American Physical Society
The possibility of intercalating oxygen to reduce the conductivity of graphite has been investigated by modified intermediate neglect of differential overlap 3 and tight-binding methods. The cluster calculations suggest that the most stable position for the oxygen atom is 1.25 A above a carbon-carbon bond. The tight-binding band calculation predicts the stage-I intercalated graphite to be a zero-indirect-gap semiconductor. Higher-stage intercalated graphite is expected to have a finite insulating gap whose value is governed by the carbon-oxygen interaction.
A.M. Butkus, C.Y. Yang, Y.W. Tsang, and C.Y. Fong, “Model Studies of Oxygen Intercalated Graphite,” Physics Review B 26, 6853-6861 (1982). https://doi.org/10.1103/PhysRevB.26.6853