Dresden 2009 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 27: Poster Session I (Methods: Scanning probe techniques; Methods: Atomic and electronic structure; Methods: Molecular simulations and statistical mechanics; Oxides and Insulators: Clean surfaces; Oxides and Insulators: Adsorption; Oxides and Insulators: Epitaxy and growth; Semiconductor substrates: Clean surfaces; Semiconductor substrates: Epitaxy and growth; Semiconductor substrates: Adsorption; Nano- optics of metallic and semiconducting nanostructures; Electronic structure; Methods: Electronic structure theory; Methods: other (experimental); Methods: other (theory); Solutions on surfaces; Epitaxial Graphene; Surface oder interface magnetism; Phase transitions; Time-resolved spectroscopies)

O 27.40: Poster

Dienstag, 24. März 2009, 18:30–21:00, P2

DFT study of TMA on Rutile TiO₂(110) — •Andreas Greuling, Philipp Rahe, and Michael Rohlfing — Universität Osnabrück, Barbarastr.7,D-49069,Osnabrück

TiO₂ is a semiconductor which is used in many applications. For instance, it is used in biotechnology, cosmetic industry, paint industry, in catalysis or photocatalysis. In addition, it is also an ideal system for studying self-assembly of organic molecules aiming at the construction of nanoscale devices. This results from the combination of moderate molecule-substrate interaction, quasi-one-dimensional behavior, and the possibility of anchoring molecules to surface defects. Motivated by preliminary experimtental data for TMA(trimesic acid) on TiO₂(110)[1] we explore the system within DFT using the SIESTA code to investigate several possible adsorbing orientations. Starting from various initial configurations of TMA molecule we relax the system until mechanical equilibrium is achieved. The adsorption energy of each configuration is corrected for basis-set superposition error. Our results predict that orientations where the TMA lies on the surface are energetically favorable with respect to upright configurations.

[1] P. Rahe will give a talk about TPA (terephthalic acid) on TiO₂ at this conference.