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

In English

Författare

Summary, in English

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.

Publiceringsår

2012

Språk

Engelska

Publikation/Tidskrift/Serie

Physical Review B (Condensed Matter and Materials Physics)

Volym

85

Issue

3

Dokumenttyp

Artikel i tidskrift

Förlag

American Physical Society

Ämne

  • Atom and Molecular Physics and Optics
  • Natural Sciences
  • Physical Sciences

Status

Published

ISBN/ISSN/Övrigt

  • ISSN: 1098-0121