Nitrogen 1s NEXAFS and XPS spectroscopy of NH3-saturated Si(001)-2x1: Theoretical predictions and experimental observations at 300 K
(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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https://lup.lub.lu.se/record/1443491
- author
- organization
- publishing date
- 2009
- 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}}, }