Epitaxial graphene on SiC(0001): More than just honeycombs

The potential of graphene to impact the development of the next generation of electronics has renewed interest in its growth and structure. The graphitization of hexagonal SiC surfaces provides a viable alternative for the synthesis of graphene, with wafer-size epitaxial graphene on SiC(0001) now possible. Despite this recent progress, the exact nature of the graphene-SiC interface and whether the graphene even has a semiconducting gap remain controversial. Using scanning tunneling microscopy with functionalized tips and density functional theory calculations, here we show that the interface is a warped carbon sheet consisting of three-fold hexagon-pentagon-heptagon complexes periodically inserted into the honeycomb lattice. These defects relieve the strain between the graphene layer and the SiC substrate, while still retaining the three-fold coordination for each carbon atom. Moreover, these defects break the six-fold symmetry of the honeycomb, thereby naturally inducing a gap: the calculated band structure of the interface is semiconducting and there are two localized states near K below the Fermi level, explaining the photoemission and carbon core-level data. Nonlinear dispersion and a 33 meV gap are found at the Dirac point for the next layer of graphene, providing insights into the debate over the origin of the gap in epitaxial graphene on SiC(0001). These results indicate that the interface of the epitaxial graphene on SiC(0001) is more than a dead buffer layer, but actively impacts the physical and electronic properties of the subsequent graphene layers

Extreme accumulation of nucleotides in simulated hydrothermal pore systems

We simulate molecular transport in elongated hydrothermal pore systems influenced by a thermal gradient. We find extreme accumulation of molecules in a wide variety of plugged pores. The mechanism is able to provide highly concentrated single nucleotides, suitable for operations of an RNA world at the origin of life. It is driven solely by the thermal gradient across a pore. On the one hand, the fluid is shuttled by thermal convection along the pore, whereas on the other hand, the molecules drift across the pore, driven by thermodiffusion. As a result, millimeter-sized pores accumulate even single nucleotides more than 108-fold into micrometer-sized regions. The enhanced concentration of molecules is found in the bulk water near the closed bottom end of the pore. Because the accumulation depends exponentially on the pore length and temperature difference, it is considerably robust with respect to changes in the cleft geometry and the molecular dimensions. Whereas thin pores can concentrate only long polynucleotides, thicker pores accumulate short and long polynucleotides equally well and allow various molecular compositions. This setting also provides a temperature oscillation, shown previously to exponentially replicate DNA in the protein-assisted PCR. Our results indicate that, for life to evolve, complicated active membrane transport is not required for the initial steps. We find that interlinked mineral pores in a thermal gradient provide a compelling high-concentration starting point for the molecular evolution of life

Generation and detection of very high frequency acoustic waves in solids Final report

Techniques for generation and detection of very high frequency acoustic waves in solid

Nonparametric regression as an example of model choice

Nonparametric regression can be considered as a problem of model choice. In this paper we present the results of a simulation study in which several nonparametric regression techniques including wavelets and kernel methods are compared with respect to their behaviour on different test beds. We also include the taut-string method whose aim is not to minimize the distance of an estimator to some “true” generating function f but to provide a simple adequate approximation to the data. Test beds are situations where a “true” generating f exists and in this situation it is possible to compare the estimates of f with f itself. The measures of performance we use are the L^2 and the L^infinity norms and the ability to identify peaks

First-principles, atomistic thermodynamics for oxidation catalysis

Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis, operate at atmospheric pressures and temperatures at or higher than 300 K. Here we employ ab initio, atomistic thermodynamics to construct a phase diagram of surface structures in the (T,p)-space from ultra-high vacuum to technically-relevant pressures and temperatures. We emphasize the value of such phase diagrams as well as the importance of the reaction kinetics that may be crucial e.g. close to phase boundaries.Comment: 4 pages including 2 figure files. Submitted to Phys. Rev. Lett. Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Constructing a regular histogram - a comparison of methods

Even for a well-trained statistician the construction of a histogram for a given real-valued data set is a difficult problem. It is even more difficult to construct a fully automatic procedure which specifies the number and widths of the bins in a satisfactory manner for a wide range of data sets. In this paper we compare several histogram construction methods by means of a simulation study. The study includes plug-in methods, cross-validation, penalized maximum likelihood and the taut string procedure. Their performance on different test beds is measured by the Hellinger distance and the ability to identify the modes of the underlying density