Understanding and engineering phonon-mediated tunneling into graphene on metal surfaces

Metal-intercalated graphene on Ir(111) exhibits phonon signatures in inelastic elec- tron tunneling spectroscopy with strengths that depend on the intercalant. Extraor- dinarily strong graphene phonon signals are observed for Cs intercalation. Li interca- lation likewise induces clearly discriminable phonon signatures, albeit less pronounced than observed for Cs. The signal can be finely tuned by the alkali metal coverage and gradually disappears upon increasing the junction conductance from tunneling to con- tact ranges. In contrast to Cs and Li, for Ni-intercalated graphene the phonon signals stay below the detection limit in all transport ranges. Going beyond the conventional two-terminal approach, transport calculations provide a comprehensive understanding of the subtle interplay between the graphene{electrode coupling and the observation of graphene phonon spectroscopic signatures

Neutrinos in Non-linear Structure Formation - a Simple SPH Approach

We present a novel method for implementing massive neutrinos in N-body simulations. Instead of sampling the neutrino velocity distribution by individual point particles we take neutrino free-streaming into account by treating it as an effective redshift dependent sound speed in a perfect isothermal fluid, and assume a relation between the sound speed and velocity dispersion of the neutrinos. Although the method fails to accurately model the true neutrino power spectrum, it is able to calculate the total matter power spectrum to the same accuracy as more complex hybrid neutrino methods, except on very small scales. We also present an easy way to update the publicly available Gadget-2 version with this neutrino approximation.Comment: 13 pages, 7 figure

Directed Growth of Hydrogen Lines on Graphene: High Throughput Simulations Powered by Evolutionary Algorithm

We set up an evolutionary algorithm combined with density functional tight-binding (DFTB) calculations to investigate hydrogen adsorption on flat graphene and graphene monolayers curved over substrate steps. During the evolution, candidates for the new generations are created by adsorption of an additional hydrogen atom to the stable configurations of the previous generation, where a mutation mechanism is also incorporated. Afterwards a two-stage selection procedure is employed. Selected candidates act as the parents of the next generation. In curved graphene, the evolution follows a similar path except for a new mechanism, which aligns hydrogen atoms on the line of minimum curvature. The mechanism is due to the increased chemical reactivity of graphene along the minimum radius of curvature line (MRCL) and to sp$^3$ bond angles being commensurate with the kinked geometry of hydrogenated graphene at the substrate edge. As a result, the reaction barrier is reduced considerably along the MRCL, and hydrogenation continues like a mechanical chain reaction. This growth mechanism enables lines of hydrogen atoms along the MRCL, which has the potential to overcome substrate or rippling effects and could make it possible to define edges or nanoribbons without actually cutting the material.Comment: 10 pages of main text, 37 pages of supplementary information, 1 supplementary vide

Transmission eigenchannels from nonequilibrium Green's functions

The concept of transmission eigenchannels is described in a tight-binding nonequilibrium Green's function (NEGF) framework. A simple procedure for calculating the eigenchannels is derived using only the properties of the device subspace and quantities normally available in a NEGF calculation. The method is exemplified by visualization in real-space of the eigenchannels for three different molecular and atomic-wires.Comment: 9 pages, 5 figures http://link.aps.org/abstract/PRB/v76/e11511

Structure and conductance histogram of atomic-sized Au contacts

Many experiments have shown that the conductance histograms of metallic atomic-sized contacts exhibit a peak structure, which is characteristic of the corresponding material. The origin of these peaks still remains as an open problem. In order to shed some light on this issue, we present a theoretical analysis of the conductance histograms of Au atomic contacts. We have combined classical molecular dynamics simulations of the breaking of nanocontacts with conductance calculations based on a tight-binding model. This combination gives us access to crucial information such as contact geometries, forces, minimum cross-section, total conductance and transmission coefficients of the individual conduction channels. The ensemble of our results suggests that the low temperature Au conductance histograms are a consequence of a subtle interplay between mechanical and electrical properties of these nanocontacts. At variance with other suggestions in the literature, our results indicate that the peaks in the Au conductance histograms are not a simple consequence of conductance quantization or the existence of exceptionally stable radii. We show that the main peak in the histogram close to one quantum of conductance is due to the formation of single-atom contacts and chains of gold atoms. Moreover, we present a detailed comparison with experimental results on Au atomic contacts where the individual channel transmissions have been determined.Comment: 11 pages, 10 figures, version to be published in Phys. Rev. B. The paper has been thoroughly revised and several figures have been replaced by new one

