Botta, C; Loi, F; Alfè, D; Baraldi, A; (2024) Information hidden behind a single peak in the C 1s spectrum of graphene on Ir(111). Applied Surface Science , 646 , Article 158913. 10.1016/j.apsusc.2023.158913.

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Abstract

The energy resolution that can be achieved in x-ray photoelectron spectroscopy experiments allows to disentangle the contribution arising from the presence of a large variety of surface atoms in non-equivalent configurations which manifests itself not only with the appearance of different spectral components, but also as unusual lineshape. In the present work, we show that the fit of the C 1s core level spectrum of graphene grown on Ir(1 1 1) realized using 200 peaks based on ab initio calculations, accounting for the non-equivalent C atoms in the 10×10 moiré cell, does not improve the fit quality with respect to the use of a single component. On the contrary, the quantitative fit quality can be drastically increased by introducing a dependency of the Lorentzian width on the distance between C and Ir first-layer atoms. This result is associated to the different electronic properties, and in particular to the different density of states of the σ and π bands, of C atoms sitting on TOP (hills) or FCC (valleys) regions of graphene which affect the lifetimes of the core-holes generated during the photoemission process.

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