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.

摘要

采用原子-原子势法计算了十五种多晶型氟功能化石墨烯晶体的三维结构。采用广义梯度近似的密度泛函理论方法计算了荧光石墨烯晶体的能量和电子特性。已确定不同晶体类型中荧光石墨烯层之间的距离从 0.4727 到 0.5959 nm 不等。表征晶体中相邻层相对位移的位移矢量在 0 到 0.3714 nm 范围内变化。荧光石墨烯晶体的升华能量为 13.44 ÷ 14.37 eV/(CF)，与单层相比略有不同——相差 0.04-0.08 eV/(CF)。晶体中的带隙从 2.51 到 4.60 eV 不等，即 0.20-0。