3,493 research outputs found
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
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