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Title: Nonresonant formation of H{sup -} near unreconstructed Si(100) surfaces

Abstract

We calculate ab initio the fraction of outgoing negative hydrogen ions that are normally incident on an unreconstructed Si(100) surface with kinetic energies between 50 and 150 eV. The ground-state electronic structure of the surface is derived from a self-consistent screened Thomas-Fermi-von Weizsaecker pseudopotential including Wang-Teter shell structure corrections. Orbitals and energies of the electronic states in this potential are obtained by solving Kohn-Sham equations. The dynamics of the transfer of a single electron during the ion-surface collision is represented within the Newns-Anderson model, including image-charge interactions and electron translation factor. We show that the outgoing H{sup -} fraction evolves at large distances from the surface due to nonresonant transitions from the valence band levels of the substrate into the affinity level of H{sup -}. In particular, we show that electron capture from dangling-bond surface-state resonances determines the final negative-ion fraction. We find good qualitative agreement with the experimental results of Maazouz et al. [Surf. Sci. 398, 49 (1998)] for the scattering of hydrogen atoms and ions on silicon surfaces, even though our calculations do not include the effects of reconstruction and projectile motion parallel to the surface.

Authors:
;  [1]
  1. James R. Macdonald Laboratory, Department of Physics, Kansas State University, Manhattan, Kansas 66506-2604 (United States)
Publication Date:
OSTI Identifier:
21028018
Resource Type:
Journal Article
Journal Name:
Physical Review. A
Additional Journal Information:
Journal Volume: 76; Journal Issue: 5; Other Information: DOI: 10.1103/PhysRevA.76.052902; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1050-2947
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ATOMS; CORRECTIONS; ELECTRON CAPTURE; ELECTRONIC STRUCTURE; ELECTRONS; EV RANGE; GROUND STATES; HYDROGEN; HYDROGEN IONS 1 MINUS; ION-ATOM COLLISIONS; KINETIC ENERGY; POTENTIALS; RESONANCE; SCATTERING; SEMICONDUCTOR MATERIALS; SILICON; SUBSTRATES; SURFACES; THOMAS-FERMI MODEL; VALENCE

Citation Formats

Obreshkov, Boyan, and Thumm, Uwe. Nonresonant formation of H{sup -} near unreconstructed Si(100) surfaces. United States: N. p., 2007. Web. doi:10.1103/PHYSREVA.76.052902.
Obreshkov, Boyan, & Thumm, Uwe. Nonresonant formation of H{sup -} near unreconstructed Si(100) surfaces. United States. https://doi.org/10.1103/PHYSREVA.76.052902
Obreshkov, Boyan, and Thumm, Uwe. Thu . "Nonresonant formation of H{sup -} near unreconstructed Si(100) surfaces". United States. https://doi.org/10.1103/PHYSREVA.76.052902.
@article{osti_21028018,
title = {Nonresonant formation of H{sup -} near unreconstructed Si(100) surfaces},
author = {Obreshkov, Boyan and Thumm, Uwe},
abstractNote = {We calculate ab initio the fraction of outgoing negative hydrogen ions that are normally incident on an unreconstructed Si(100) surface with kinetic energies between 50 and 150 eV. The ground-state electronic structure of the surface is derived from a self-consistent screened Thomas-Fermi-von Weizsaecker pseudopotential including Wang-Teter shell structure corrections. Orbitals and energies of the electronic states in this potential are obtained by solving Kohn-Sham equations. The dynamics of the transfer of a single electron during the ion-surface collision is represented within the Newns-Anderson model, including image-charge interactions and electron translation factor. We show that the outgoing H{sup -} fraction evolves at large distances from the surface due to nonresonant transitions from the valence band levels of the substrate into the affinity level of H{sup -}. In particular, we show that electron capture from dangling-bond surface-state resonances determines the final negative-ion fraction. We find good qualitative agreement with the experimental results of Maazouz et al. [Surf. Sci. 398, 49 (1998)] for the scattering of hydrogen atoms and ions on silicon surfaces, even though our calculations do not include the effects of reconstruction and projectile motion parallel to the surface.},
doi = {10.1103/PHYSREVA.76.052902},
url = {https://www.osti.gov/biblio/21028018}, journal = {Physical Review. A},
issn = {1050-2947},
number = 5,
volume = 76,
place = {United States},
year = {2007},
month = {11}
}