Eur. Phys. J. B 76, 359-363 (2010)
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

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 point of the surface Brillouin zone (SBZ).