TMC(100) surface relaxation studied with low-energy-electron-diffraction intensity analysis

M. Tagawa, T. Kawasaki, C. Oshima, S. Otani, K. Edamoto, A. Nagashima

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

The atomic structures of TiC(100), NbC(100) and ZrC(100) were determined precisely by low-energy electron diffraction intensity analysis. The surface atomic structure is relaxed; topmost C atoms are displaced outward and metal atoms inward with respect to the truncated bulk atomic positions. It is consistent with the results of the force constant changes in surface phonon experiments. For TiC, the results agree qualitatively with the theoretical work [Price et al., Phys. Rev. Lett. 77 (1996) 3375] and quantitatively with the latest theoretical results based on the first-principles molecular dynamics method [Kobayashi, Jpn. J. Appl. Phys. 39 (2000) 4311-4314, Part 1, No. 7B, 30 July 2000].

Original languageEnglish
Pages (from-to)59-64
Number of pages6
JournalSurface Science
Volume517
Issue number1-3
DOIs
Publication statusPublished - 2002 Oct 1

Fingerprint

Surface relaxation
Low energy electron diffraction
atomic structure
electron diffraction
Atoms
atoms
Molecular dynamics
Metals
molecular dynamics
energy
metals
Experiments

Keywords

  • Carbides
  • Catalysis
  • Low energy electron diffraction (LEED)
  • Low index single crystal surfaces
  • Scanning tunneling microscopy
  • Surface relaxation and reconstruction

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Tagawa, M., Kawasaki, T., Oshima, C., Otani, S., Edamoto, K., & Nagashima, A. (2002). TMC(100) surface relaxation studied with low-energy-electron-diffraction intensity analysis. Surface Science, 517(1-3), 59-64. https://doi.org/10.1016/S0039-6028(02)01913-1

TMC(100) surface relaxation studied with low-energy-electron-diffraction intensity analysis. / Tagawa, M.; Kawasaki, T.; Oshima, C.; Otani, S.; Edamoto, K.; Nagashima, A.

In: Surface Science, Vol. 517, No. 1-3, 01.10.2002, p. 59-64.

Research output: Contribution to journalArticle

Tagawa, M, Kawasaki, T, Oshima, C, Otani, S, Edamoto, K & Nagashima, A 2002, 'TMC(100) surface relaxation studied with low-energy-electron-diffraction intensity analysis', Surface Science, vol. 517, no. 1-3, pp. 59-64. https://doi.org/10.1016/S0039-6028(02)01913-1
Tagawa, M. ; Kawasaki, T. ; Oshima, C. ; Otani, S. ; Edamoto, K. ; Nagashima, A. / TMC(100) surface relaxation studied with low-energy-electron-diffraction intensity analysis. In: Surface Science. 2002 ; Vol. 517, No. 1-3. pp. 59-64.
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AU - Kawasaki, T.

AU - Oshima, C.

AU - Otani, S.

AU - Edamoto, K.

AU - Nagashima, A.

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N2 - The atomic structures of TiC(100), NbC(100) and ZrC(100) were determined precisely by low-energy electron diffraction intensity analysis. The surface atomic structure is relaxed; topmost C atoms are displaced outward and metal atoms inward with respect to the truncated bulk atomic positions. It is consistent with the results of the force constant changes in surface phonon experiments. For TiC, the results agree qualitatively with the theoretical work [Price et al., Phys. Rev. Lett. 77 (1996) 3375] and quantitatively with the latest theoretical results based on the first-principles molecular dynamics method [Kobayashi, Jpn. J. Appl. Phys. 39 (2000) 4311-4314, Part 1, No. 7B, 30 July 2000].

AB - The atomic structures of TiC(100), NbC(100) and ZrC(100) were determined precisely by low-energy electron diffraction intensity analysis. The surface atomic structure is relaxed; topmost C atoms are displaced outward and metal atoms inward with respect to the truncated bulk atomic positions. It is consistent with the results of the force constant changes in surface phonon experiments. For TiC, the results agree qualitatively with the theoretical work [Price et al., Phys. Rev. Lett. 77 (1996) 3375] and quantitatively with the latest theoretical results based on the first-principles molecular dynamics method [Kobayashi, Jpn. J. Appl. Phys. 39 (2000) 4311-4314, Part 1, No. 7B, 30 July 2000].

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