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Adsorption of benzoic acid on the (110) surface of rutile, bothunreconstructed and (1x2)- reconstructed ones, at saturation coverage of onebenzoate per two adjacent five-coordinated Ti5c sites has been studied usingDFT simulations, as implemented through the Vienna Ab initio SimulationsPackage (VASP). In order to study the effects of hydrogen bonding and Van derWaals forces in influencing the relative stabilities of different adsorbateoverlayer superstructures, these studies were performed through Local DensityApproximation (LDA), Generalized Gradient Approximation(GGA) and DFT-D2.Through the calculations, it was found out that although the optimizedstructures corresponded with the proposed models for the experimental results,the relative energetic stabilities of different overlayer structures have shownsome differences with the experimental results. In the GGA calculations, theoverlayer structures involving the benzene rings aligned along the(001)-direction were shown to be more stable than those aligned perpendicularto it, regardless of whether the benzoates were arranged in (1x1) or (1x2)symmetries on the (1x1)-unreconstructed surface, or on the (1x2)-reconstructedsurface. These are in contrast to the experimental studies using STM, whoseobservations revealed that configurations with the benzene rings aligned alongthe (110)-direction when adsorbed on the (1x2)-reconstructed surface.

DFT Studies of Adsorption of Benzoic Acid on the Rutile (110) Surface: Modes and Patterns