Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 131, Issue 18, Pages 6320-+Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja8094729
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Funding
- NSFC [20803071, 50721091, 20533030, 50731160010]
- FANEDD [20071323]
- National Key Basic Research Program [2006CB922004]
- USTC-HP HPC
- SCCAS
- Shanghai Supercomputer Center
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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.
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