Nitrogen 1s NEXAFS and XPS spectroscopy of NH3-saturated Si(001)-2x1: Theoretical predictions and experimental observations at 300 K
Författare
Summary, in English
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.
Avdelning/ar
Publiceringsår
2009
Språk
Engelska
Publikation/Tidskrift/Serie
Physical Review B (Condensed Matter and Materials Physics)
Volym
79
Issue
20
Dokumenttyp
Artikel i tidskrift
Förlag
American Physical Society
Ämne
- Natural Sciences
- Physical Sciences
Nyckelord
- binding energy
- ammonia
- adsorbed layers
- density functional theory
- elemental semiconductors
- EXAFS
- hydrogen bonds
- silicon
- surface
- dynamics
- surface reconstruction
- surface states
- XANES
- photoelectron spectra
- X-ray
Status
Published
ISBN/ISSN/Övrigt
- ISSN: 1098-0121