STRUCTURAL VARIATIONS OF GRAPHАNE
Беленкова Татьяна Евгеньевна, Владимир Михайлович Чернов, Eugeny A. Belenkov · Radioelectronics Nanosystems Information Technologies · 2016
Calculations of the structure and electronic properties for five structural variations of graphane were performed within the framework of density functional theory (DFT) with generalized gradient approximations (DDA).The electron densities of states and band structure of graphene crystals have been calculated.It has been established that the band gap at the Fermi level for graphane polymorphs varies from 5.50 eV to 5.65 eV.Energy sublimation graphane layers with different structure was varying from 11.33 to 11.48 eV/atom.