Two-dimensional nucleation and growth mechanism explaining graphene oxide structures

Abstract

Using first-principles calculations accompanied by experimental data, we present a study on the structural evolution of graphene during oxidation to form partially oxidized graphene oxide. Our simulations show that local distortions in graphene induced by bond formation with adatoms indirectly lead to a "symbiotic" behavior of co-adsorbed oxygen atoms. Namely, the adatoms tend to mutually stabilize the adsorption and possibly migrate on graphene in groups of some small number of atoms. These theoretical results provide an explanation for the experimentally observed structures of graphene oxide. © 2012 American Physical Society.