Raman spectra and DFT calculations of thiophenol molecules adsorbed on a gold surface.

We report the calculation of Raman modes of thiophenol molecules adsorbed on a real gold surface. The calculated Raman spectra strongly depend on the absorption configuration of the molecule on the metallic surface, a feature that should be carefully taken into account in the interpretation of the surface enhanced Raman spectra (SERS). The calculated Raman spectra are compared with experimental SERS measurements, the best accordance being obtained for a tilted configuration of the absorbed molecule. The present study supports the necessary combination of computational approaches with SERS measurements to predict the type of molecular adsorption configurations on metallic surfaces.

Statistical analysis of mounded surfaces: application to the evolution of ultrathin gold film morphology with deposition temperature.

Extracting characteristic dimensions from mounded surfaces such as grain size or intergrain lengths is usually made by statistical analysis. Different statistical functions are used in the literature to extract characteristic lengths. The main issue is that depending on the choice of the statistical function the results can be very different. In this paper, we demonstrate using a series of model mounded surfaces for which characteristic dimensions are known, that a method (namely, interfacial differential function, IDF) is the most effective method to determine the different characteristic lengths. The influence on the statistical treatment of the variation of the different characteristic lengths is then studied and confirms the ability of the IDF analysis. The IDF method was used to analyze the evolution of ultrathin gold film morphology as function of deposition temperature. This approach allows us to demonstrate that the roughness increase with deposition temperature is mainly due to a grain height increase and not to a grain coarsening phenomena as it was claimed before.

Self-assembled monolayers of bisphosphonates: influence of side chain steric hindrance.

Bisphosphonates form self-assembled monolayers (SAMs) spontaneously on stainless steel, silicon, and titanium oxidized surfaces. We used contact angle measurements, atomic force microscopy, and X-ray reflectivity analysis to study the formation of SAMs on a model surface of ultraflat titanium (rms = 0.2 nm). The results were extended to standard materials (mechanically polished titanium, stainless steel, and silicon) and showed that water-soluble bisphosphonic perfluoropolyether can easily form SAMs, with 100% surface coverage and a layer thickness of less than 3 nm. Hydrophobic (water contact angle >110 degrees on stainless steel or titanium) and lipophobic (methylene iodide contact angle >105 degrees on titanium) properties are discussed in terms of industrial applications.