521 research outputs found
Surface Screening Charge and Effective Charge
The charge on an atom at a metallic surface in an electric field is defined
as the field-derivative of the force on the atom, and this is consistent with
definitions of effective charge and screening charge. This charge can be found
from the shift in the potential outside the surface when the atoms are moved.
This is used to study forces and screening on surface atoms of Ag(001)
c -- Xe as a function of external field. It is found that at low
positive (outward) fields, the Xe with a negative effective charge of -0.093
is pushed into the surface. At a field of 2.3 V \AA the charge
changes sign, and for fields greater than 4.1 V \AA the Xe experiences
an outward force. Field desorption and the Eigler switch are discussed in terms
of these results.Comment: 4 pages, 1 figure, RevTex (accepted by PRL
Fermi level alignment in molecular nanojunctions and its relation to charge transfer
The alignment of the Fermi level of a metal electrode within the gap of the
hi ghest occupied (HOMO) and lowest unoccupied orbital (LUMO) of a molecule is
a key quantity in molecular electronics, which can vary the electron
transparency of a single molecule junction by orders of magnitude. We present a
quantitative analysis of the relation between this level alignment (which can
be estimated from charging free molecules) and charge transfer for bipyridine
and biphenyl dithiolate (BPDT) molecules attached to gold leads based on
density functional theory calculations. For both systems the charge
distribution is defined by a balance between Pauli repulsion with subsequent
electrostatic screening and the filling of the LUMO, where bipyridine loses
electrons to the leads and BPDT gains electrons. As a direct consequence the
Fermi level of the metal is found close to the LUMO for bipyridine and close to
the HOMO for BPDT
Scattering Theory of Kondo Mirages and Observation of Single Kondo Atom Phase Shift
We explain the origin of the Kondo mirage seen in recent quantum corral
Scanning Tunneling Microscope (STM) experiments with a scattering theory of
electrons on the surfaces of metals. Our theory combined with experimental data
provides the first direct observation of a single Kondo atom phase shift. The
Kondo mirage at the empty focus of an elliptical quantum corral is shown to
arise from multiple electron bounces off the walls of the corral in a manner
analagous to the formation of a real image in optics. We demonstrate our theory
with direct quantitive comparision to experimental data.Comment: 13 pages; significant clarifications of metho
Atomic Tunneling from a STM/AFM tip: Dissipative Quantum Effects from Phonons
We study the effects of phonons on the tunneling of an atom between two
surfaces. In contrast to an atom tunneling in the bulk, the phonons couple very
strongly, and qualitatively change the tunneling behavior. This is the first
example of {\it ohmic} coupling from phonons for a two-state system. We propose
an experiment in which an atom tunnels from the tip of an STM, and show how its
behavior would be similar to the Macroscopic Quantum Coherence behavior
predicted for SQUIDS. The ability to tune and calculate many parameters would
lead to detailed tests of the standard theories. (For a general intro to this
work on the on the World-Wide-Web: http://www.lassp.cornell.edu. Click on
``Entertaining Science Done Here'' and ``Quantum Tunneling of Atoms'')Comment: 12 pages, ReVTex3.0, two figures (postscript). This is a
(substantially) revised version of cond-mat/9406043. More info (+ postscript
text) at : http://www.lassp.cornell.edu/ardlouis/publications.htm
Flat-Band Ferromagnetism in Organic Polymers Designed by a Computer Simulation
By coupling a first-principles, spin-density functional calculation with an
exact diagonalization study of the Hubbard model, we have searched over various
functional groups for the best case for the flat-band ferromagnetism proposed
by R. Arita et al. [Phys. Rev. Lett. {\bf 88}, 127202 (2002)] in organic
polymers of five-membered rings. The original proposal (poly-aminotriazole) has
turned out to be the best case among the materials examined, where the reason
why this is so is identified here. We have also found that the ferromagnetism,
originally proposed for the half-filled flat band, is stable even when the band
filling is varied away from the half-filling. All these make the ferromagnetism
proposed here more experimentally inviting.Comment: 11 pages, 13figure
First principles theory of inelastic currents in a scanning tunneling microscope
A first principles theory of inelastic tunneling between a model probe tip
and an atom adsorbed on a surface is presented, extending the elastic tunneling
theory of Tersoff and Hamann. The inelastic current is proportional to the
change in the local density of states at the center of the tip due to the
addition of the adsorbate. We use the theory to investigate the vibrational
heating of an adsorbate below an STM tip. We calculate the desorption rate of H
from Si(100)-H(21) as function of the sample bias and tunnel current,
and find excellent agreement with recent experimental data.Comment: 5 pages, RevTeX, epsf file
Microscopic theory for quantum mirages in quantum corrals
Scanning tunneling microscopy permits to image the Kondo resonance of a
single magnetic atom adsorbed on a metallic surface. When the magnetic impurity
is placed at the focus of an elliptical quantum corral, a Kondo resonance has
been recently observed both on top of the impurity and on top of the focus
where no magnetic impurity is present. This projection of the Kondo resonance
to a remote point on the surface is referred to as quantum mirage. We present a
quantum mechanical theory for the quantum mirage inside an ideal quantum corral
and predict that the mirage will occur in corrals with shapes other than
elliptical
Imaging Oxygen Defects and their Motion at a Manganite Surface
Manganites are technologically important materials, used widely as solid
oxide fuel cell cathodes: they have also been shown to exhibit
electroresistance. Oxygen bulk diffusion and surface exchange processes are
critical for catalytic action, and numerous studies of manganites have linked
electroresistance to electrochemical oxygen migration. Direct imaging of
individual oxygen defects is needed to underpin understanding of these
important processes. It is not currently possible to collect the required
images in the bulk, but scanning tunnelling microscopy could provide such data
for surfaces. Here we show the first atomic resolution images of oxygen defects
at a manganite surface. Our experiments also reveal defect dynamics, including
oxygen adatom migration, vacancy-adatom recombination and adatom bistability.
Beyond providing an experimental basis for testing models describing the
microscopics of oxygen migration at transition metal oxide interfaces, our work
resolves the long-standing puzzle of why scanning tunnelling microscopy is more
challenging for layered manganites than for cuprates.Comment: 7 figure
Spontaneous magnetization of aluminum nanowires deposited on the NaCl(100) surface
We investigate electronic structures of Al quantum wires, both unsupported
and supported on the (100) NaCl surface, using the density-functional theory.
We confirm that unsupported nanowires, constrained to be linear, show
magnetization when elongated beyond the equilibrium length. Allowing ions to
relax, the wires deform to zig-zag structures with lower magnetization but no
dimerization occurs. When an Al wire is deposited on the NaCl surface, a
zig-zag geometry emerges again. The magnetization changes moderately from that
for the corresponding unsupported wire. We analyse the findings using electron
band structures and simple model wires.Comment: submitted to PHys. Rev.
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