Department of Physics, Department of Energy Science, Sungkyunkwan Advanced Institute of Nanotechnology, Center for Nanotubes and Nanostructured Composites, Sungkyunkwan University, Suwon 440-746, South Korea.
Phys Chem Chem Phys. 2010 Feb 21;12(7):1595-9. doi: 10.1039/b919683h. Epub 2010 Jan 12.
Different bulk structures of graphite oxide were systematically investigated using density functional theory (DFT). Our model consisted of a hexagonal in-plane structure of graphene with hydroxyl and epoxide groups, and different oxidation levels and water content. The graphitic AB stacking order was stable in anhydrous graphite oxide, independent of oxidation levels. The hydrogen bonding interaction of layers became weaker as the oxidation level increased to the saturation limit. When water molecules were present in highly oxidized graphite oxide, the AB stacking order was broken due to entropic disorder. The interlayer distances increased with the oxidation level: the interlayer distance was 5.1 A for low oxidation graphite oxide and 5.8 A for high oxidation graphite oxide. The calculated interlayer distance of hydrated graphite oxide was 7.3 A, which is in excellent agreement with experimental observations.
采用密度泛函理论（DFT）系统研究了不同块状结构的氧化石墨。我们的模型由具有羟基和环氧基团的石墨烯的六方平面结构以及不同的氧化水平和含水量组成。无水氧化石墨中石墨 AB 堆积有序是稳定的，与氧化水平无关。随着氧化水平增加到饱和极限，层间氢键相互作用减弱。当高氧化石墨中存在水分子时，由于熵无序，AB 堆积有序被破坏。层间距离随氧化水平增加而增加：低氧化石墨的层间距离为 5.1 Å，高氧化石墨的层间距离为 5.8 Å。计算得到的水合氧化石墨的层间距离为 7.3 Å，与实验观察结果非常吻合。
