---
_id: '13729'
abstract:
- lang: eng
text: The functionalization of the Si(001) surface by pyrrole and polypyrrole
is investigated by means of first-principles pseudopotential calculations. We
find dissociative reactions, leading to the partial fragmentation of the molecule,
to be energetically most favored for pyrrole adsorption. The lowest-energy configuration
for monolayer coverage is characterized by pyrrole rings bonded to the surface
via Si–N linkage. In coexistence with adsorption geometries where both N and C
are bonded to the surface, this structure accounts very well for the available
experimental data. Chemisorption of pyrrole is found to effectively passivate
the Si(001) surface, irrespective of the details of the adsorption geometry. The
formation of well-ordered polypyrrole structures on Si(001) may require chemical
modifications of the polypyrrole chains in order to account for the lattice mismatch.
author:
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: K.
full_name: Seino, K.
last_name: Seino
citation:
ama: Schmidt WG, Seino K. Pyrrole (C4H4NH) and Polypyrrole Functionalized Silicon
Surfaces Calculated from First Principles. Surface Review and Letters.
2003;10(2-3):221-226. doi:10.1142/s0218625x03004901
apa: Schmidt, W. G., & Seino, K. (2003). Pyrrole (C4H4NH) and Polypyrrole Functionalized
Silicon Surfaces Calculated from First Principles. Surface Review and Letters,
10(2–3), 221–226. https://doi.org/10.1142/s0218625x03004901
bibtex: '@article{Schmidt_Seino_2003, title={Pyrrole (C4H4NH) and Polypyrrole Functionalized
Silicon Surfaces Calculated from First Principles}, volume={10}, DOI={10.1142/s0218625x03004901},
number={2–3}, journal={Surface Review and Letters}, author={Schmidt, Wolf Gero
and Seino, K.}, year={2003}, pages={221–226} }'
chicago: 'Schmidt, Wolf Gero, and K. Seino. “Pyrrole (C4H4NH) and Polypyrrole Functionalized
Silicon Surfaces Calculated from First Principles.” Surface Review and Letters
10, no. 2–3 (2003): 221–26. https://doi.org/10.1142/s0218625x03004901.'
ieee: 'W. G. Schmidt and K. Seino, “Pyrrole (C4H4NH) and Polypyrrole Functionalized
Silicon Surfaces Calculated from First Principles,” Surface Review and Letters,
vol. 10, no. 2–3, pp. 221–226, 2003, doi: 10.1142/s0218625x03004901.'
mla: Schmidt, Wolf Gero, and K. Seino. “Pyrrole (C4H4NH) and Polypyrrole Functionalized
Silicon Surfaces Calculated from First Principles.” Surface Review and Letters,
vol. 10, no. 2–3, 2003, pp. 221–26, doi:10.1142/s0218625x03004901.
short: W.G. Schmidt, K. Seino, Surface Review and Letters 10 (2003) 221–226.
date_created: 2019-10-09T12:52:10Z
date_updated: 2025-12-16T07:23:25Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1142/s0218625x03004901
intvolume: ' 10'
issue: 2-3
language:
- iso: eng
page: 221-226
publication: Surface Review and Letters
publication_identifier:
issn:
- 0218-625X
- 1793-6667
publication_status: published
status: public
title: Pyrrole (C4H4NH) and Polypyrrole Functionalized Silicon Surfaces Calculated
from First Principles
type: journal_article
user_id: '16199'
volume: 10
year: '2003'
...
---
_id: '13730'
abstract:
- lang: eng
text: The influence of hydrogen on the reconstruction of InP(001) surfaces
is studied by first-principles calculations. One-monolayer phosphorus forming
oppositely buckled dimers with one hydrogen adsorbed per dimer is energetically
favored for a wide range of surface preparation conditions. The electronic structure
and STM image calculated for this adsorbate geometry agree well with the experimental
findings obtained after annealing of MOVPE-grown InP samples. The Si(001)-like
surface ordering as well as the surface band gap of more than 1 eV, supposedly
arising from electron correlation effects [Li et al., Phys. Rev. Lett.82, 1879
(1999)], are naturally explained by the hydrogen-stabilized surface structure
favored by the total-energy calculations.
author:
- first_name: P. H.
full_name: Hahn, P. H.
last_name: Hahn
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Hahn PH, Schmidt WG. Surface Ordering of P-rich InP(001): Hydrogen Stabilization
vs Electron Correlation. Surface Review and Letters. 2003;10(2-3):163-167.
doi:10.1142/s0218625x03004913'
apa: 'Hahn, P. H., & Schmidt, W. G. (2003). Surface Ordering of P-rich InP(001):
Hydrogen Stabilization vs Electron Correlation. Surface Review and Letters,
10(2–3), 163–167. https://doi.org/10.1142/s0218625x03004913'
bibtex: '@article{Hahn_Schmidt_2003, title={Surface Ordering of P-rich InP(001):
Hydrogen Stabilization vs Electron Correlation}, volume={10}, DOI={10.1142/s0218625x03004913},
number={2–3}, journal={Surface Review and Letters}, author={Hahn, P. H. and Schmidt,
Wolf Gero}, year={2003}, pages={163–167} }'
chicago: 'Hahn, P. H., and Wolf Gero Schmidt. “Surface Ordering of P-Rich InP(001):
Hydrogen Stabilization vs Electron Correlation.” Surface Review and Letters
10, no. 2–3 (2003): 163–67. https://doi.org/10.1142/s0218625x03004913.'
ieee: 'P. H. Hahn and W. G. Schmidt, “Surface Ordering of P-rich InP(001): Hydrogen
Stabilization vs Electron Correlation,” Surface Review and Letters, vol.
