159 research outputs found
Single-particle Excitation Spectra of C Molecules and Monolayers
In this paper we present calculations of single-particle excitation spectra
of neutral and three-electron-doped Hubbard C molecules and monolayers
from large-scale quantum Monte Carlo simulations and cluster perturbation
theory. By a comparison to experimental photoemission, inverse photoemission,
and angle-resolved photoemission data, we estimate the intermolecular hopping
integrals and the C molecular orientation angle, finding agreement with
recent X-ray photoelectron diffraction (XPD) experiments. Our results
demonstrate that a simple effective Hubbard model, with intermediate coupling,
, provides a reasonable basis for modeling the properties of C
compounds.Comment: 6 page
The Antiferromagnetic Heisenberg Model on Fullerene-Type Symmetry Clusters
The nearest neighbor antiferromagnetic Heisenberg model is
considered for spins sitting on the vertices of clusters with the connectivity
of fullerene molecules and a number of sites ranging from 24 to 32. Using
the permutational and spin inversion symmetries of the Hamiltonian the low
energy spectrum is calculated for all the irreducible representations of the
symmetry group of each cluster. Frustration and connectivity result in
non-trivial low energy properties, with the lowest excited states being
singlets except for . Same hexagon and same pentagon correlations are the
most effective in the minimization of the energy, with the
symmetry cluster having an unusually strong singlet intra-pentagon correlation.
The magnetization in a field shows no discontinuities unlike the icosahedral
fullerene clusters, but only plateaux with the most pronounced for
. The spatial symmetry as well as the connectivity of the clusters appear
to be important for the determination of their magnetic properties.Comment: Extended to include low energy spectra, correlation functions and
magnetization data of clusters up to 32 site
Electron-Phonon Interactions in C-derived Molecular Solids
We present {\it ab initio} density-functional calculations of molecular
solids formed from C-derived closed-shell fullerenes. Solid
CH is found to bind weakly and exhibits many of the electronic
structure features of solid C with an enhanced electron-phonon
interaction potential. We show that chemical doping of this structure is
feasible, albeit more restrictive than its C counterpart, with an
estimated superconducting transition temperature exceeding those of the
alkali-doped C solids.Comment: Lower quality postscript file for Figure 1 is used in the manuscript
in order to meet submission quota for pre-print server. Higher quality
postscript file available from author: [email protected] This article has
been updated to reflect changes incorporated during the peer review process.
It is published in PRB 70, 140504(R) 200
Effect of Geometric Singularities on Plasma Separation Performance in Cascade Zweifach-Fung Bifurcations
Series of different geometric singularities (extractions) were integrated and characterized regarding their enhancement of blood plasma separation performance of cascade Zweifach-Fung bifurcations. Flow fields and particle trajectories evolving in geometric perturbations were studied by Computational Fluid Dynamics (CFD) simulation and the model was verified experimentally also. The development of cell-depleted layer near the channel walls due to lift and shear forces were analyzed considering the applied flow rates and the geometric variation of singularities. An optimal flow rate was defined to avoid cell recirculation in the extractions to be deteriorating purity of the proposed plasma. The branch-to-branch development of the cell-depleted layer thickness was studied to prove the improvement of the separation technique due to the integrated inertial subsystems. The separation efficiencies of different geometries were defined and calculated and the optimal singularity shape was selected for further development the proposed Zweifach-Fung effect driven plasma separation system
Metallicity and conductivity crossover in white light illuminated CHNHPbI perovskite
The intrinsic d.c. electrical resistivity () - measurable on single
crystals only - is often the quantity first revealing the properties of a given
material. In the case of CHNHPbI perovskite measuring under
white light illumination provides insight into the coexistence of extended and
shallow localized states (0.1 eV below the conduction band). The former ones
dominate the electrical conduction while the latter, coming from neutral
defects, serve as a long-lifetime charge carrier reservoir accessible for
charge transport by thermal excitation. Remarkably, in the best crystals the
electrical resistivity shows a metallic behaviour under illumination up to room
temperature, giving a new dimension to the material in basic physical studies
Lattice-gas model for alkali-metal fullerides: face-centered-cubic structure
A lattice-gas model is suggested for describing the ordering phenomena in
alkali-metal fullerides of face-centered-cubic structure assuming the electric
charge of alkali ions residing in either octahedral or tetrahedral interstitial
sites is completely screened by the first-neighbor C_60 molecules. This
approximation allows us to derive an effective ion-ion interaction. The van der
Waals interaction between the ion and C_60 molecule is characterized by
introducing an additional energy at the tetrahedral sites. This model is
investigated by using a three-sublattice mean-field approximation and a simple
cluster-variation method. The analysis shows a large variety of phase diagrams
when changing the site energy parameter.Comment: 10 twocolumn pages (REVTEX) including 12 PS figure
Detection by NMR of a "local spin-gap" in quenched CsC60
We present a 13C and 133Cs NMR investigation of the CsC60 cubic quenched
phase. Previous ESR measurements suggest that this phase is metallic, but NMR
reveals contrasting electronic behavior on the local scale. The 13C
spin-lattice relaxation time (T1) exhibits a typical metallic behavior down to
50 K, but indicates that a partial spin-gap opens for T<50 K. Unexpectedly,
133Cs NMR shows that there are two inequivalent Cs sites. For one of these
sites, the NMR shift and (T1T)^{-1} follow an activated law, confirming the
existence of a spin-gap. We ascribe this spin-gap to the occurrence of
localized spin-singlets on a small fraction of the C60 molecules.Comment: 4 figure
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