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Chemisorption of 3-aminopropyltrimethoxysilane on Si(001)-(2 x 2)
Date
2007-10-18
Author
Demirel, G.
Cakmak, M.
Caykara, T.
Ellialtıoğlu, Süleyman Şinasi
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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The results of an ab initio calculation, based on pseudopotentials and the density functional theory, for the atomic and electronic structures of the chemisorption of 3-aminopropyltrimethoxysilane (APTS) on the Si(001)-(2 x 2) surface are presented. Two possible models for the chemisorption location of the APTS molecule are considered on the hydroxylated Si(001)-(2 x 2) surface: (i) an above-pedestal position (intra-row) between adjacent Si dimers and (ii) an above-hollow position. The first case is found to be energetically more favorable than the latter by 1.04 eV. The electronic band structure of this site has been compared with that of the bare Si(001)-(2 x 2) surface. It is observed that the chemisorption of APTS has considerably changed the electronic structure of the Si(001)-(2 x 2) surface.
Subject Keywords
SELF-ASSEMBLED MONOLAYERS
,
MOLECULAR-DYNAMICS SIMULATION
,
ADSORPTION
,
SURFACE
,
ORGANOSILANES
,
PROTEINS
,
SILICA
,
ATOMS
,
GOLD
,
FILM
URI
https://hdl.handle.net/11511/57607
Journal
JOURNAL OF PHYSICAL CHEMISTRY C
DOI
https://doi.org/10.1021/jp0739541
Collections
Graduate School of Natural and Applied Sciences, Article