Abstract
The structure of seven new polymorphic varieties of graphyne layers has been calculated using the density functional theory at the generalized gradient approximation. The model of graphyne layers is based on 4-6-12 graphene layer. For graphyne layers the sublimation energy varies in the range from 6.62 to 7.08 eV atom−1, the band gap ranges from 0 to 0.643 eV. The structures of polymorphs of the graphyne are characterized by deformation parameter the value of which correlates well with the sublimation energy.
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