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.
Type: | Article |
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Title: | Information hidden behind a single peak in the C 1s spectrum of graphene on Ir(111) |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1016/j.apsusc.2023.158913 |
Publisher version: | https://doi.org/10.1016/j.apsusc.2023.158913 |
Language: | English |
Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
Keywords: | Graphene, X-ray Photoelectron Spectroscopy, C 1s, Epitaxial growth, Density Functional Theory, Core-hole life time |
UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences |
URI: | https://discovery.ucl.ac.uk/id/eprint/10183881 |
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