650 research outputs found
Current rectification by simple molecular quantum dots: an ab-initio study
We calculate a current rectification by molecules containing a conjugated
molecular group sandwiched between two saturated (insulating) molecular groups
of different length (molecular quantum dot) using an ab-initio non-equilibrium
Green's function method. In particular, we study S-(CH2)m-C10H6-(CH2)n-S
dithiol with Naphthalene as a conjugated central group. The rectification
current ratio ~35 has been observed at m = 2 and n = 10, due to resonant
tunneling through the molecular orbital (MO) closest to the electrode Fermi
level (lowest unoccupied MO in the present case). The rectification is limited
by interference of other conducting orbitals, but can be improved by e.g.
adding an electron withdrawing group to the naphthalene.Comment: 8 pages, 9 figure
Block bond-order potential as a convergent moments-based method
The theory of a novel bond-order potential, which is based on the block
Lanczos algorithm, is presented within an orthogonal tight-binding
representation. The block scheme handles automatically the very different
character of sigma and pi bonds by introducing block elements, which produces
rapid convergence of the energies and forces within insulators, semiconductors,
metals, and molecules. The method gives the first convergent results for
vacancies in semiconductors using a moments-based method with a low number of
moments. Our use of the Lanczos basis simplifies the calculations of the band
energy and forces, which allows the application of the method to the molecular
dynamics simulations of large systems. As an illustration of this convergent
O(N) method we apply the block bond-order potential to the large scale
simulation of the deformation of a carbon nanotube.Comment: revtex, 43 pages, 11 figures, submitted to Phys. Rev.
An Effective-Medium Tight-Binding Model for Silicon
A new method for calculating the total energy of Si systems is presented. The
method is based on the effective-medium theory concept of a reference system.
Instead of calculating the energy of an atom in the system of interest a
reference system is introduced where the local surroundings are similar. The
energy of the reference system can be calculated selfconsistently once and for
all while the energy difference to the reference system can be obtained
approximately. We propose to calculate it using the tight-binding LMTO scheme
with the Atomic-Sphere Approximation(ASA) for the potential, and by using the
ASA with charge-conserving spheres we are able to treat open system without
introducing empty spheres. All steps in the calculational method is {\em ab
initio} in the sense that all quantities entering are calculated from first
principles without any fitting to experiment. A complete and detailed
description of the method is given together with test calculations of the
energies of phonons, elastic constants, different structures, surfaces and
surface reconstructions. We compare the results to calculations using an
empirical tight-binding scheme.Comment: 26 pages (11 uuencoded Postscript figures appended), LaTeX,
CAMP-090594-
First-principles Simulations of the stretching and final breaking of Al nanowires: Mechanical properties and electrical conductance
The evolution of the structure and conductance of an Al nanowire subject to a
tensile stress has been studied by first-principles total-energy simulations.
Our calculations show the correlation between discontinuous changes in the
force (associated to changes in the bonding structure of the nanowire) and
abrupt modifications of the conductance as the nanowire develops a thinner
neck, in agreement with the experiments. We reproduce the characteristic
increase of the conductance in the last plateau, reaching a value close to the
conductance quantum before the breaking of the nanowire. A
dimer defines the contact geometry at these last stages, with three channels
(one dominant) contributing to the conductance.Comment: 4 pages, 4 figure
Density functional method for nonequilibrium electron transport
We describe an ab initio method for calculating the electronic structure,
electronic transport, and forces acting on the atoms, for atomic scale systems
connected to semi-infinite electrodes and with an applied voltage bias. Our
method is based on the density functional theory (DFT) as implemented in the
well tested Siesta approach (which uses non-local norm-conserving
pseudopotentials to describe the effect of the core electrons, and linear
combination of finite-range numerical atomic orbitals to describe the valence
states). We fully deal with the atomistic structure of the whole system,
treating both the contact and the electrodes on the same footing. The effect of
the finite bias (including selfconsistency and the solution of the
electrostatic problem) is taken into account using nonequilibrium Green's
functions. We relate the nonequilibrium Green's function expressions to the
more transparent scheme involving the scattering states. As an illustration,
the method is applied to three systems where we are able to compare our results
to earlier ab initio DFT calculations or experiments, and we point out
differences between this method and existing schemes. The systems considered
are: (1) single atom carbon wires connected to aluminum electrodes with
extended or finite cross section, (2) single atom gold wires, and finally (3)
large carbon nanotube systems with point defects.Comment: 18 pages, 23 figure
Forward pi^0 Production and Associated Transverse Energy Flow in Deep-Inelastic Scattering at HERA
Deep-inelastic positron-proton interactions at low values of Bjorken-x down
to x \approx 4.10^-5 which give rise to high transverse momentum pi^0 mesons
are studied with the H1 experiment at HERA. The inclusive cross section for
pi^0 mesons produced at small angles with respect to the proton remnant (the
forward region) is presented as a function of the transverse momentum and
energy of the pi^0 and of the four-momentum transfer Q^2 and Bjorken-x.
