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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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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
publisher
American Physical Society
external identifiers
  • wos:000266501500075
  • scopus:67649130772
ISSN
1098-0121
DOI
10.1103/PhysRevB.79.205317
language
English
LU publication?
yes
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da919ca1-daba-407d-aed2-fea62bbd6dd2 (old id 1443491)
date added to LUP
2009-07-24 12:58:00
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2017-10-29 04:06:38
@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.},
  articleno    = {205317},
  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},
  keyword      = {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},
  volume       = {79},
  year         = {2009},
}