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Reactivity of diamanes against oxidation: A DFT study
(Elsevier, 2023) Kaya, Savas; Dua, Harkishan; Sarkar, Utpal; Demin, Victor A.; Kvashnin, Alexander G.
Diamanes, ultrathin diamond films represent a very promising class of two-dimensional carbon materials that attracts attention due to broad potential applications starting from sensing and optics and finishing with me-chanical applications. We investigate here the ability of diamanes with hydrogenated and fluorinated surfaces to confront the oxidation by performing the density functional calculations. Simulation of adsorption of atomic and molecular oxygen shows the greater oxidation resistance of fluorinated diamanes in comparison with hydro-genated ones making these 2D materials promising for various applications where intensive oxidation is present.