Quantitative LEED I-V and ab initio study of the Si(111)-3x2-Sm surface structure and the missing half-order spots in the 3x1 diffraction pattern
- Department of Physics, University of York, York YO10 5DD (United Kingdom)
We have used low-energy electron diffraction (LEED) I-V analysis and ab initio calculations to quantitatively determine the honeycomb chain model structure for the Si(111)-3x2-Sm surface. This structure and a similar 3x1 recontruction have been observed for many alkali-earth and rare-earth metals on the Si(111) surface. Our ab initio calculations show that there are two almost degenerate sites for the Sm atom in the unit cell, and the LEED I-V analysis reveals that an admixture of the two in a ratio that slightly favors the site with the lower energy is the best match to experiment. We show that the I-V curves are insensitive to the presence of the Sm atom and that this results in a very low intensity for the half-order spots, which might explain the appearance of a 3x1 LEED pattern produced by all of the structures with a 3x2 unit cell.
- OSTI ID:
- 21045882
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 75, Issue 20; Other Information: DOI: 10.1103/PhysRevB.75.205420; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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