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

Mathieu, C. ; Bai, Xuxu ; Bournel, F. ; Gallet, J. -J. ; Carniato, S. ; Rochet, F. ; Sirotti, F. ; Silly, M. G. ; Chauvet, C. and Krizmancic, D. , et al. (2009) In Physical Review B (Condensed Matter and Materials Physics) 79(20).
Abstract
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... (More)
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. (Less)
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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
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
in
Physical Review B (Condensed Matter and Materials Physics)
volume
79
issue
20
article number
205317
publisher
American Physical Society
external identifiers
  • wos:000266501500075
  • scopus:67649130772
ISSN
1098-0121
DOI
10.1103/PhysRevB.79.205317
language
English
LU publication?
yes
id
da919ca1-daba-407d-aed2-fea62bbd6dd2 (old id 1443491)
date added to LUP
2016-04-01 15:00:36
date last changed
2022-03-22 03:03:32
@article{da919ca1-daba-407d-aed2-fea62bbd6dd2,
  abstract     = {{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.}},
  author       = {{Mathieu, C. and Bai, Xuxu and Bournel, F. and Gallet, J. -J. and Carniato, S. and Rochet, F. and Sirotti, F. and Silly, M. G. and Chauvet, C. and Krizmancic, D. and Hennies, Franz}},
  issn         = {{1098-0121}},
  keywords     = {{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}},
  language     = {{eng}},
  number       = {{20}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review B (Condensed Matter and Materials Physics)}},
  title        = {{Nitrogen 1s NEXAFS and XPS spectroscopy of NH3-saturated Si(001)-2x1: Theoretical predictions and experimental observations at 300 K}},
  url          = {{http://dx.doi.org/10.1103/PhysRevB.79.205317}},
  doi          = {{10.1103/PhysRevB.79.205317}},
  volume       = {{79}},
  year         = {{2009}},
}