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

Kaderoglu C., Aydugan Z., Alkan B., Cakmak M.

EUROPEAN PHYSICAL JOURNAL B, vol.76, no.3, pp.359-363, 2010 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 76 Issue: 3
  • Publication Date: 2010
  • Doi Number: 10.1140/epjb/e2010-00212-5
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.359-363
  • Gazi University Affiliated: Yes


The atomic and electronic properties of the adsorption of tert-butanol [(CH3)(3)OH] molecule on the Si(001)-(2x1) 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)-(2x1) surface. Two occupied surface states situated entirely below the bulk valence band maximum have been identified, which means that the clean Si(001)-(2x1) 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 (K) over bar point of the surface Brillouin zone (SBZ).