Theoretical and experimental study of the Na/Si(100)2 x 1 surface structure

L. Spiess, Shao Ping Tang, Arthur J Freeman, B. Delley, P. S. Mangat, K. M. Schirm, Z. Hurych, P. Soukiassian

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The structure of clean and sodium-covered Si(100)2 x 1 interface is studied theoretically by ab-initio all-electron total-energy calculations (DMol) using very large clusters (up to 77 atoms) and experimentally by polarization-dependent photoemission extended X-ray absorption fine structure (PEXAFS). We have determined the Si-Si dimer bond length and also found that the Si-Si dimer is relaxed upon Na deposition. We find that the Na-Si bond length is equal to the sum of Si and Na covalent radii. We also use the unique ability of PEXAFS to measure the distances between the nearest neighbors of both adsorbate and substrate atoms. The distances obtained for clean Si(100)2 x 1 surface and Na/Si(100)2 x 1 surface from the DMol calculations and PEXAFS experiments are in excellent agreement. Our results allow us to conclude clearly that the Na atom is adsorbed on a single site, the cave, which is also shown to have the lowest adsorption energy.

Original languageEnglish
Pages (from-to)690-696
Number of pages7
JournalApplied Surface Science
Volume65-66
Issue numberC
DOIs
Publication statusPublished - Mar 2 1993

Fingerprint

X ray absorption
Photoemission
Surface structure
photoelectric emission
fine structure
Bond length
Dimers
Atoms
dimers
caves
Caves
x rays
Adsorbates
adatoms
atoms
Sodium
sodium
Polarization
Adsorption
adsorption

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Condensed Matter Physics

Cite this

Spiess, L., Tang, S. P., Freeman, A. J., Delley, B., Mangat, P. S., Schirm, K. M., ... Soukiassian, P. (1993). Theoretical and experimental study of the Na/Si(100)2 x 1 surface structure. Applied Surface Science, 65-66(C), 690-696. https://doi.org/10.1016/0169-4332(93)90740-3

Theoretical and experimental study of the Na/Si(100)2 x 1 surface structure. / Spiess, L.; Tang, Shao Ping; Freeman, Arthur J; Delley, B.; Mangat, P. S.; Schirm, K. M.; Hurych, Z.; Soukiassian, P.

In: Applied Surface Science, Vol. 65-66, No. C, 02.03.1993, p. 690-696.

Research output: Contribution to journalArticle

Spiess, L, Tang, SP, Freeman, AJ, Delley, B, Mangat, PS, Schirm, KM, Hurych, Z & Soukiassian, P 1993, 'Theoretical and experimental study of the Na/Si(100)2 x 1 surface structure', Applied Surface Science, vol. 65-66, no. C, pp. 690-696. https://doi.org/10.1016/0169-4332(93)90740-3
Spiess, L. ; Tang, Shao Ping ; Freeman, Arthur J ; Delley, B. ; Mangat, P. S. ; Schirm, K. M. ; Hurych, Z. ; Soukiassian, P. / Theoretical and experimental study of the Na/Si(100)2 x 1 surface structure. In: Applied Surface Science. 1993 ; Vol. 65-66, No. C. pp. 690-696.
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