Crystal and electronic structure of 3-12 graphene functionalized by fluorine
M.E. Belenkov, V.M. Chernov
Chelyabinsk State University, Chelyabinsk, Russia
Abstract: The structure and electronic properties of a new structural variety of fluorographene were calculated by the density functional theory method. Only one polymorphic variety of fluorographene based on graphene 3-12 is possible, in which all atoms are in equivalent structural positions. The hexagonal unit cell 3-12 of fluorographene contains 12 atoms, the sublimation energy is 13,77 eV/(CF), the band gap is 3,43 eV.
Keywords: graphene, fluorographene, ab initio calculations, crystal structure, electronic properties, polymorphism.
Belenkov, M.E. Crystal and electronic structure of 3-12 graphene functionalized by fluorine / M.E. Belenkov, V.M. Chernov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials: Interuniversity collection of proceedings / Ed. by V.M. Samsonov, N.Yu. Sdobnyakov. – Tver: TSU, 2019. – I. 11. – P. 406-413.
Full text (in Russian): download PDF file