Layers and tubes of fluorographene C4F: Stability, structural and electronic properties from DFTB calculations

By means of the DFTB band structure calculations we have explored the layers’ isomerism of fluorographene C4F. The relative stability, structural and electronic properties of the C4F layers and nanotubes have been revealed depending on the possible types of fluorine coverage: single-sided, double-sided or so-called non-uniform variants. Our main finding is that the aforementioned types of fluorine coverage are crucial for the morphology of these materials. At the non-uniform or single-sided coverage types the C4F structures aspire to the spontaneous folding in order to minimize their surface tension.