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

Details 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 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

2007-04-11

arxiv.org/abs/0704.1419v1

Physics

Condensed Matter

Materials Science

10 pages, 13 figures. Preliminary work presented at the the APS March meeting, Baltimore MD, 2006. To be published in Phys. Re

Scientific paper

10.1103/PhysRevB.75.205420

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 favours 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.

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