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Atomic and electronic properties of tert-butanol on the Si(001)-(2×1) surface

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  • Ç. Kaderoğlu
  • Z. Ayduğan
  • B. Alkan
  • M. Çakmak

Abstract

The atomic and electronic properties of the adsorption of tert-butanol [(CH 3 ) 3 OH] molecule on the Si(001)-(2×1) surface have been studied by using the ab-initio density functional theory (DFT) based on pseudopotential approach. We have found that tert-butanol bonded the Si(001) surface by oxygen atom, cleaving a O–H bond and producing a Si-H bond and tert-butoxy surface species. We have also investigated the influence of chemisorption of tert-butanol on the electronic structure of the clean Si(001)-(2×1) surface. Two occupied surface states situated entirely below the bulk valence band maximum have been identified, which means that the clean Si(001)-(2×1)surface was passivated by the chemisorption of tert-butanol. In order to explain the nature of the surface components we have also plotted the total and partial charge densities at the $\bar{K}$ point of the surface Brillouin zone (SBZ). Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2010

Suggested Citation

  • Ç. Kaderoğlu & Z. Ayduğan & B. Alkan & M. Çakmak, 2010. "Atomic and electronic properties of tert-butanol on the Si(001)-(2×1) surface," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 76(3), pages 359-363, August.
    • Handle: RePEc:spr:eurphb:v:76:y:2010:i:3:p:359-363
    DOI: 10.1140/epjb/e2010-00212-5
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