Mechanical properties of graphite oxides:Ab initiosimulations and continuum theory

Abstract

The mechanical properties of oxidized graphitic layers are calculated by atomic ab initio simulations and continuum theory of elasticity. The adsorption of atomic oxygen atoms induces a nanocorrugation as well as a local bonding reinforcement that modify the bending coefficient of a graphite layer. As a matter of fact, a surface oxygen composition of 12.5% leads to an increase of the rigidity coefficient by more than a factor of 40. We thus demonstrate that oxidation also has a considerable impact on the mechanical properties of graphite structures.