How graphene is cut upon oxidation?
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.
Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China. zyli@ustc.edu.cn
Zhenyu
Z
Li
Wenhua
W
Zhang
Yi
Y
Luo
Jinlong
J
Yang
Jian Guo
JG
Hou
D002244:Carbon / Q000737:chemistry*; D055598:Chemical Phenomena; D003460:Crystallization; D006108:Graphite / Q000737:chemistry*; D008956:Models, Chemical; D049329:Nanostructures; D010100:Oxygen / Q000737:chemistry*
D002244:Carbon; D006108:Graphite; D010100:Oxygen