1,627 research outputs found
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
Non-relativistic Collisionless Shocks in Unmagnetized Electron-Ion Plasmas
We show that the Weibel-mediated collisionless shocks are driven at
non-relativistic propagation speed (0.1c < V < 0.45c) in unmagnetized
electron-ion plasmas by performing two-dimensional particle-in-cell
simulations. It is shown that the profiles of the number density and the mean
velocity in the vicinity of the shock transition region, which are normalized
by the respective upstream values, are almost independent of the upstream bulk
velocity, i.e., the shock velocity. In particular, the width of the shock
transition region is ~100 ion inertial length independent of the shock
velocity. For these shocks the energy density of the magnetic field generated
by the Weibel-type instability within the shock transition region reaches
typically 1-2% of the upstream bulk kinetic energy density. This mechanism
probably explains the robust formation of collisionless shocks, for example,
driven by young supernova remnants, with no assumption of external magnetic
field in the universe.Comment: 4 pages, 7 figures, accepted for publication in ApJ Letter
Modeling of inelastic transport in one-dimensional metallic atomic wires
Inelastic effects in electron transport through nano-sized devices are
addressed with a method based on nonequilibrium Green's functions (NEGF) and
perturbation theory to infinite order in the electron-vibration coupling. We
discuss the numerical implementation which involves an iterative scheme to
solve a set of coupled non-linear equations for the electronic Green's
functions and the self-energies due to vibrations. To illustrate our method, we
apply it to a one-dimensional single-orbital tight-binding description of the
conducting electrons in atomic gold wires, and show that this simple model is
able to capture most of the essential physics.Comment: 4 pages, 4 figures, Contribution to International Workshop on
Computational Electronics (IWCE-10
Effects of Self-field and Low Magnetic Fields on the Normal-Superconducting Phase Transition
Researchers have studied the normal-superconducting phase transition in the
high- cuprates in a magnetic field (the vortex-glass or Bose-glass
transition) and in zero field. Often, transport measurements in "zero field"
are taken in the Earth's ambient field or in the remnant field of a magnet. We
show that fields as small as the Earth's field will alter the shape of the
current vs. voltage curves and will result in inaccurate values for the
critical temperature and the critical exponents and , and can
even destroy the phase transition. This indicates that without proper screening
of the magnetic field it is impossible to determine the true zero-field
critical parameters, making correct scaling and other data analysis impossible.
We also show, theoretically and experimentally, that the self-field generated
by the current flowing in the sample has no effect on the current vs. voltage
isotherms.Comment: 4 pages, 4 figure
Normal-Superconducting Phase Transition Mimicked by Current Noise
As a superconductor goes from the normal state into the superconducting
state, the voltage vs. current characteristics at low currents change from
linear to non-linear. We show theoretically and experimentally that the
addition of current noise to non-linear voltage vs. current curves will create
ohmic behavior. Ohmic response at low currents for temperatures below the
critical temperature mimics the phase transition and leads to incorrect
values for and the critical exponents and . The ohmic response
occurs at low currents, when the applied current is smaller than the
width of the probability distribution , and will occur in both the
zero-field transition and the vortex-glass transition. Our results indicate
that the transition temperature and critical exponents extracted from the
conventional scaling analysis are inaccurate if current noise is not filtered
out. This is a possible explanation for the wide range of critical exponents
found in the literature.Comment: 4 pages, 2 figure
Bayesian Error Estimation in Density Functional Theory
We present a practical scheme for performing error estimates for Density
Functional Theory calculations. The approach which is based on ideas from
Bayesian statistics involves creating an ensemble of exchange-correlation
functionals by comparing with an experimental database of binding energies for
molecules and solids. Fluctuations within the ensemble can then be used to
estimate errors relative to experiment on calculated quantities like binding
energies, bond lengths, and vibrational frequencies. It is demonstrated that
the error bars on energy differences may vary by orders of magnitude for
different systems in good agreement with existing experience.Comment: 5 pages, 3 figure
On the mechanical and electronic properties of thiolated gold nanocrystals
This article is part of themed collection: 2015 Hot Papers in Nanoscale.-- arXiv:1412.7698v1.-- et al.We present a quantitative exploration, combining experiment and simulation, of the mechanical and electronic properties, as well as the modifications induced by an alkylthiolated coating, at the single nanoparticle (NP) level. We determined the response of the NPs to external pressure in a controlled manner using an atomic force microscope tip. We found a strong reduction in their Young's modulus, as compared to bulk gold, and a significant influence of strain on the electronic properties of the alkylthiolated NPs. Electron transport measurements of tiny molecular junctions (NP/alkylthiol/CAFM tip) show that the effective tunnelling barrier through the adsorbed monolayer strongly decreases by increasing the applied load, which translates in a remarkable and unprecedented increase in the tunnel current. These observations are successfully explained using simulations based on the finite element analysis (FEA) and first-principles calculations that permit one to consider the coupling between the mechanical response of the system and the electric dipole variations at the interface.P.L. is a Senior Research Associate from the Fund for Scientific Research of Belgium (F.R.S. – FNRS). K.S. has been supported by the NordPas-de Calais Council fund and the ANR project SAGE III-V (no. ANR11BS1001203) and S.D. by EU project I-ONE (FP7 no. 280772). The experiments were partly funded by the SINGLEMOL project supported by the Nord-Pas-de Calais council fund. We also acknowledge funding from the Basque Government (Grant No. IT-756-13) and the Spanish MINECO (Grant Nos. MAT2013-46593-C6-2-P and FIS2013-48286-C2-2-P).Peer Reviewe
Inelastic quantum transport: the self-consistent Born approximation and correlated electron-ion dynamics
A dynamical method for inelastic transport simulations in nanostructures is
compared with a steady-state method based on non-equilibrium Green's functions.
A simplified form of the dynamical method produces, in the steady state in the
weak-coupling limit, effective self-energies analogous to those in the Born
Approximation due to electron-phonon coupling. The two methods are then
compared numerically on a resonant system consisting of a linear trimer weakly
embedded between metal electrodes. This system exhibits enhanced heating at
high biases and long phonon equilibration times. Despite the differences in
their formulation, the static and dynamical methods capture local
current-induced heating and inelastic corrections to the current with good
agreement over a wide range of conditions, except in the limit of very high
vibrational excitations, where differences begin to emerge.Comment: 12 pages, 7 figure
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