Towards electron transport measurements in chemically modified graphene: The effect of a solvent

Chemical functionalization of graphene modifies the local electron density of the carbon atoms and hence electron transport. Measuring these changes allows for a closer understanding of the chemical interaction and the influence of functionalization on the graphene lattice. However, not only chemistry, in this case diazonium chemistry, has an effect on the electron transport. Latter is also influenced by defects and dopants resulting from different processing steps. Here, we show that solvents used in the chemical reaction process change the transport properties. In more detail, the investigated combination of isopropanol and heating treatment reduces the doping concentration and significantly increases the mobility of graphene. Furthermore, the isopropanol treatment alone increases the concentration of dopants and introduces an asymmetry between electron and hole transport which might be difficult to distinguish from the effect of functionalization. The results shown in this work demand a closer look on the influence of solvents used for chemical modification in order to understand their influence

Graphene on metals: a Van der Waals density functional study

We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density approximation (LDA) which predicts relatively strong binding for Ni,Co and Pd, the vdW-DF predicts weak binding for all metals and metal-graphene distances in the range 3.40-3.72 \AA. At these distances the graphene bandstructure as calculated with DFT and the many-body G$_0$W$_0$ method is basically unaffected by the substrate, in particular there is no opening of a band gap at the $K$-point.Comment: 4 pages, 3 figure

Simulations of energetic beam deposition: from picoseconds to seconds

We present a new method for simulating crystal growth by energetic beam deposition. The method combines a Kinetic Monte-Carlo simulation for the thermal surface diffusion with a small scale molecular dynamics simulation of every single deposition event. We have implemented the method using the effective medium theory as a model potential for the atomic interactions, and present simulations for Ag/Ag(111) and Pt/Pt(111) for incoming energies up to 35 eV. The method is capable of following the growth of several monolayers at realistic growth rates of 1 monolayer per second, correctly accounting for both energy-induced atomic mobility and thermal surface diffusion. We find that the energy influences island and step densities and can induce layer-by-layer growth. We find an optimal energy for layer-by-layer growth (25 eV for Ag), which correlates with where the net impact-induced downward interlayer transport is at a maximum. A high step density is needed for energy induced layer-by-layer growth, hence the effect dies away at increased temperatures, where thermal surface diffusion reduces the step density. As part of the development of the method, we present molecular dynamics simulations of single atom-surface collisions on flat parts of the surface and near straight steps, we identify microscopic mechanisms by which the energy influences the growth, and we discuss the nature of the energy-induced atomic mobility

Exact enumeration of Hamiltonian circuits, walks, and chains in two and three dimensions

We present an algorithm for enumerating exactly the number of Hamiltonian chains on regular lattices in low dimensions. By definition, these are sets of k disjoint paths whose union visits each lattice vertex exactly once. The well-known Hamiltonian circuits and walks appear as the special cases k=0 and k=1 respectively. In two dimensions, we enumerate chains on L x L square lattices up to L=12, walks up to L=17, and circuits up to L=20. Some results for three dimensions are also given. Using our data we extract several quantities of physical interest

Loop Model with Generalized Fugacity in Three Dimensions

A statistical model of loops on the three-dimensional lattice is proposed and is investigated. It is O(n)-type but has loop fugacity that depends on global three-dimensional shapes of loops in a particular fashion. It is shown that, despite this non-locality and the dimensionality, a layer-to-layer transfer matrix can be constructed as a product of local vertex weights for infinitely many points in the parameter space. Using this transfer matrix, the site entropy is estimated numerically in the fully packed limit.Comment: 16pages, 4 eps figures, (v2) typos and Table 3 corrected. Refs added, (v3) an error in an explanation of fig.2 corrected. Refs added. (v4) Changes in the presentatio

A real-space grid implementation of the Projector Augmented Wave method

A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for representing wave functions, densities and potentials allows for flexible boundary conditions, efficient multigrid algorithms for solving Poisson and Kohn-Sham equations, and efficient parallelization using simple real-space domain-decomposition. We use the PAW method to perform all-electron calculations in the frozen core approximation, with smooth valence wave functions that can be represented on relatively coarse grids. We demonstrate the accuracy of the method by calculating the atomization energies of twenty small molecules, and the bulk modulus and lattice constants of bulk aluminum. We show that the approach in terms of computational efficiency is comparable to standard plane-wave methods, but the memory requirements are higher.Comment: 13 pages, 3 figures, accepted for publication in Physical Review

Inelastic Scattering in Metal-H2-Metal Junctions

We present first-principles calculations of the dI/dV characteristics of an H2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The conductance is found to decrease by a few percentage at threshold voltages corresponding to the excitation energy of longitudinal vibrations of the H2 molecule. In the case of Pt electrodes, the transverse vibrations can mediate transport through otherwise non-transmitting Pt $d$-channels leading to an increase in the differential conductance even though the hydrogen junction is characterized predominately by a single almost fully open transport channel. In the case of Au, the transverse modes do not affect the dI/dV because the Au d-states are too far below the Fermi level. A simple explanation of the first-principles results is given using scattering theory. Finally, we compare and discuss our results in relation to experimental data.Comment: Accepted in Phys. Rev.

Sub-camera calibration of a Penta-camera

Penta cameras consisting of a nadir and four inclined cameras are becoming more and more popular, having the advantage of imaging also facades in built up areas from four directions. Such system cameras require a boresight calibration of the geometric relation of the cameras to each other, but also a calibration of the sub-cameras. Based on data sets of the ISPRS/EuroSDR benchmark for multi platform photogrammetry the inner orientation of the used IGI Penta DigiCAM has been analyzed. The required image coordinates of the blocks Dortmund and Zeche Zollern have been determined by Pix4Dmapper and have been independently adjusted and analyzed by program system BLUH. With 4.1 million image points in 314 images respectively 3.9 million image points in 248 images a dense matching was provided by Pix4Dmapper. With up to 19 respectively 29 images per object point the images are well connected, nevertheless the high number of images per object point are concentrated to the block centres while the inclined images outside the block centre are satisfying but not very strongly connected. This leads to very high values for the Student test (T-test) of the finally used additional parameters or in other words, additional parameters are highly significant. The estimated radial symmetric distortion of the nadir sub-camera corresponds to the laboratory calibration of IGI, but there are still radial symmetric distortions also for the inclined cameras with a size exceeding 5μm even if mentioned as negligible based on the laboratory calibration. Radial and tangential effects of the image corners are limited but still available. Remarkable angular affine systematic image errors can be seen especially in the block Zeche Zollern. Such deformations are unusual for digital matrix cameras, but it can be caused by the correlation between inner and exterior orientation if only parallel flight lines are used. With exception of the angular affinity the systematic image errors for corresponding cameras of both blocks have the same trend, but as usual for block adjustments with self calibration, they still show significant differences. Based on the very high number of image points the remaining image residuals can be safely determined by overlaying and averaging the image residuals corresponding to their image coordinates. The size of the systematic image errors, not covered by the used additional parameters, is in the range of a square mean of 0.1 pixels corresponding to 0.6μm. They are not the same for both blocks, but show some similarities for corresponding cameras. In general the bundle block adjustment with a satisfying set of additional parameters, checked by remaining systematic errors, is required for use of the whole geometric potential of the penta camera. Especially for object points on facades, often only in two images and taken with a limited base length, the correct handling of systematic image errors is important. At least in the analyzed data sets the self calibration of sub-cameras by bundle block adjustment suffers from the correlation of the inner to the exterior calibration due to missing crossing flight directions. As usual, the systematic image errors differ from block to block even without the influence of the correlation to the exterior orientation