Interaction of water molecules with bilayer graphene nanoribbons

I. G. AYALA; R. PIS DIEZ DIEZ; N. A. CORDERO

Granada

Congreso; GRANADA’12 - Graphene Nanoscience: from Dirac Physics to Applications; 2012

One of the ways of producing graphene is the reduction of graphene oxide. In order to improvethis process it is necessary to understand how oxygen and hydrogen atoms interact with thereactive areas (defects and edges) of graphene nanostructures.We have simulated the interaction of water molecules with the edges of bilayer graphene nanorib-bons using a Tight-Binding code (DFTB+). We have changed the water concentration and thekind of edge (zig-zag or armchair). Besides, we have studied the difference between usingpure carbon nanoribbons and nanoribbons with their dangling bonds passivated with hydrogenatoms.