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 language | English |
|---|---|
| Pages (from-to) | 59-64 |
| Number of pages | 6 |
| Journal | Surface Science |
| Volume | 517 |
| Issue number | 1-3 |
| DOIs | |
| Publication status | Published - 2002 Oct 1 |
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