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Nitrogen 1s NEXAFS and XPS spectroscopy of NH3-saturated Si(001)-2x1: Theoretical predictions and experimental observations at 300 K

  • C. Mathieu
  • Xuxu Bai
  • F. Bournel
  • J. -J. Gallet
  • S. Carniato
  • F. Rochet
  • F. Sirotti
  • M. G. Silly
  • C. Chauvet
  • D. Krizmancic
  • Franz Hennies
Publiceringsår: 2009
Språk: Engelska
Publikation/Tidskrift/Serie: Physical Review B (Condensed Matter and Materials Physics)
Volym: 79
Nummer: 20
Dokumenttyp: Artikel i tidskrift
Förlag: American Physical Society


In the light of hybrid functional density-functional theory calculations of the core-excited and core-ionized states, this paper discusses original N 1s x-ray photoemission spectroscopy (XPS) and near-edge x-ray absorption fine-structure (NEXAFS) experimental data on the single-domain (vicinal) Si(001)-2x1 surface saturated by NH3 at 300 K. The theoretical approach enables to discuss the vibrational shape of the N 1s XPS spectrum and quantifies the binding-energy splitting due to intrarow and inter-row hydrogen bondings between amine pairs. The observed N 1s NEXAFS peaks are interpreted through the analysis of the contour maps of the antibonding Kohn-Sham orbitals of the NH2 adsorbate and through the Delta Kohn-Sham calculation of the transition energies, laying a theoretical basis for a discussion of the adsorbate spatial orientation. Finally, suggestions are given for future directions of research to get a further knowledge of a system that has potential applications as a template for molecular layer deposition and supramolecular assembly.


  • Natural Sciences
  • Physical Sciences
  • binding energy
  • ammonia
  • adsorbed layers
  • density functional theory
  • elemental semiconductors
  • hydrogen bonds
  • silicon
  • surface
  • dynamics
  • surface reconstruction
  • surface states
  • photoelectron spectra
  • X-ray


  • ISSN: 1098-0121

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