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

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Sammanfattning

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.
Originalspråkengelska
Artikelnummer205317
TidskriftPhysical Review B (Condensed Matter and Materials Physics)
Volym79
Utgåva20
DOI
StatusPublished - 2009

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  • Naturvetenskap
  • Fysik

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