Density functional theory study of graphite oxide for different oxidation levels
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- 27 March 2009
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 79 (12) , 125435
- https://doi.org/10.1103/physrevb.79.125435
Abstract
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 , 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.
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