Kudin Konstantin N, Ozbas Bulent, Schniepp Hannes C, Prud'homme Robert K, Aksay Ilhan A, Car Roberto
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
Nano Lett. 2008 Jan;8(1):36-41. doi: 10.1021/nl071822y. Epub 2007 Dec 22.
We investigate Raman spectra of graphite oxide and functionalized graphene sheets with epoxy and hydroxyl groups and Stone-Wales and 5-8-5 defects by first-principles calculations to interpret our experimental results. Only the alternating pattern of single-double carbon bonds within the sp2 carbon ribbons provides a satisfactory explanation for the experimentally observed blue shift of the G band of the Raman spectra relative to graphite. To obtain these single-double bonds, it is necessary to have sp3 carbons on the edges of a zigzag carbon ribbon.
我们通过第一性原理计算研究了具有环氧基和羟基的氧化石墨及功能化石墨烯片以及斯通-威尔士缺陷和5-8-5缺陷的拉曼光谱，以解释我们的实验结果。只有sp2碳带内单双键的交替模式才能令人满意地解释拉曼光谱中G带相对于石墨在实验中观察到的蓝移现象。为了得到这些单双键，在锯齿形碳带的边缘必须有sp3碳。