10, no. 2–3, pp. 163–167, 2003, doi: 10.1142/s0218625x03004913.'
mla: 'Hahn, P. H., and Wolf Gero Schmidt. “Surface Ordering of P-Rich InP(001):
Hydrogen Stabilization vs Electron Correlation.” Surface Review and Letters,
vol. 10, no. 2–3, 2003, pp. 163–67, doi:10.1142/s0218625x03004913.'
short: P.H. Hahn, W.G. Schmidt, Surface Review and Letters 10 (2003) 163–167.
date_created: 2019-10-09T12:57:01Z
date_updated: 2025-12-16T07:23:08Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1142/s0218625x03004913
intvolume: ' 10'
issue: 2-3
language:
- iso: eng
page: 163-167
publication: Surface Review and Letters
publication_identifier:
issn:
- 0218-625X
- 1793-6667
publication_status: published
status: public
title: 'Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation'
type: journal_article
user_id: '16199'
volume: 10
year: '2003'
...
---
_id: '13765'
abstract:
- lang: eng
text: We calculate the reflectance anisotropy for GaP(001)(2×4) surfaces
using a real-space multigrid method and ab initio pseudopotentials. Our results
obtained within DFT-LDA show good qualitative agreement with recent experiments.
This holds in particular for the stoichiometric trends. A strong negative anisotropy
at low photon energies is linked to the formation of Ga–Ga bonds along the [110]
direction. There are discrepancies, however, with respect to the line shape and
the energetic positions of characteristic peaks. Substantial improvement is achieved
by using a numerically efficient GW approach with approximations for local-field
effects and dynamical screening. We find that the spectral features related to
transitions between surface perturbed bulk wave functions are more strongly affected
by self-energy corrections than anisotropies directly linked to surface electronic
states.
author:
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: J. L.
full_name: FATTEBERT, J. L.
last_name: FATTEBERT
- first_name: J.
full_name: BERNHOLC, J.
last_name: BERNHOLC
- first_name: F.
full_name: BECHSTEDT, F.
last_name: BECHSTEDT
citation:
ama: Schmidt WG, FATTEBERT JL, BERNHOLC J, BECHSTEDT F. SELF-ENERGY EFFECTS IN THE
OPTICAL ANISOTROPY OF GaP(001). Surface Review and Letters. 1999;6(6):1159-1165.
doi:10.1142/s0218625x99001281
apa: Schmidt, W. G., FATTEBERT, J. L., BERNHOLC, J., & BECHSTEDT, F. (1999).
SELF-ENERGY EFFECTS IN THE OPTICAL ANISOTROPY OF GaP(001). Surface Review and
Letters, 6(6), 1159–1165. https://doi.org/10.1142/s0218625x99001281
bibtex: '@article{Schmidt_FATTEBERT_BERNHOLC_BECHSTEDT_1999, title={SELF-ENERGY
EFFECTS IN THE OPTICAL ANISOTROPY OF GaP(001)}, volume={6}, DOI={10.1142/s0218625x99001281},
number={6}, journal={Surface Review and Letters}, author={Schmidt, Wolf Gero and
FATTEBERT, J. L. and BERNHOLC, J. and BECHSTEDT, F.}, year={1999}, pages={1159–1165}
}'
chicago: 'Schmidt, Wolf Gero, J. L. FATTEBERT, J. BERNHOLC, and F. BECHSTEDT. “SELF-ENERGY
EFFECTS IN THE OPTICAL ANISOTROPY OF GaP(001).” Surface Review and Letters
6, no. 6 (1999): 1159–65. https://doi.org/10.1142/s0218625x99001281.'
ieee: 'W. G. Schmidt, J. L. FATTEBERT, J. BERNHOLC, and F. BECHSTEDT, “SELF-ENERGY
EFFECTS IN THE OPTICAL ANISOTROPY OF GaP(001),” Surface Review and Letters,
vol. 6, no. 6, pp. 1159–1165, 1999, doi: 10.1142/s0218625x99001281.'
mla: Schmidt, Wolf Gero, et al. “SELF-ENERGY EFFECTS IN THE OPTICAL ANISOTROPY OF
GaP(001).” Surface Review and Letters, vol. 6, no. 6, 1999, pp. 1159–65,
doi:10.1142/s0218625x99001281.
short: W.G. Schmidt, J.L. FATTEBERT, J. BERNHOLC, F. BECHSTEDT, Surface Review and
Letters 6 (1999) 1159–1165.
date_created: 2019-10-10T12:56:47Z
date_updated: 2025-12-05T13:29:27Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1142/s0218625x99001281
funded_apc: '1'
intvolume: ' 6'
issue: '6'
language:
- iso: eng
page: 1159-1165
publication: Surface Review and Letters
publication_identifier:
issn:
- 0218-625X
- 1793-6667
publication_status: published
status: public
title: SELF-ENERGY EFFECTS IN THE OPTICAL ANISOTROPY OF GaP(001)
type: journal_article
user_id: '16199'
volume: 6
year: '1999'
...