An ab initio study of 3-aminopropyltrimethoxysilane molecule on Si(111)-(root 3 x root 3) surface

Demirel, G.
Birlik, G.
Cakmak, M.
Caykara, T.
Ellialtıoğlu, Süleyman Şinasi
The chemisorption and reaction of 3-aminopropyltrimethoxysilane (APTS) molecule on the Si(111)-(root 3 x root 3) surface are investigated by first principles density-functional calculations within the generalized gradient approximation. Before studying the chemisorption of APTS molecule on the surface, we have firstly put three-OH groups on the silicon surface, but considering six different locations for H and O atoms. Upon their relaxations, model 11, which is assumed to be crosswise for initial orientation of -OH groups, was found to be energetically more favorable than the others. In model 11, after the relaxation, its conformation was transformed to skewed structure due to the repulsive forces between -OH groups. Isolated APTS molecule was also investigated in order to obtain its most stable molecular geometry, for which the HOMO-LUMO gap was found to be 4.41 eV. In addition to these, after the energetically most favorable hydroxylated Si(111) surface was calculated, APTS molecule was chemisorbed on the surface by means of liberating its methoxy groups. In our model for the binding of APTS molecule on the Si(111) surface, the silicon atom in the APTS forms three bonds to hydroxyl groups at the surface.


Ab initio study of the one-monolayer Sb/Si(001) interface
Cakmak, M; Shaltaf, R; Srivastava, GP; Ellialtıoğlu, Süleyman Şinasi (Elsevier BV, 2003-06-10)
Ab initio calculations, based on norm-conserving pseudopotentials and density functional theory, have been performed to investigate the displacive Sb adsorption on the Si(0 0 1) surface with the (2 x 1) reconstruction. For the one-monolayer coverage of Sb, even though the formation of a pure Sb-Sb dimer is energetically more favorable than the interdiffusion of Sb into any of the second and third substrate layers, we found further that this interdiffusion will relieve the tensile stress along the dimer bond...
Interaction of water molecule with silicon surfaces
Katırcıoğlu, Şenay (Elsevier BV, 1987-9)
In this work, a number of state density calculations are carried out to understand the binding states of adsorbed H2O on Si(111) and Si(100) surfaces and the spectra resulting therefrom. It is found that the angle between the molecular plane and the surface normal has a drastic effect on the adsorbate states. In the light of the IR, EELS and UPS experimental results, the LDOS calculations lead to the dissociative type adsorption of H2O on Si(111) and Si(100) surfaces excluding the molecular type.
Effect of hydrogenation on B/Si(001)-(1 x 2)
Cakmak, M.; Mete, E.; Ellialtıoğlu, Süleyman Şinasi (Elsevier BV, 2007-09-15)
Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the effect of hydrogenation on the atomic geometries and the energetics of substitutional boron on the generic Si(001)-(1 x 2) surface. For a single B atom substitution corresponding to 0.5 ML coverage, we have considered two different sites: (i) the mixed Si-B dimer structure and (ii) boron substituting for the second-layer Si to form Si-B back-bond structure, which is energetically more favo...
Electronic and structural properties of armchair SWCNT/TiO2(110)-(1 x 2) system
Tayran, C.; ÇAKMAK, MELEK; Elliatioglu, S. (Elsevier BV, 2011-03-01)
We have presented structural and electronic properties of single-walled carbon nanotubes (CNTs) with armchair chirality on the reconstructed rutile TiO2(110)-(1 x 2) surface by means of ab initio calculations using density functional theory. For the TiO2 surface reconstruction, we have adopted an added-row model which was experimentally proposed in parallel to STM patterns and theoretically agreed by first principle calculations. In this work, we have studied, as examples, two CNTs with different sizes, (3,...
Dissociation of Ph-3 and AsH3 on Ge(100)(2x1) surface
Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2007-06-01)
The most stable structures for the dissociation of phosphine and arsine on Ge(100)(2x1) surface have been investigated by relative total energy calculations based on Density Functional Theory. It has been found that the thermodynamically preferred structures in the dissociation path of phosphine and arsine are the same; PH2 and AsH2 products prefer to be on a single Ge dimer bond, but PH and AsH prefer to be between the adjacent Ge dimers. According to the optimization calculations, the dissociation path st...
Citation Formats
G. Demirel, G. Birlik, M. Cakmak, T. Caykara, and S. Ş. Ellialtıoğlu, “An ab initio study of 3-aminopropyltrimethoxysilane molecule on Si(111)-(root 3 x root 3) surface,” SURFACE SCIENCE, pp. 3740–3744, 2007, Accessed: 00, 2020. [Online]. Available: