3C-SiC(001)-3 × 2 reconstructed surface analyzed by high-resolution medium energy ion scattering

T. Matsuda, M. Tagami, K. Mitsuhara, Anton Visikovskiy, M. Shibuya, Y. Kido

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The atomic structure of the 3C-SiC(001)-3 × 2 reconstructed surface was analyzed precisely by high-resolution medium energy ion scattering (MEIS). The present MEIS analysis unambiguously shows that the (3 × 2) surface consists of Si adatoms (1/3 ML, 1 ML = 1.05 × 10 15 atoms/cm 2) on top and underlying Si adlayer (2/3 ML) on the bulk truncated Si plane. As the result, the most probable structure is focused on the Two Adlayer Asymmetric Dimer Model predicted by ab initio calculations and the modified versions with alternating long and short dimers in the 2nd adlayer proposed by photoelectron diffraction (PED) and by grazing incidence X-ray diffraction (GIXRD) analyses. Observed MEIS spectra are well reproduced by the structure relatively close to that determined by PED rather than GIXRD. Interestingly, the first principle calculations using VASP (Vienna ab initio simulation package) prefer symmetric dimers in the second Si adlayer and non-relaxed interplanar distance between the top Si and 2nd C plane of the bulk-truncated surface, which are, however, unable to reproduce the observed MEIS spectra. The distorted 2nd adlayer (asymmetric dimers) may correlate with the compressed interplanar distance between the underlying Si and C planes.

Original languageEnglish
Pages (from-to)1942-1947
Number of pages6
JournalSurface Science
Volume606
Issue number23-24
DOIs
Publication statusPublished - Dec 1 2012
Externally publishedYes

Fingerprint

ion scattering
Dimers
dimers
Scattering
Ions
high resolution
Photoelectrons
grazing incidence
diffraction
photoelectrons
Diffraction
X ray diffraction
Adatoms
energy
atomic structure
adatoms
x rays
Atoms
atoms
simulation

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

3C-SiC(001)-3 × 2 reconstructed surface analyzed by high-resolution medium energy ion scattering. / Matsuda, T.; Tagami, M.; Mitsuhara, K.; Visikovskiy, Anton; Shibuya, M.; Kido, Y.

In: Surface Science, Vol. 606, No. 23-24, 01.12.2012, p. 1942-1947.

Research output: Contribution to journalArticle

Matsuda, T. ; Tagami, M. ; Mitsuhara, K. ; Visikovskiy, Anton ; Shibuya, M. ; Kido, Y. / 3C-SiC(001)-3 × 2 reconstructed surface analyzed by high-resolution medium energy ion scattering. In: Surface Science. 2012 ; Vol. 606, No. 23-24. pp. 1942-1947.
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AB - The atomic structure of the 3C-SiC(001)-3 × 2 reconstructed surface was analyzed precisely by high-resolution medium energy ion scattering (MEIS). The present MEIS analysis unambiguously shows that the (3 × 2) surface consists of Si adatoms (1/3 ML, 1 ML = 1.05 × 10 15 atoms/cm 2) on top and underlying Si adlayer (2/3 ML) on the bulk truncated Si plane. As the result, the most probable structure is focused on the Two Adlayer Asymmetric Dimer Model predicted by ab initio calculations and the modified versions with alternating long and short dimers in the 2nd adlayer proposed by photoelectron diffraction (PED) and by grazing incidence X-ray diffraction (GIXRD) analyses. Observed MEIS spectra are well reproduced by the structure relatively close to that determined by PED rather than GIXRD. Interestingly, the first principle calculations using VASP (Vienna ab initio simulation package) prefer symmetric dimers in the second Si adlayer and non-relaxed interplanar distance between the top Si and 2nd C plane of the bulk-truncated surface, which are, however, unable to reproduce the observed MEIS spectra. The distorted 2nd adlayer (asymmetric dimers) may correlate with the compressed interplanar distance between the underlying Si and C planes.

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