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

  • Solid State and Materials
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Abstract.

The atomic and electronic properties of the adsorption of tert-butanol [(CH3)3OH] 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).

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Authors and Affiliations

  1. Department of Engineering Physics, Faculty of Engineering, Ankara University, 06100, Ankara, Turkey

    Ç. Kaderoğlu, Z. Ayduğan & B. Alkan

  2. Department of Physics, Gazi University, 06500, Ankara, Turkey

    M. Çakmak

Authors
  1. Ç. Kaderoğlu
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  2. Z. Ayduğan
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  3. B. Alkan
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  4. M. Çakmak
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Correspondence to Ç. Kaderoğlu.

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Kaderoğlu, Ç., Ayduğan, Z., Alkan, B. et al. Atomic and electronic properties of tert-butanol on the Si(001)-(2×1) surface. Eur. Phys. J. B 76, 359–363 (2010). https://doi.org/10.1140/epjb/e2010-00212-5

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