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