https://doi.org/10.1140/epjb/e2010-00212-5
Atomic and electronic properties of tert-butanol on the Si(001)-(2×1) surface
1
Department of Engineering Physics, Faculty of
Engineering, Ankara University, 06100 Ankara, Turkey
2
Department of Physics, Gazi University, 06500 Ankara, Turkey
Corresponding author: a Cagil.Kaderoglu@eng.ankara.edu.tr
Received:
4
August
2009
Revised:
5
May
2010
Published online:
2
July
2010
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 point of the surface Brillouin zone (SBZ).
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2010