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

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


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 (US)
Pages (from-to)690-696
Number of pages7
JournalApplied Surface Science
Issue numberC
StatePublished - Mar 2 1993

ASJC Scopus subject areas

  • General Chemistry
  • Condensed Matter Physics
  • General Physics and Astronomy
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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