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Dimer-T(3) reconstruction of the Sm/Si(100)(2 x 3) surface studied by high-resolution photoelectron spectroscopy and density functional theory calculations

Kuzmin, M.; Punkkinen, M. J. P.; Laukkanen, P.; Lang, J. J. K.; Dahl, J.; Tuominen, M.; Tuominen, V.; Adell, Johan LU ; Thiagarajan, Balasubramanian LU and Vitos, L., et al. (2011) In Physical Review B (Condensed Matter and Materials Physics) 84(24).
Abstract
Silicon dimer-containing reconstructions on Si(100) can be induced by submonolayer amounts of rare earth (RE) metals. The tilt of dimer bonds in such reconstructions can be controlled by the coverage and electronic properties of RE adsorbates. In this study, we have utilized improved high-resolution photoelectron spectroscopy with the synchrotron radiation and density functional theory (DFT) calculations to exploit the structural and electronic properties of the Sm/Si(100)(2 x 3) system. A careful analysis of photoelectron spectra, in combination with DFT calculations of surface core-level shifts for silicon atoms in energetically plausible structural models, has allowed us to establish the favorable atomic configuration of Sm/Si(100)(2 x... (More)
Silicon dimer-containing reconstructions on Si(100) can be induced by submonolayer amounts of rare earth (RE) metals. The tilt of dimer bonds in such reconstructions can be controlled by the coverage and electronic properties of RE adsorbates. In this study, we have utilized improved high-resolution photoelectron spectroscopy with the synchrotron radiation and density functional theory (DFT) calculations to exploit the structural and electronic properties of the Sm/Si(100)(2 x 3) system. A careful analysis of photoelectron spectra, in combination with DFT calculations of surface core-level shifts for silicon atoms in energetically plausible structural models, has allowed us to establish the favorable atomic configuration of Sm/Si(100)(2 x 3) with a buckled Si dimer and to explain characteristic features of Si 2p line shape in detail. It is shown that the dimer buckling leads to a significant core-level binding-energy splitting of the first-layer Si atoms, affecting the lower-binding-energy region of Si 2p spectra drastically. An interpretation of the Si 2p line shape for RE/Si(100)(2 x 3) that is based on combined initial state and complete screening data is suggested. The mechanism underlying the buckling and symmetrization of silicon dimers in RE/Si(100) reconstructions is discussed. (Less)
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Physical Review B (Condensed Matter and Materials Physics)
volume
84
issue
24
publisher
American Physical Society
external identifiers
  • wos:000298563600006
  • scopus:84855435611
ISSN
1098-0121
DOI
10.1103/PhysRevB.84.245322
language
English
LU publication?
yes
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7a90344f-1798-4f38-b53e-9a5c129f1ad5 (old id 2316197)
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2012-02-07 09:01:45
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2017-01-01 06:36:10
@article{7a90344f-1798-4f38-b53e-9a5c129f1ad5,
  abstract     = {Silicon dimer-containing reconstructions on Si(100) can be induced by submonolayer amounts of rare earth (RE) metals. The tilt of dimer bonds in such reconstructions can be controlled by the coverage and electronic properties of RE adsorbates. In this study, we have utilized improved high-resolution photoelectron spectroscopy with the synchrotron radiation and density functional theory (DFT) calculations to exploit the structural and electronic properties of the Sm/Si(100)(2 x 3) system. A careful analysis of photoelectron spectra, in combination with DFT calculations of surface core-level shifts for silicon atoms in energetically plausible structural models, has allowed us to establish the favorable atomic configuration of Sm/Si(100)(2 x 3) with a buckled Si dimer and to explain characteristic features of Si 2p line shape in detail. It is shown that the dimer buckling leads to a significant core-level binding-energy splitting of the first-layer Si atoms, affecting the lower-binding-energy region of Si 2p spectra drastically. An interpretation of the Si 2p line shape for RE/Si(100)(2 x 3) that is based on combined initial state and complete screening data is suggested. The mechanism underlying the buckling and symmetrization of silicon dimers in RE/Si(100) reconstructions is discussed.},
  articleno    = {245322},
  author       = {Kuzmin, M. and Punkkinen, M. J. P. and Laukkanen, P. and Lang, J. J. K. and Dahl, J. and Tuominen, M. and Tuominen, V. and Adell, Johan and Thiagarajan, Balasubramanian and Vitos, L. and Kokko, K.},
  issn         = {1098-0121},
  language     = {eng},
  number       = {24},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Dimer-T(3) reconstruction of the Sm/Si(100)(2 x 3) surface studied by high-resolution photoelectron spectroscopy and density functional theory calculations},
  url          = {http://dx.doi.org/10.1103/PhysRevB.84.245322},
  volume       = {84},
  year         = {2011},
}