Structure and electronic properties of 5-7 graphene

Open School-Conference of NIS Countries Ultrafine Grained and Nanostructured Materials

Belenkov, M.E.^1 ; Chernov, V.M.^1 ; Belenkov, E.A.^1 ; Morilova, V.M.^2

Physics Department, Chelyabinsk State University, Chelyabinsk

454001, Russia^1

Snezhinsk Physics and Technology Institute, National Research Nuclear University MEPhI, Snezhinsk, Russia^2

关键词: Density functional theory in the generalized gradient approximation;    Graphene layers;    Metallic properties;    Optimized structures;    Sublimation energy;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/447/1/012005/pdf
DOI  :  10.1088/1757-899X/447/1/012005

来源: IOP

【 摘 要 】

The electronic properties and the geometrically optimized structure of the 5-7 graphene layer were calculated by the methods of the density functional theory in the generalized gradient approximations. The L5-7 graphene should have metallic properties, since the density of its electronic states at the Fermi level is different from zero. The sublimation energy is 7.49 eV, which is less than the sublimation energy for the hexagonal graphene layer, but higher than the sublimation energy of such basic polymorphous varieties of graphene as L4-8, L3-12 and L4-6-12.