387 research outputs found
Two-probe theory of scanning tunneling microscopy of single molecules: Zn(II)-etioporphyrin on alumina
We explore theoretically the scanning tunneling microscopy of single
molecules on substrates using a framework of two local probes. This framework
is appropriate for studying electron flow in tip/molecule/substrate systems
where a thin insulating layer between the molecule and a conducting substrate
transmits electrons non-uniformly and thus confines electron transmission
between the molecule and substrate laterally to a nanoscale region
significantly smaller in size than the molecule. The tip-molecule coupling and
molecule-substrate coupling are treated on the same footing, as local probes to
the molecule, with electron flow modelled using the Lippmann-Schwinger Green
function scattering technique. STM images are simulated for various positions
of the stationary (substrate) probe below a Zn(II)-etioporphyrin I molecule. We
find that these images have a strong dependence on the substrate probe
position, indicating that electron flow can depend strongly on both tip
position and the location of the dominant molecule-substrate coupling.
Differences in the STM images are explained in terms of the molecular orbitals
that mediate electron flow in each case. Recent experimental results, showing
STM topographs of Zn(II)-etioporphyrin I on alumina/NiAl(110) to be strongly
dependent on which individual molecule on the substrate is being probed, are
explained using this model. A further experimental test of the model is also
proposed.Comment: Physical Review B, in pres
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Effect of Frustrated Rotations on the Pre-Exponential Factor for Unimolecular Reactions on Surfaces: A Case Study of Alkoxy Dehydrogenation
Theory of a Scanning Tunneling Microscope with a Two-Protrusion Tip
We consider a scanning tunneling microscope (STM) such that tunneling occurs
through two atomically sharp protrusions on its tip. When the two protrusions
are separated by at least several atomic spacings, the differential conductance
of this STM depends on the electronic transport in the sample between the
protrusions. Furthermore two-protrusion tips commonly occur during STM tip
preparation. We explore possible applications to probing dynamical impurity
potentials on a metallic surface and local transport in an anisotropic
superconductor.Comment: revtex, 11 pages, 6 figures upon reques
A Theoretical Study of Models for X2Y2 Zintl Ions
Ab initio and extended HĂĽckel calculations have been used to discuss the bonding scheme in Xâ‚‚Yâ‚‚ neutral and ionic main group clusters. A qualitative analysis suggests that two different electron counts, 20 and 22, are possible for the butterfly structures of these systems. This results from two orbital crossings in the correlation diagram for the tetrahedral (T_d) -\u3e butterfly (C_2v) -\u3e square-planar (D_2h) transformation. Detailed ab initio computations substantiate this analysis and show that the 20-electron butterfly structure becomes increasingly favored over the tetrahedral one in Xâ‚‚Yâ‚‚ clusters when the 2 atoms have increasing electronegativity difference. These results are in agreement with the known structures for the Pbâ‚‚Sb₂²ÂÂÂÂÂÂĚ„ and Sbâ‚‚Bi₂²ÂÂÂÂÂÂĚ„ clusters (tetrahedral-like) and the Tlâ‚‚Te₂²ÂÂÂÂÂÂĚ„ one (butterfly-like)
Biology and dynamics of potential malaria vectors in Southern France
BACKGROUND: Malaria is a former endemic problem in the Camargue, South East France, an area from where very few recent data concerning Anopheles are available. A study was undertaken in 2005 to establish potential malaria vector biology and dynamics and evaluate the risk of malaria re-emergence. METHODS: Mosquitoes were collected in two study areas, from March to October 2005, one week every two weeks, using light traps+CO(2), horse bait traps, human bait catch, and by collecting females in resting sites. RESULTS: Anopheles hyrcanus was the most abundant Anopheles species. Anopheles melanoon was less abundant, and Anopheles atroparvus and Anopheles algeriensis were rare. Anopheles hyrcanus and An. melanoon were present in summer, whereas An. atroparvus was present in autumn and winter. A large number of An. hyrcanus females was collected on humans, whereas almost exclusively animals attracted An. melanoon. Based on an enzyme-linked immunosorbent assay, almost 90% of An. melanoon blood meals analysed had been taken on horse or bovine. Anopheles hyrcanus and An. melanoon parity rates showed huge variations according to the date and the trapping method. CONCLUSION: Anopheles hyrcanus seems to be the only Culicidae likely to play a role in malaria transmission in the Camargue, as it is abundant and anthropophilic
Microscopic origin of the conducting channels in metallic atomic-size contacts
We present a theoretical approach which allows to determine the number and
orbital character of the conducting channels in metallic atomic contacts. We
show how the conducting channels arise from the atomic orbitals having a
significant contribution to the bands around the Fermi level. Our theory
predicts that the number of conducting channels with non negligible
transmission is 3 for Al and 5 for Nb one-atom contacts, in agreement with
recent experiments. These results are shown to be robust with respect to
disorder. The experimental values of the channels transmissions lie within the
calculated distributions.Comment: 11 pages, 4 ps-figures. Submitted to Phys. Rev. Let
Analytical study of non-linear transport across a semiconductor-metal junction
In this paper we study analytically a one-dimensional model for a
semiconductor-metal junction. We study the formation of Tamm states and how
they evolve when the semi-infinite semiconductor and metal are coupled
together. The non-linear current, as a function of the bias voltage, is studied
using the non-equilibrium Green's function method and the density matrix of the
interface is given. The electronic occupation of the sites defining the
interface has strong non-linearities as function of the bias voltage due to
strong resonances present in the Green's functions of the junction sites. The
surface Green's function is computed analytically by solving a quadratic matrix
equation, which does not require adding a small imaginary constant to the
energy. The wave function for the surface states is given
Coherent electron-phonon coupling and polaron-like transport in molecular wires
We present a technique to calculate the transport properties through
one-dimensional models of molecular wires. The calculations include inelastic
electron scattering due to electron-lattice interaction. The coupling between
the electron and the lattice is crucial to determine the transport properties
in one-dimensional systems subject to Peierls transition since it drives the
transition itself. The electron-phonon coupling is treated as a quantum
coherent process, in the sense that no random dephasing due to electron-phonon
interactions is introduced in the scattering wave functions. We show that
charge carrier injection, even in the tunneling regime, induces lattice
distortions localized around the tunneling electron. The transport in the
molecular wire is due to polaron-like propagation. We show typical examples of
the lattice distortions induced by charge injection into the wire. In the
tunneling regime, the electron transmission is strongly enhanced in comparison
with the case of elastic scattering through the undistorted molecular wire. We
also show that although lattice fluctuations modify the electron transmission
through the wire, the modifications are qualitatively different from those
obtained by the quantum electron-phonon inelastic scattering technique. Our
results should hold in principle for other one-dimensional atomic-scale wires
subject to Peierls transitions.Comment: 21 pages, 8 figures, accepted for publication in Phys. Rev. B (to
appear march 2001
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