Humboldt-Universität zu Berlin, Institut für Chemie, 12489 Berlin, Germany.
J Chem Phys. 2013 Apr 21;138(15):154706. doi: 10.1063/1.4801501.
The present paper considers the application of the method of the near-edge X-ray absorption spectroscopy (NEXAFS) for the investigation of the graphene-based systems (from free-standing graphene to the metal-intercalation-like systems). The NEXAFS spectra for the selected systems are calculated in the framework of the approach, which includes the effects of the dynamic core-hole screening. The presented spectral changes from system to system are analysed with the help of the corresponding band-structure calculations. The obtained results are compared with available experimental data demonstrating the excellent agreement between theory and experiment. The direct correlation between the strength of the graphene interaction with the metallic substrate and the spectral distributions (shape and intensities of π* and σ* features in the C K NEXAFS spectra) is found that can be taken as a fingerprint for the description of interaction at the graphene/metal interface.
本文考虑了近边 X 射线吸收光谱（NEXAFS）方法在研究基于石墨烯的系统（从独立的石墨烯到金属嵌入类似系统）中的应用。在包括动态核心空穴屏蔽效应的方法框架内，计算了所选系统的 NEXAFS 光谱。借助相应的能带结构计算，分析了系统间的光谱变化。将获得的结果与现有实验数据进行了比较，理论与实验之间具有极好的一致性。发现了与金属衬底相互作用的石墨烯的强度与光谱分布（C K NEXAFS 光谱中的π和σ特征的形状和强度）之间的直接相关性，这可以作为描述石墨烯/金属界面相互作用的特征。
