Clusters binding to the graphene moire on Ir(111): X-ray photoemission compared to density functional calculations
(2012) In Physical Review B (Condensed Matter and Materials Physics) 85(3).- Abstract
- Our understanding of metal-atom cluster adsorption on graphene on Ir(111) is based on elementary chemical ideas, rehybridization, and buckling, supported by density functional theory (DFT) calculations. We tested the DFT picture by comparing calculated core level spectra to x-ray photoemission spectroscopy (XPS) measurements. For pristine graphene, which forms a gently undulating moire on Ir(111), DFT predicts a 140 meV modulation of C 1s core level shifts (CLS), consistent with the measured spectrum. With Pt clusters adsorbed, measured Pt 4f CLS of the adsorbed clusters also support the calculations. The modulation of the C 1s spectrum is strengthened with clusters adsorbed, and C-atom ionization potentials under and in the vicinity of... (More)
- Our understanding of metal-atom cluster adsorption on graphene on Ir(111) is based on elementary chemical ideas, rehybridization, and buckling, supported by density functional theory (DFT) calculations. We tested the DFT picture by comparing calculated core level spectra to x-ray photoemission spectroscopy (XPS) measurements. For pristine graphene, which forms a gently undulating moire on Ir(111), DFT predicts a 140 meV modulation of C 1s core level shifts (CLS), consistent with the measured spectrum. With Pt clusters adsorbed, measured Pt 4f CLS of the adsorbed clusters also support the calculations. The modulation of the C 1s spectrum is strengthened with clusters adsorbed, and C-atom ionization potentials under and in the vicinity of the Pt clusters are shifted enough to be experimentally distinguished as a broad shoulder of positive C 1s CLSs. Furthermore, DFT calculations imply that sp(2) to sp(3) graphene rehybridization of C atoms below the Pt cluster induces a 1.1 eV CLS splitting between Pt- and Ir-bonded C atoms; this prediction is also consistent with the XPS data. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/2358601
- author
- Knudsen, Jan LU ; Feibelman, Peter J. ; Gerber, Timm ; Grånäs, Elin LU ; Schulte, Karina LU ; Stratmann, Patrick ; Andersen, Jesper N LU and Michely, Thomas
- organization
- publishing date
- 2012
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Review B (Condensed Matter and Materials Physics)
- volume
- 85
- issue
- 3
- article number
- 035407
- publisher
- American Physical Society
- external identifiers
-
- wos:000298921700004
- scopus:84856427904
- ISSN
- 1098-0121
- DOI
- 10.1103/PhysRevB.85.035407
- language
- English
- LU publication?
- yes
- id
- af9da94b-1ae3-4c29-9d46-d07f141255ff (old id 2358601)
- date added to LUP
- 2016-04-01 14:58:07
- date last changed
- 2022-03-22 02:47:09
@article{af9da94b-1ae3-4c29-9d46-d07f141255ff,
abstract = {{Our understanding of metal-atom cluster adsorption on graphene on Ir(111) is based on elementary chemical ideas, rehybridization, and buckling, supported by density functional theory (DFT) calculations. We tested the DFT picture by comparing calculated core level spectra to x-ray photoemission spectroscopy (XPS) measurements. For pristine graphene, which forms a gently undulating moire on Ir(111), DFT predicts a 140 meV modulation of C 1s core level shifts (CLS), consistent with the measured spectrum. With Pt clusters adsorbed, measured Pt 4f CLS of the adsorbed clusters also support the calculations. The modulation of the C 1s spectrum is strengthened with clusters adsorbed, and C-atom ionization potentials under and in the vicinity of the Pt clusters are shifted enough to be experimentally distinguished as a broad shoulder of positive C 1s CLSs. Furthermore, DFT calculations imply that sp(2) to sp(3) graphene rehybridization of C atoms below the Pt cluster induces a 1.1 eV CLS splitting between Pt- and Ir-bonded C atoms; this prediction is also consistent with the XPS data.}},
author = {{Knudsen, Jan and Feibelman, Peter J. and Gerber, Timm and Grånäs, Elin and Schulte, Karina and Stratmann, Patrick and Andersen, Jesper N and Michely, Thomas}},
issn = {{1098-0121}},
language = {{eng}},
number = {{3}},
publisher = {{American Physical Society}},
series = {{Physical Review B (Condensed Matter and Materials Physics)}},
title = {{Clusters binding to the graphene moire on Ir(111): X-ray photoemission compared to density functional calculations}},
url = {{https://lup.lub.lu.se/search/files/4276065/2365685.pdf}},
doi = {{10.1103/PhysRevB.85.035407}},
volume = {{85}},
year = {{2012}},
}