10,766 research outputs found
C58 on Au(111): a scanning tunneling microscopy study
C58 fullerenes were adsorbed onto room temperature Au(111) surface by
low-energy (~6 eV) cluster ion beam deposition under ultrahigh vacuum
conditions. The topographic and electronic properties of the deposits were
monitored by means of scanning tunnelling microscopy (STM at 4.2 K).
Topographic images reveal that at low coverages fullerene cages are pinned by
point dislocation defects on the herringbone reconstructed gold terraces (as
well as by step edges). At intermediate coverages, pinned monomers, act as
nucleation centres for the formation of oligomeric C58 chains and 2D islands.
At the largest coverages studied, the surface becomes covered by 3D interlinked
C58 cages. STM topographic images of pinned single adsorbates are essentially
featureless. The corresponding local densities of states are consistent with
strong cage-substrate interactions. Topographic images of [C58]n oligomers show
a stripe-like intensity pattern oriented perpendicular to the axis connecting
the cage centers. This striped pattern becomes even more pronounced in maps of
the local density of states. As supported by density functional theory, DFT
calculations, and also by analogous STM images previously obtained for C60
polymers (M. Nakaya et al., J. Nanosci. Nanotechnol. 11, 2829 (2011)), we
conclude that these striped orbital patterns are a fingerprint of covalent
intercage bonds. For thick C58 films we have derived a band gap of 1.2 eV from
scanning tunnelling spectroscopy data, STS, confirming that the outermost C58
layer behaves as a wide band semiconductor
Partial order in a frustrated Potts model
We investigate a 4-state ferromagnetic Potts model with a special type of
geometrical frustration on a three dimensional diamond lattice by means of
Wang-Landau Monte Carlo simulation motivated by a peculiar structural phase
transition found in -pyrochlore oxide KOsO. We find that this
model undergoes unconventional first-order phase transition; half of the spins
in the system order in a two dimensional hexagonal-sheet-like structure, while
the remaining half stay disordered. The ordered sheets and the disordered
sheets stack one after another. We obtain a fairly large residual entropy at which originates from the disordered sheets.Comment: 7 pages, 8 figures, submitted to PR
Cold and Warm Denaturation of Proteins
We introduce a simplified protein model where the water degrees of freedom
appear explicitly (although in an extremely simplified fashion). Using this
model we are able to recover both the warm and the cold protein denaturation
within a single framework, while addressing important issues about the
structure of model proteins
Aharonov-Bohm cages in two-dimensional structures
We present an extreme localization mechanism induced by a magnetic field for
tight-binding electrons in two-dimensional structures. This spectacular
phenomenon is investigated for a large class of tilings (periodic,
quasiperiodic, or random). We are led to introduce the Aharonov-Bohm cages
defined as the set of sites eventually visited by a wavepacket that can, for
particular values of the magnetic flux, be bounded. We finally discuss the
quantum dynamics which exhibits an original pulsating behaviour.Comment: 4 pages Latex, 3 eps figures, 1 ps figur
Understanding of the phase transformation from fullerite to amorphous carbon at the microscopic level
We have studied the shock-induced phase transition from fullerite to a dense
amorphous carbon phase by tight-binding molecular dynamics. For increasing
hydrostatic pressures P, the C60-cages are found to polymerise at P<10 GPa, to
break at P~40 GPa and to slowly collapse further at P>60 GPa. By contrast, in
the presence of additional shear stresses, the cages are destroyed at much
lower pressures (P<30 GPa). We explain this fact in terms of a continuum model,
the snap-through instability of a spherical shell. Surprisingly, the relaxed
high-density structures display no intermediate-range order.Comment: 5 pages, 3 figure
IR Spectral Fingerprint of Carbon Monoxide in Interstellar Water Ice Models
Carbon monoxide (CO) is the second most abundant molecule in the gas-phase of
the interstellar medium. In dense molecular clouds, it is also present in the
solid-phase as a constituent of the mixed water-dominated ices covering dust
grains. Its presence in the solid-phase is inferred from its infrared (IR)
signals. In experimental observations of solid CO/water mixed samples, its IR
frequency splits into two components, giving rise to a blue- and a redshifted
band. However, in astronomical observations, the former has never been
observed. Several attempts have been carried out to explain this peculiar
behaviour, but the question still remains open. In this work, we resorted to
pure quantum mechanical simulations in order to shed some light on this
problem. We adopted different periodic models simulating the CO/HO ice
system, such as single and multiple CO adsorption on water ice surfaces, CO
entrapped into water cages and proper CO:HO mixed ices. We also simulated
pure solid CO. The detailed analysis of our data revealed how the quadrupolar
character of CO and the dispersive forces with water ice determine the
energetic of the CO/HO ice interaction, as well as the CO spectroscopic
behaviour. Our data suggest that the blueshifted peak can be assigned to CO
interacting {\it via} the C atom with dangling H atoms of the water ice, while
the redshifted one can actually be the result of CO involved in different
reciprocal interactions with the water matrix. We also provide a possible
explanation for the lack of the blueshifted peak in astronomical spectra. Our
aim is not to provide a full account of the various interstellar ices, but
rather to elucidate the sensitivity of the CO spectral features to different
water ice environments.Comment: MNRAS, accepte
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