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Density functional theory study of graphite oxide for different oxidation levels

机译:不同氧化水平下氧化石墨的密度泛函理论研究

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摘要

Graphite oxide constitutes a hexagonal carbon network with oxygen atoms in carbon-oxide ether ring formations and hydroxyl molecules. We have studied graphite oxide with a first-principles density functional theory calculation for different oxidation levels. The oxygen atoms form 1,2-ether groups (epoxides) on the carbon grid, with on the adjacent carbon atoms, but at the opposite side of the carbon plane, the hydroxyl molecules. Graphite oxide cannot have 1,3-ether oxygens because of the higher formation energy. The transverse wrinkling of the carbon grid is about 0.5 A, mostly due to the deformation around the hydroxyl bonds, yet the in-plane lattice axes retain the hexagonal features of graphene. A stable graphite oxide structure requires hydroxyl molecules to relax the tension on the carbon grid from the 1,2-ether oxygens. At a low degree of oxidation, graphite oxide is a semiconductor, but when the oxidation is saturated, it turns into an insulator.
机译:氧化石墨与碳氧化物醚环结构中的氧原子和羟基分子构成六边形碳网络。我们用第一原理密度泛函理论计算了不同氧化水平的氧化石墨。氧原子在碳网格上与相邻的碳原子上形成1,2-醚基(环氧化物),但在碳平面的另一侧形成羟基分子。由于较高的形成能,氧化石墨不能具有1,3-醚氧。碳网格的横向起皱约为0.5 A,这主要是由于羟基键周围的变形,而面内晶格轴保留了石墨烯的六边形特征。稳定的氧化石墨结构需要羟基分子来减轻1,2-醚氧在碳网格上的张力。在低氧化度下,氧化石墨是一种半导体,但是当氧化饱和时,它将变成绝缘体。

著录项

  • 来源
    《Physical review》 |2009年第12期|915-922|共8页
  • 作者单位

    Department of Physics, Department of Energy Science, Center for Nanotubes and Nanostructured Composites, Sungkyunkwan University, Suwon 440-746, Korea;

    Department of Physics, Department of Energy Science, Center for Nanotubes and Nanostructured Composites, Sungkyunkwan University, Suwon 440-746, Korea;

    Department of Physics, Department of Energy Science, Center for Nanotubes and Nanostructured Composites, Sungkyunkwan University, Suwon 440-746, Korea;

    Department of Physics, Department of Energy Science, Center for Nanotubes and Nanostructured Composites, Sungkyunkwan University, Suwon 440-746, Korea;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    oxide surfaces; theory of crystal structure; crystal symmetry; calculations and modeling;

    机译:氧化物表面晶体结构理论晶体对称性计算和建模;

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