However, the value of the sublimation energy of the graphene layers is in the range of experimentally synthesized carbon materials that are stable under normal conditions. The sublimation energy of the graphyne layers is in the range from 6.52 to 6.61 eV/atom, which is less than the sublimation energy of the original 元-12 graphene layer (6.66 eV/atom) as well as the sublimation energy of hexagonal graphene (7.76 eV/atom). The graphyne layers were designed by incorporating a carbine chain into the initial 元-12-graphene layer by following rules: for the γ-元-12-graphyne layer, one bond of each three-coordinated atom was substituted by a carbine chain, for the β-元-12-graphyne layer, two bonds of those atoms were replaced, and for α-元-12-graphyne layers three bonds were replaced. Calculations have shown the possibility of stable existence of three main polymorphic conformations of graphyne layers. Geometric optimization and examination of electronic properties of novel graphene architectures were performed within the framework of density functional theory using the gradient approximation. Graphyne layers have been designed by replacing carbon-carbon bonds between three-coordinated (sp2-hybridized) atoms in the graphene layer of 元-12 with diatomic carbine chains. In this paper, a theoretical study of the structure and electronic properties of new polymorphic conformations of graphyne layers modeled on layers of graphene 元-12 was performed.
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