbons


Titill: Molecular dynamics of halogenated graphene - hexagonal boron nitride nanoribbons
Höfundur: Visan, Camelia
Anghel, D. V.
Nemnes, George Alexandru   orcid.org/0000-0002-8500-4953
Manolescu, Andrei   orcid.org/0000-0002-0713-4664
Útgáfa: 2016-08
Tungumál: Enska
Umfang: 012027
Háskóli/Stofnun: Háskólinn í Reykjavík
Reykjavik University
Deild: Tækni- og verkfræðideild (HR)
School of Science and Engineering (RU)
Birtist í: Journal of Physics: Conference Series;738(1)
ISSN: 1742-6588
1742-6596 (eISSN)
DOI: 10.1088/1742-6596/738/1/012027
Efnisorð: Condensed matter; Materials science; Physics; Eðlisfræði; Efnisvísindi; Þéttefnisfræði
URI: https://hdl.handle.net/20.500.11815/862

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Tilvitnun:

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

Útdráttur:

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.

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