Stone-Wales defects in graphene-like boron nitride-carbon heterostructures: Formation energies, structural properties, and reactivity

[Display omitted] •The SW-defected graphene-like boron nitride-carbon sheets were studied using DFT.•GBNC heterostructures show enhanced reactivity in comparison with graphene and h-BN.•The bonds adjacent to SW defects are more reactive than bonds in pristine GBNC sheets. The geometries, formation e...

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Veröffentlicht in:	Computational materials science 2017-02, Vol.128, p.243-248
Hauptverfasser:	Petrushenko, Igor K., Petrushenko, Konstantin B.
Format:	Artikel
Sprache:	eng
Schlagworte:	Boron nitride Carbene Defects DFT Energy of formation Formations Graphene Heterostructure Heterostructures Orientation Sheets
Online-Zugang:	Volltext
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