Zhang Kan, Yu Shansheng, Jv Baoming, Zheng Weitao
Department of Materials Science, Key Laboratory of Mobile Materials, Ministry of Education, and State Key Laboratory of Automotive Simulation and Control, Jilin University, Changchun, 130012, China.
Phys Chem Chem Phys. 2016 Oct 19;18(41):28418-28427. doi: 10.1039/c6cp03987a.
In this work, the adsorption of Rhodamine 6G molecules on some graphene substrates is investigated using density functional theory. Some simple models, such as those of perfect graphene, defective graphene, *O/*OH modified graphene and B/N doping graphene, are constructed as substrates to simulate graphene oxide and B/N doping graphene sheets. It is demonstrated that the interactions of Rhodamine 6G molecules with graphene materials are strong. In particular, the amine group of Rhodamine 6G molecules can favor the formation of a chemical bond with some graphene substrates characterized by under-coordinated atoms. The chemical interactions would lead to significant changes in the electronic structures of graphene substrates, which have the potential to tune the electronic properties of graphene. In addition, our calculations predict that the epoxy/hydroxyl group attached to the surface of graphene could be removed by Rhodamine 6G molecules, which suggests that the reduction reaction may occur in graphene oxide upon Rhodamine 6G doping. The surface plasmon resonance spectra of R6G adsorbed on some graphene substrates are also characterized, which are well in agreement with some computational results. Therefore, combined with experimental observations, our results provide an insight into the interaction of Rhodamine 6G molecules with graphene materials.
在这项工作中，使用密度泛函理论研究了罗丹明6G分子在某些石墨烯基底上的吸附情况。构建了一些简单模型，如完美石墨烯、缺陷石墨烯、O/OH修饰石墨烯和B/N掺杂石墨烯等作为基底，以模拟氧化石墨烯和B/N掺杂石墨烯片。结果表明，罗丹明6G分子与石墨烯材料之间的相互作用很强。特别是，罗丹明6G分子的胺基有利于与一些以配位不足原子为特征的石墨烯基底形成化学键。这种化学相互作用将导致石墨烯基底电子结构的显著变化，这有可能调节石墨烯的电子性质。此外，我们的计算预测，附着在石墨烯表面的环氧基/羟基可能会被罗丹明6G分子去除，这表明在罗丹明6G掺杂时氧化石墨烯可能会发生还原反应。还对吸附在某些石墨烯基底上的R6G的表面等离子体共振光谱进行了表征，其与一些计算结果吻合良好。因此，结合实验观察，我们的结果为深入了解罗丹明6G分子与石墨烯材料之间的相互作用提供了依据。
