Published in
American Chemical Society, Journal of the American Chemical Society, 18(131), p. 6320-6321, 2009
DOI: 10.1021/ja8094729
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How Graphene Is Cut upon Oxidation?
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Abstract
Our first principles calculations reveal that an oxidative cut of graphene is realized by forming epoxy and then carbonyl pairs. Direct formation of a carbonyl pair to tear graphene up from an edge position is not favorable in energy. This atomic picture is valuable for developing effective means of graphene manipulation. The proposed epoxy pairs may be related to some long puzzling experimental observations on graphene oxide.