Fig. 2: Structural properties of graphene oxide.
From: Structure and chemistry of graphene oxide in liquid water from first principles
Histograms of the C–C distance dC–C (a), the \(\widehat{{\rm{CCC}}}\) angle (b), and the \(\widehat{{\rm{COC}}}\) angle (c) for semiordered (black) and random (red) graphene oxide models. Blue dashed lines correspond to the values in reference systems: dC–C = 1.42 Å in graphene, \({\widehat{{\rm{CCC}}}}_{s{p}^{3}}=109.2{8}^{\circ }\), \({\widehat{{\rm{CCC}}}}_{s{p}^{2}}=12{0}^{\circ }\), and \(\widehat{{\rm{COC}}}=6{0}^{\circ }\) for epoxide. d Histogram of the \(\widehat{{\rm{COH}}}\) angle for the GO in vacuum (dashed lines) and GO solvated in water (solid lines). e Snapshots of the different H bonds (visualized as blue dashed lines) types classified in Table 3. The atoms of each type of chemical function (hydroxyl group or epoxide) involved in the H bonds between the surface and H2O are highlighted in orange.
