Diamane quasicrystals

Here we propose the first two-dimensional carbon quasicrystal made entirely of sp(3) -hybridized atoms, namely diamane quasicrystal. This nanostructure is based on incommensurate lattice of two graphene layers twisted by 30 degrees with respect to each other (well-known graphene quasicrystal) with totally hydrogenated or fluorinated surfaces of bilayer graphene (similar to formation of AB-stacked diamane by means of applying high pressure treatment). We describe in detail the features of atomic structure appearing during the formation of quasicrystal. Thermodynamic stability, electronic and mechanical characteristics in comparison with both periodic approximants and AB-stacked diamanes via DFT and MD methods are studied and discussed. Proposed diamane quasicrystals exhibit unique mechanical properties: they are stiffer and more brittle than AB-stacked diamane. Our study shows that quasicrystalline diamane is a prospective material that opens a new way towards the synthesis of inorganic quasicrystals of various compositions with unique set of physical and chemical properties.