DFT study of Rb/Si(100)-2 x 1 system

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2005-06-01

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Mete, E
Shaltaf, R
Ellialtıoğlu, Süleyman Şinasi

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We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2 x 1 reconstruction at 1 ML coverage symmetrized dimers are found to be energetically more favorable. On the other hand, half a ML coverage is found to have symmetrical dimers only for the most stable adsorption model. All possible surface-adatom configurations have been considered in the calculations to find which adsorption sites are energetically favored. In addition to the structural properties, the interface is investigated electronically for the work function and surface states. The results are discussed and compared with the existing experimental findings.

Subject Keywords

Materials Chemistry, Surfaces, Coatings and Films, Surfaces and Interfaces, Condensed Matter Physics

URI

https://hdl.handle.net/11511/50447

Journal

SURFACE SCIENCE

DOI

https://doi.org/10.1016/j.susc.2005.03.030

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

E. Mete, R. Shaltaf, and S. Ş. Ellialtıoğlu, “DFT study of Rb/Si(100)-2 x 1 system,” SURFACE SCIENCE, pp. 119–125, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/50447.