Modeling the structure and electronic properties of new polymorphic L4-8 hydroxygraphene varieties

Modeling of the structure and electronic properties was carried out from first principles for polymorphic varieties graphene functionalized by hydroxyl groups (hydroxygraphene), where basic layer consisted exclusively 4 to 8 paired topological defects. Calculations L4-8 hydroxygraphene layers were performed density functional theory method utilizing generalized gradient approximation. As a result modeling, possibility stable existence five established. However, one structural variety L4-8‑T3, which has c2 / m11 symmetry, is unstable. Lengths elementary translation vectors are greater than corresponding values similar fluorine-functionalized 0.02 – 0.15 Å. The in less fluorographene 0.05 0.14 mg m2. sublimation energies range 17.44 18.52 eV (COH). T4 expected be most with maximum energy. width band gap minimal T1 (3.24 eV), while T6 (4.48 eV). variation turned narrower compared layers.