Structures and Electronic Properties of Graphyne Layers

Tatyana Belenkova; Vladimir Chernov; Viktor Mavrinskii

doi:10.4028/www.scientific.net/MSF.845.239

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HomeMaterials Science ForumMaterials Science Forum Vol. 845Structures and Electronic Properties of Graphyne...

Structures and Electronic Properties of Graphyne Layers

Abstract:

Theoretical scheme is proposed for obtaining layered compounds consisting of carbon atoms in the sp-and sp²-hybridized states. This scheme is used to find the possibility of existing the seven basic structural modifications of graphyne: α-, β1-, β2-, β3-, γ1-, γ2-, and γ3-graphyne. The basic structural modifications of graphyne contain diatomic polyyne chains and consist only of carbon atoms in two different crystallographically equivalent states. Other nonbasic structural modifications of graphyne can be formed via the elongation of the carbyne chains and via the formation of graphyne layers with a mixed structure consisting of basic layer fragments. The geometrical optimization of the structure and the calculation of energy characteristics and electronic properties of graphyne layers were performed using ab initio calculations based on the density functional theory in the generalized gradient approximation. The energy of sublimation is found to be maximal for γ graphynes, which should be the most stable structural modifications of graphyne.

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Periodical:

Materials Science Forum (Volume 845)

Pages:

239-242

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.845.239

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Online since:

March 2016

Authors:

Tatyana Belenkova*, Vladimir Chernov, Viktor Mavrinskii

Keywords:

Carbon, Crystal Structure, Electronic Properties, Graphene, Graphyne

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