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TiO2(110) SURFACE STRUCTURE
[Thesis]. Manchester, UK: The University of Manchester; 2010.
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Abstract
In this thesis three studies of the geometric structure of the (110) surface of single crystal rutile TiO2 are presented. Firstly, quantitative low energy electron diffraction (LEED-IV) data acquired from TiO2(110)(1x1) are reanalysed to confirm the integrity of the previously reported optimized geometries by performing structural optimisation as a function of depth into the selvedge. The second study addresses the geometry of the x-linked (1x2) reconstruction of the same surface. Again, LEED-IV data are analysed to quantitatively determine the surface structure. Part of this effort involved substantial development of the code (SATLEED) employed for simulating the experimental data, to allow simultaneous optimisation of more than one surface termination. In contrast to recent scanning probe work, the analysis indicates that the surface consists of two differently relaxed Ti2O3 added rows. The last study concerns ab initio calculations of the structure of benzoate on TiO2(110)(1x1). Of particular interest is the impact of surface coverage on the orientation of the benzene ring. It is predicted that the benzene ring twists and tilts away from high symmetry with increasing coverage due to adsorbate-adsorbate interactions. No evidence is found to support the formation of benzoate dimers or trimers, as was concluded in earlier experimental work.
Keyword(s)
LEED-IV; Low Energy Electron Diffraction; Rutile; Surface Structure; TiO2; ab initio