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Clusters binding to the graphene moire on Ir(111): X-ray photoemission compared to density functional calculations

Knudsen, Jan LU ; Feibelman, Peter J.; Gerber, Timm; Grånäs, Elin LU ; Schulte, Karina LU ; Stratmann, Patrick; Andersen, Jesper N LU and Michely, Thomas (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)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
85
issue
3
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
2012-02-24 07:45:45
date last changed
2017-10-01 04:30:51
@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.},
  articleno    = {035407},
  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          = {http://dx.doi.org/10.1103/PhysRevB.85.035407},
  volume       = {85},
  year         = {2012},
}