GRAPHYNE LAYERS FORMED ON THE BASIS OF 5 — 7 GRAPHENE LAYERS

Abstract

The geometrically optimized structure of 43 new polymorphic varieties of L5-7a graphyne layers modeled on the basis of layers 5-7 of graphene has been calculated by the method of MM2 molecular mechanics. It was found that 3 polymorphic varieties of α type and 20 varieties of β and γ types are possible. The γ1 — L5-7α is the most stable layer since it has the minimal deformation parameter Def = 9,0°. Practical applications of new graphyne polymorphs can be used for molecular sieves or hydrogen adsorbents.

Keywords

• graphene
• graphyne layers
• hybrid carbon compounds
• polymorphism
• two-dimensional nanostructures
• crystal structure