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

Ç. Kaderoğlu (), Z. Ayduğan, B. Alkan and M. Çakmak

The European Physical Journal B: Condensed Matter and Complex Systems, 2010, vol. 76, issue 3, 359-363

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

Date: 2010
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DOI: 10.1140/epjb/e2010-00212-5

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