Combined NC-AFM and DFT study of the adsorption geometry of trimesic acid on rutile TiO2(110)

Autor(en): Greuling, Andreas
Rahe, Philipp 
Kaczmarski, Marcin
Kuehnle, Angelika
Rohlfing, Michael
Stichwörter: CATALYSIS; LARGE ORGANIC-MOLECULES; Physics; Physics, Condensed Matter; SURFACE SCIENCE
Erscheinungsdatum: 2010
Herausgeber: IOP PUBLISHING LTD
Journal: JOURNAL OF PHYSICS-CONDENSED MATTER
Volumen: 22
Ausgabe: 34
Zusammenfassung: 
The adsorption behavior of trimesic acid (TMA) on rutile TiO2(110) is studied by means of non-contact atomic force microscopy (NC-AFM) and density-functional theory (DFT). Upon low-coverage adsorption at room temperature, NC-AFM imaging reveals individual molecules, centered above the surface titanium rows. Based on the NC-AFM results alone it is difficult to deduce whether the molecules are lying flat or standing upright on the surface. To elucidate the detailed adsorption geometry, we perform DFT calculations, considering a large number of different adsorption positions. Our DFT calculations suggest that single TMA molecules adsorb with the benzene ring parallel to the surface plane. In this configuration, two carboxylic groups can anchor to the surface in a bidentate fashion with the oxygen atoms binding to surface titanium atoms while the hydrogen atoms approach oxygen atoms within the bridging oxygen rows. The most favorable adsorption position is obtained in the presence of a hydroxyl defect, allowing for additional binding of the third carboxylic group.
ISSN: 09538984
DOI: 10.1088/0953-8984/22/34/345008

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