26,361 research outputs found
Competition between quantum spin tunneling and Kondo effect
Quantum spin tunneling (QST) and Kondo effect are two very different quantum
phenomena that produce the same effect on quantized spins, namely, the
quenching of their magnetization. However, the nature of this quenching is very
different so that QST and Kondo effects compete with each other. Importantly,
both QST and Kondo produce very characteristic features in the spectral
function that can be measured by means of single spin scanning tunneling
spectroscopy that makes it possible to probe the crossover from one regime to
the other. We model this crossover, and the resulting changes in transport,
using a non-perturbative treatment of a generalized Anderson model including
magnetic anisotropy that leads to quantum spin tunneling. We predict that, at
zero magnetic field, integer spins can feature a split-Kondo peak driven by
quantum spin tunneling.Comment: 5 pages, 3 figures; accepted in EPJB; replaced with revised
manuscrip
Kondo effect and spin quenching in high-spin molecules on metal substrates
Using a state-of-the art combination of density functional theory and
impurity solver techniques we present a complete and parameter-free picture of
the Kondo effect in the high-spin () coordination complex known as
Manganese Phthalocyanine adsorbed on the Pb(111) surface. We calculate the
correlated electronic structure and corresponding tunnel spectrum and find an
asymmetric Kondo resonance, as recently observed in experiments. Contrary to
previous claims, the Kondo resonance stems from only one of three possible
Kondo channels with origin in the Mn 3d-orbitals, its peculiar asymmetric shape
arising from the modulation of the hybridization due to strong coupling to the
organic ligand. The spectral signature of the second Kondo channel is strongly
suppressed as the screening occurs via the formation of a many-body singlet
with the organic part of the molecule. Finally, a spin-1/2 in the 3d-shell
remains completely unscreened due to the lack of hybridization of the
corresponding orbital with the substrate, hence leading to a spin-3/2
underscreened Kondo effect.Comment: 5 pages, 2 figure
Critical comparison of electrode models in density functional theory based quantum transport calculations
We study the performance of two different electrode models in quantum
transport calculations based on density functional theory: Parametrized Bethe
lattices and quasi-one dimensional wires or nanowires. A detailed account of
implementation details in both cases is given. From the systematic study of
nanocontacts made of representative metallic elements, we can conclude that
parametrized electrode models represent an excellent compromise between
computational cost and electronic structure definition as long as the aim is to
compare with experiments where the precise atomic structure of the electrodes
is not relevant or defined with precision. The results obtained using
parametrized Bethe lattices are essentially similar to the ones obtained with
quasi one dimensional electrodes for large enough sections of these, adding a
natural smearing to the transmission curves that mimics the true nature of
polycrystalline electrodes. The latter are more demanding from the
computational point of view, but present the advantage of expanding the range
of applicability of transport calculations to situations where the electrodes
have a well-defined atomic structure, as is case for carbon nanotubes, graphene
nanoribbons or semiconducting nanowires. All the analysis is done with the help
of codes developed by the authors which can be found in the quantum transport
toolbox Alacant and are publicly available.Comment: 17 pages, 12 figure
Are there hyperentropic objects ?
By treating the Hawking radiation as a system in thermal equilibrium, Marolf
and R. Sorkin have argued that hyperentropic objects (those violating the
entropy bounds) would be emitted profusely with the radiation, thus opening a
loophole in black hole based arguments for such entropy bounds. We demonstrate,
on kinetic grounds, that hyperentropic objects could only be formed extremely
slowly, and so would be rare in the Hawking radiance, thus contributing
negligibly to its entropy. The arguments based on the generalized second law of
thermodynamics then rule out weakly self-gravitating hyperentropic objects and
a class of strongly self-gravitating ones.Comment: LaTeX, 4 page
Mechanical, Electrical, and Magnetic Properties of Ni Nanocontacts
The dynamic deformation upon stretching of Ni nanowires as those formed with
mechanically controllable break junctions or with a scanning tunneling
microscope is studied both experimentally and theoretically. Molecular dynamics
simulations of the breaking process are performed. In addition, and in order to
compare with experiments, we also compute the transport properties in the last
stages before failure using the first-principles implementation of Landauer's
formalism included in our transport package ALACANT.Comment: 5 pages, 6 figure
Realizable Hamiltonians for Universal Adiabatic Quantum Computers
It has been established that local lattice spin Hamiltonians can be used for
universal adiabatic quantum computation. However, the 2-local model
Hamiltonians used in these proofs are general and hence do not limit the types
of interactions required between spins. To address this concern, the present
paper provides two simple model Hamiltonians that are of practical interest to
experimentalists working towards the realization of a universal adiabatic
quantum computer. The model Hamiltonians presented are the simplest known
QMA-complete 2-local Hamiltonians. The 2-local Ising model with 1-local
transverse field which has been realized using an array of technologies, is
perhaps the simplest quantum spin model but is unlikely to be universal for
adiabatic quantum computation. We demonstrate that this model can be rendered
universal and QMA-complete by adding a tunable 2-local transverse XX coupling.
We also show the universality and QMA-completeness of spin models with only
1-local Z and X fields and 2-local ZX interactions.Comment: Paper revised and extended to improve clarity; to appear in Physical
Review
Pyrone-based inhibitors of metalloproteinase types 2 and 3 may work as conformation-selective inhibitors.
Matrix metalloproteinases are zinc-containing enzymes capable of degrading all components of the extracellular matrix. Owing to their role in human disease, matrix metalloproteinase have been the subject of extensive study. A bioinorganic approach was recently used to identify novel inhibitors based on a maltol zinc-binding group, but accompanying molecular-docking studies failed to explain why one of these inhibitors, AM-6, had approximately 2500-fold selectivity for MMP-3 over MMP-2. A number of studies have suggested that the matrix-metalloproteinase active site is highly flexible, leading some to speculate that differences in active-site flexibility may explain inhibitor selectivity. To extend the bioinorganic approach in a way that accounts for MMP-2 and MMP-3 dynamics, we here investigate the predicted binding modes and energies of AM-6 docked into multiple structures extracted from matrix-metalloproteinase molecular dynamics simulations. Our findings suggest that accounting for protein dynamics is essential for the accurate prediction of binding affinity and selectivity. Additionally, AM-6 and other similar inhibitors likely select for and stabilize only a subpopulation of all matrix-metalloproteinase conformations sampled by the apo protein. Consequently, when attempting to predict ligand affinity and selectivity using an ensemble of protein structures, it may be wise to disregard protein conformations that cannot accommodate the ligand
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