Li Zhenyu, Zhang Wenhua, Luo Yi, Yang Jinlong, Hou Jian Guo
Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
J Am Chem Soc. 2009 May 13;131(18):6320-1. doi: 10.1021/ja8094729.
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.
我们的第一性原理计算表明，石墨烯的氧化切割是通过形成环氧对然后形成羰基对来实现的。从边缘位置直接形成羰基对以撕裂石墨烯在能量上是不利的。这一原子层面的图景对于开发有效的石墨烯操控方法具有重要价值。所提出的环氧对可能与一些长期以来关于氧化石墨烯的令人困惑的实验观察结果有关。
