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arXiv 1303.7407cond-mat.mtrl-sci
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石墨烯-金属界面X射线吸收光谱的理论描述

Theoretical description of X-ray absorption spectroscopy of the graphene-metal interfaces

E. N. Voloshina, R. E. Ovcharenko, A. S. Shulakov, Yu. S. Dedkov

摘要:

本论文考虑了近边X射线吸收光谱(NEXAFS)方法在石墨烯基体系(从自支撑石墨烯到类金属插层体系)研究中的应用。所选系统的NEXAFS光谱计算的框架内的方法,其中包括动态芯孔屏蔽的影响。从系统到系统的光谱变化进行了分析与相应的能带结构计算的帮助下。所得结果与实验数据进行了比较,证明理论与实验之间的良好协议。石墨烯与金属基底相互作用的强度与C-K NEXAFS光谱中π* 和σ* 特征的形状和强度之间存在直接相关性,可以作为描述石墨烯/金属界面相互作用的指纹。

英文摘要:

The present manuscript 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.

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