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

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.

• Författare: C. Mathieu; Xuxu Bai; F. Bournel; J. -J. Gallet; S. Carniato; F. Rochet; F. Sirotti; M. G. Silly; C. Chauvet; D. Krizmancic; Franz Hennies
• Avdelning/ar: MAX IV-laboratoriet
• Publiceringsår: 2009
• Språk: Engelska
• Publikation/Tidskrift/Serie: Physical Review B (Condensed Matter and Materials Physics)
• Volym: 79
• Issue: 20
• Länkar: http://dx.doi.org/10.1103/PhysRevB.79.205317
• 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