Computer simulation of the three-dimensional structure of fluorinated graphene crystals

Abstract

The calculation of the three-dimensional structure of crystals of fifteen polymorphic varieties of graphene functionalized with fluorine was carried out by the atom-atom potential method. The energy and electronic properties of fluorographene crystals were calculated by the density functional theory method in the generalized gradient approximation. It was established that the distances between the fluorographene layers in different crystal types vary from 0.4727 to 0.5959 nm. The shift vector characterizing the relative shift of adjacent layers in crystals varies in the range from 0 to 0.3714 nm. The sublimation energy of fluorographene crystals is 13.44 ÷ 14.37 eV/(CF) and slightly differs in comparison with monolayers – by 0.04–0.08 eV/(CF). The band gap in crystals varies from 2.51 to 4.60 eV, which is 0.20–0.62 eV less than that of isolated fluorographene layers.