Neutrinos in Non-linear Structure Formation - The Effect on Halo Properties

We use N-body simulations to find the effect of neutrino masses on halo properties, and investigate how the density profiles of both the neutrino and the dark matter components change as a function of the neutrino mass. We compare our neutrino density profiles with results from the N-one-body method and find good agreement. We also show and explain why the Tremaine-Gunn bound for the neutrinos is not saturated. Finally we study how the halo mass function changes as a function of the neutrino mass and compare our results with the Sheth-Tormen semi-analytic formulae. Our results are important for surveys which aim at probing cosmological parameters using clusters, as well as future experiments aiming at measuring the cosmic neutrino background directly.Comment: 20 pages, 8 figure

Controlled Contact to a C60 Molecule

The conductance of C60 on Cu(100) is investigated with a low-temperature scanning tunneling microscope. At the transition from tunneling to the contact regime the conductance of C60 adsorbed with a pentagon-hexagon bond rises rapidly to 0.25 conductance quanta G0. An abrupt conductance jump to G0 is observed upon further decreasing the distance between the instrument's tip and the surface. Ab-initio calculations within density functional theory and non-equilibrium Green's function techniques explain the experimental data in terms of the conductance of an essentially undeformed C60. From a detailed analysis of the crossover from tunneling to contact we conclude that the conductance in this region is strongly affected by structural fluctuations which modulate the tip-molecule distance.Comment: 4 pages, 3 figure

Atomic carbon chains as spin-transmitters: an \textit{Ab initio} transport study

An atomic carbon chain joining two graphene flakes was recently realized in a ground-breaking experiment by Jin {\it et al.}, Phys. Rev. Lett. {\bf 102}, 205501 (2009). We present {\it ab initio} results for the electron transport properties of such chains and demonstrate complete spin-polarization of the transmission in large energy ranges. The effect is due to the spin-polarized zig-zag edge terminating each graphene flake causing a spin-splitting of the graphene $\pi_z$ bands, and the chain states. Transmission occurs when the graphene $\pi$-states resonate with similar states in the strongly hybridized edges and chain. This effect should in general hold for any $\pi$-conjugated molecules bridging the zig-zag edges of graphene electrodes. The polarization of the transmission can be controlled by chemically or mechanically modifying the molecule, or by applying an electrical gate

Surface decorated silicon nanowires: a route to high-ZT thermoelectrics

Based on atomistic calculations of electron and phonon transport, we propose to use surface decorated Silicon nanowires (SiNWs) for thermoelectric applications. Two examples of surface decorations are studied to illustrate the underlying deas: Nanotrees and alkyl functionalized SiNWs. For both systems we find, (i) that the phonon conductance is significantly reduced compared to the electronic conductance leading to high thermoelectric figure of merit, $ZT$, and (ii) for ultra-thin wires surface decoration leads to significantly better performance than surface disorder.Comment: Accepted for PR

Neutrino Halos in Clusters of Galaxies and their Weak Lensing Signature

We study whether non-linear gravitational effects of relic neutrinos on the development of clustering and large-scale structure may be observable by weak gravitational lensing. We compute the density profile of relic massive neutrinos in a spherical model of a cluster of galaxies, for several neutrino mass schemes and cluster masses. Relic neutrinos add a small perturbation to the mass profile, making it more extended in the outer parts. In principle, this non-linear neutrino perturbation is detectable in an all-sky weak lensing survey such as EUCLID by averaging the shear profile of a large fraction of the visible massive clusters in the universe, or from its signature in the general weak lensing power spectrum or its cross-spectrum with galaxies. However, correctly modeling the distribution of mass in baryons and cold dark matter and suppressing any systematic errors to the accuracy required for detecting this neutrino perturbation is severely challenging.Comment: 13 pages, 11 figures. Submitted to JCA