1,182 research outputs found
Ab initio study of reflectance anisotropy spectra of a sub-monolayer oxidized Si(100) surface
The effects of oxygen adsorption on the reflectance anisotropy spectrum (RAS)
of reconstructed Si(100):O surfaces at sub-monolayer coverage (first stages of
oxidation) have been studied by an ab initio DFT-LDA scheme within a
plane-wave, norm-conserving pseudopotential approach. Dangling bonds and the
main features of the characteristic RAS of the clean Si(100) surface are mostly
preserved after oxidation of 50% of the surface dimers, with some visible
changes: a small red shift of the first peak, and the appearance of a distinct
spectral structure at about 1.5 eV. The electronic transitions involved in the
latter have been analyzed through state-by-state and layer-by-layer
decompositions of the RAS. We suggest that new interplay between present
theoretical results and reflectance anisotropy spectroscopy experiments could
lead to further clarification of structural and kinetic details of the Si(100)
oxidation process in the sub-monolayer range.Comment: 21 pages, 8 figures. To be published in Physical Rev.
Quasiparticle Electronic structure of Copper in the GW approximation
We show that the results of photoemission and inverse photoemission
experiments on bulk copper can be quantitatively described within
band-structure theory, with no evidence of effects beyond the
single-quasiparticle approximation. The well known discrepancies between the
experimental bandstructure and the Kohn-Sham eigenvalues of Density Functional
Theory are almost completely corrected by self-energy effects.
Exchange-correlation contributions to the self-energy arising from 3s and 3p
core levels are shown to be crucial.Comment: 4 pages, 2 figures embedded in the text. 3 footnotes modified and 1
reference added. Small modifications also in the text. Accepted for
publication in PR
Evaluation of Effective Composite Biosorbents Based on Wood Sawdust and Natural Clay for Heavy Metals Removal from Water
Bentonitic clay and wood sawdust are natural materials widely available in nature at low cost with high heavy metals sorption properties that, in this work, were combined to achieve an effective composite biosorbent with high sorption properties and enhanced mechanical stability. Pine, aspen, and birch wood sawdust, as well as different bentonite clays and different sawdust modification methods (H3PO4 or HCl) were used for preparing new composite biosorbents. A mixture of wood sawdust and bentonite in a ratio of 2:1 was used. All materials were characterized by using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and scanning electron microscope (SEM) methods and tested for Cu and Ni ions removal from water. The adsorption process for all composite biosorbents was well described from a pseudo-second order kinetic model (R-2 > 0.9999) with a very high initial adsorption rate of Cu and Ni ions and a maximum uptake recorded within 2 h. The results have shown that the adsorption capacity depends mainly on the kind of wood and the acid treatment of the wood that enhances the adsorption capacity. At a concentration of 50 mg/L, the biosorbent prepared using birch wood sawdust showed the worst performance, removing barely 30% of Cu and Ni ions, while aspen wood sawdust improved the adsorption of Cu (88.6%) and Ni (52.4%) ions. Finally, composite biosorbent with pine wood sawdust showed the best adsorption be haviour with an efficiency removal of 98.2 and 96.3% of Cu and Ni ions, respectively, making it a good candidate as an inexpensive and effective biosorbent for the removal of heavy metals
The nature of dark matter and the density profile and central behavior of relaxed halos
We show that the two basic assumptions of the model recently proposed by
Manrique and coworkers for the universal density profile of cold dark matter
(CDM) halos, namely that these objects grow inside out in periods of smooth
accretion and that their mass profile and its radial derivatives are all
continuous functions, are both well understood in terms of the very nature of
CDM. Those two assumptions allow one to derive the typical density profile of
halos of a given mass from the accretion rate characteristic of the particular
cosmology. This profile was shown by Manrique and coworkers to recover the
results of numerical simulations. In the present paper, we investigate its
behavior beyond the ranges covered by present-day N-body simulations. We find
that the central asymptotic logarithmic slope depends crucially on the shape of
the power spectrum of density perturbations: it is equal to a constant negative
value for power-law spectra and has central cores for the standard CDM power
spectrum. The predicted density profile in the CDM case is well fitted by the
3D S\'ersic profile over at least 10 decades in halo mass. The values of the
S\'ersic parameters depend on the mass of the structure considered. A practical
procedure is provided that allows one to infer the typical values of the best
NFW or S\'ersic fitting law parameters for halos of any mass and redshift in
any given standard CDM cosmology.Comment: 9 pages, 6 figures, to appear in the ApJ vol. 647, september 20,
2007. Minor changes to match the published versio
Reflectivity Anisotropy Spectra of Cu- and Ag- (110) surfaces from {\it ab initio} theory
We are able to disentagle the effects of the intraband and interband parts of
the bulk dielectric function on the bare dielectric anisotropy of the surface.
We show how the position, sign and amplitude of the structures observed in such
spectra depend on the above quantities. The lineshape of all the calculated
structures agree very well with the ones observed experimentally for samples
treated by suitable surface cleaning. In particular, we reproduce the observed
single peak structure of Ag at high energy, found to represent a state of the
clean surface different from the one giving the originally observed double peak
structure. This results is not reproduced by the 'local field' model.Comment: 4 pages, 3 figures. submitted to Phys. Rev. Let
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