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

Abstract

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.

Electronic Structure and Magnetic Properties of Graphene/Ni3Mn/Ni(111) Trilayer

“…The C K NEXAFS spectra obtained for gr/Ni(111) measured in the PEY and TEY modes ( Fig. 2(g), red dashed and solid curves, respectively) are in very good agreement with previously published data [20,[38][39][40]. Two structures in the ranges 284 − 288 eV and 289.5 − 294.5 eV are assigned to the 1s → π * and 1s → σ * transitions, respectively.…”

Growth and electronic structure of graphene on semiconducting Ge(110)

“…The C K-edge ELNES spectrum of gr/Ge(110), collected in the specular-reflected electron-beam geometry, is shown in the lower part of [ Fig. 3(b)] and compared with the theoretical ELNES (middle part) [39] and NEXAFS (upper part) [40] spectra of graphene and the gr/Ni(111) system. [All theoretical spectra were shifted by the same energy value in order to have the first peak, corresponding to the 1s → π * transition in the theoretical ELNES spectra, energetically coincide with the same peak in the experimental spectrum.…”

Identifying On‐Surface Site‐Selective Chemical Conversions by Theory‐Aided NEXAFS Spectroscopy: The Case of Free‐Base Corroles on Ag(111)

“…[37,38] In such cases, predictive-quality calculations are not only extremelyh elpful, but are even required for the interpretation of the experimental data. In this context,d ifferent approaches, [39][40][41][42][43][44][45][46][47][48][49] based on, fore xample, band-structurec alculations, [40] constrained DFT calculations, [41] andc luster models, [42][43][44][45] have been appliedf or various surface-related molecular structures yielding reasonable agreement with experiment. Calculationso fN EXAFS cross-sectionse mploying planewave-based DFT calculations have recentlyb een reported by Fratesie tal.…”