Department of Science, Southwest University of Science and Technology, Mianyang 621010 Sichuan Province, People's Republic of China.
J Mol Model. 2013 Mar;19(3):1429-34. doi: 10.1007/s00894-012-1701-z. Epub 2012 Dec 9.
To further understand the structure of graphene oxide, several structures of graphene oxide were systematically investigated using density functional theory (DFT). Our models consisted of a hexagonal in-plane structure of graphene with epoxy groups, and different oxidation levels. We found that different arrangements of these units yielded a range of vibrational spectra. Raman positions of the D and G bands depend sensitively on the local atomic configurations. Both structure energy and spectra computations indicate that the oxidation functional groups are energetically favorable to aggregate together and to be close to one another on the opposite side of graphene surface.
为了进一步了解氧化石墨烯的结构，我们使用密度泛函理论（DFT）系统地研究了氧化石墨烯的几种结构。我们的模型由具有环氧基团的石墨烯的六边形平面结构和不同的氧化水平组成。我们发现，这些单元的不同排列产生了一系列的振动光谱。D 和 G 带的拉曼位置对局部原子构型非常敏感。结构能量和光谱计算都表明，氧化官能团在能量上有利于聚集在一起，并在石墨烯表面的另一侧彼此靠近。