Measurements are also presented of the transverse energy flow in events
containing a forward pi^0 meson. Hadronic final state calculations based on QCD
models implementing different parton evolution schemes are confronted with the
data.Comment: 27 pages, 8 figures and 3 table
Search for Doubly-Charged Higgs Boson Production at HERA
A search for the single production of doubly-charged Higgs bosons H^{\pm \pm}
in ep collisions is presented. The signal is searched for via the Higgs decays
into a high mass pair of same charge leptons, one of them being an electron.
The analysis uses up to 118 pb^{-1} of ep data collected by the H1 experiment
at HERA. No evidence for doubly-charged Higgs production is observed and mass
dependent upper limits are derived on the Yukawa couplings h_{el} of the Higgs
boson to an electron-lepton pair. Assuming that the doubly-charged Higgs only
decays into an electron and a muon via a coupling of electromagnetic strength
h_{e \mu} = \sqrt{4 \pi \alpha_{em}} = 0.3, a lower limit of 141 GeV on the
H^{\pm\pm} mass is obtained at the 95% confidence level. For a doubly-charged
Higgs decaying only into an electron and a tau and a coupling h_{e\tau} = 0.3,
masses below 112 GeV are ruled out.Comment: 15 pages, 3 figures, 1 tabl
First-principles study of the effect of charge on the stability of a diamond nanocluster surface
Effects of net charge on the stability of the diamond nanocluster are investigated using the first-principles pseudopotential method with the local density approximation. We find that the charged nanocluster favors the diamond phase over the reconstruction into a fullerene-like structure. Occupying the dangling bond orbitals in the outermost surface, the excess charge can stabilize the bare diamond surface and destabilize the C-H bond on the hydrogenated surface. In combination with recent experimental results, our calculations suggest that negative charging could promote the nucleation and further growth of low-pressure diamond.open8
Low Q^2 Jet Production at HERA and Virtual Photon Structure
The transition between photoproduction and deep-inelastic scattering is
investigated in jet production at the HERA ep collider, using data collected by
the H1 experiment. Measurements of the differential inclusive jet
cross-sections dsigep/dEt* and dsigmep/deta*, where Et* and eta* are the
transverse energy and the pseudorapidity of the jets in the virtual
photon-proton centre of mass frame, are presented for 0 < Q2 < 49 GeV2 and 0.3
< y < 0.6. The interpretation of the results in terms of the structure of the
virtual photon is discussed. The data are best described by QCD calculations
which include a partonic structure of the virtual photon that evolves with Q2.Comment: 20 pages, 5 Figure
Hadron Production in Diffractive Deep-Inelastic Scattering
Characteristics of hadron production in diffractive deep-inelastic
positron-proton scattering are studied using data collected in 1994 by the H1
experiment at HERA. The following distributions are measured in the
centre-of-mass frame of the photon dissociation system: the hadronic energy
flow, the Feynman-x (x_F) variable for charged particles, the squared
transverse momentum of charged particles (p_T^{*2}), and the mean p_T^{*2} as a
function of x_F. These distributions are compared with results in the gamma^* p
centre-of-mass frame from inclusive deep-inelastic scattering in the
fixed-target experiment EMC, and also with the predictions of several Monte
Carlo calculations. The data are consistent with a picture in which the
partonic structure of the diffractive exchange is dominated at low Q^2 by hard
gluons.Comment: 16 pages, 6 figures, submitted to Phys. Lett.
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