835 research outputs found
Vibrational Circular Dichroism of Thiolate-Protected Au<sub>25</sub> Clusters: Accurate Prediction of Spectra and Chirality Transfer within the Mixed Ligand Shell
Goitre and Iodine Deficiency in Europe
The prevalence of endemic iodine-deficiency goitre in Europe has been reduced in many areas by the introduction of iodination programmes. Recent reports, however, show that goitre remains a significant problem and that its prevalence has not decreased in a number of European countries. Hetzel1 has pointed out that the high global prevalence of iodine-deficiency disorders could be eradicated within 5-10 years by introduction of an iodised salt programme. The current World Health Organisation recommendations for iodine intake are between 150 and 300 μg/da
First-principles calculations of the structural, electronic, vibrational and magnetic properties of C_{60} and C_{48}N_{12}: a comparative study
In this work, we perform first-principles calculations of the structural,
electronic, vibrational and magnetic properties of a novel azafullerene. Full geometrical optimization shows that is characterized by several distinguishing features: only
one nitrogen atom per pentagon, two nitrogen atoms preferentially sitting in
one hexagon, symmetry, 6 unique nitrogen-carbon and 9 unique
carbon-carbon bond lengths. The highest occupied molecular orbital of is a doubly degenerate level of symmetry and its
lowest unoccupied molecular orbital is a nondegenerate level of
symmetry. Vibrational frequency analysis predicts that has in total 116 vibrational modes: 58 infrared-active and 58
Raman-active modes. is also characterized by 8
and 2 NMR spectral signals. Compared to , shows an enhanced third-order optical
nonlinearities which implies potential applications in optical limiting and
photonics.Comment: a long version of our manuscript submitted to J.Chem.Phy
Distinction of disorder, classical and quantum vibrational contributions to atomic mean-square amplitudes in dielectric pentachloronitrobenzene
The solid-state molecular disorder of pentachloronitrobenzene (PCNB) and its
role in causing anomalous dielectric properties are investigated. Normal
coordinate analysis (NCA) of atomic mean-square displacement parameters (ADPs)
is employed to distinguish disorder contributions from classical and
quantum-mechanical vibrational contributions. The analysis relies on
multitemperature (5-295 K) single-crystal neutron-diffraction data. Vibrational
frequencies extracted from the temperature dependence of the ADPs are in good
agreement with THz spectroscopic data. Aspects of the static disorder revealed
by this work, primarily tilting and displacement of the molecules, are compared
with corresponding results from previous, much more in-depth and time-consuming
Monte Carlo simulations; their salient findings are reproduced by this work,
demonstrating that the faster NCA approach provides reliable constraints for
the interpretation of diffuse scattering. The dielectric properties of PCNB can
thus be rationalized by an interpretation of the temperature-dependent ADPs in
terms of thermal motion and molecular disorder. The use of atomic displacement
parameters in the NCA approach is nonetheless hostage to reliable neutron data.
The success of this study demonstrates that state-of-the-art single-crystal
Laue neutron diffraction affords sufficiently fast the accurate data for this
type of study. In general terms, the validation of this work opens up the field
for numerous studies of solid-state molecular disorder in organic materials.Comment: Now published in Physical Review
Two-point function of strangeness-carrying vector-currents in two-loop Chiral Perturbation Theory
We calculate the correlator between two external vector-currents having the
quantum-numbers of a charged kaon. We give the renormalized expression to two
loops in standard chiral perturbation theory in the isospin limit, which, as a
physical result, is finite and scale-independent. Applications include a low
energy theorem, valid at two loop order, of a flavor breaking combination of
vector current correlators as well as a determination of the phenomenologically
relevant finite -counterterm combination by means of inverse
moment finite energy sum rules. This determination is less sensitive to
isospin-breaking effects than previous attempts.Comment: 24 pages, revtex, 4 figures, 2 tables, revised version, one ref.
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Lifetime of d-holes at Cu surfaces: Theory and experiment
We have investigated the hole dynamics at copper surfaces by high-resolution
angle-resolved photoemission experiments and many-body quasiparticle GW
calculations. Large deviations from a free-electron-like picture are observed
both in the magnitude and the energy dependence of the lifetimes, with a clear
indication that holes exhibit longer lifetimes than electrons with the same
excitation energy. Our calculations show that the small overlap of d- and
sp-states below the Fermi level is responsible for the observed enhancement.
Although there is qualitative good agreement of our theoretical predictions and
the measured lifetimes, there still exist some discrepancies pointing to the
need of a better description of the actual band structure of the solid.Comment: 15 pages, 7 figures, 1 table, to appear in Phys. Rev.
Lifetimes of electrons in the Shockley surface state band of Ag(111)
We present a theoretical many-body analysis of the electron-electron (e-e)
inelastic damping rate of electron-like excitations in the Shockley
surface state band of Ag(111). It takes into account ab-initio band structures
for both bulk and surface states. is found to increase more rapidly as
a function of surface state energy E than previously reported, thus leading to
an improved agreement with experimental data
A Fast Testing Method to Objectively Quantify the Stiffness of Stability Boots
Stability boots can protect the ankle ligaments from overloading after serious injury and facilitate protected movement in order to aid healing of the surrounding soft tissue structures. For comparing different stability shoe designs and prototypes, a reliable and fast testing method (FTM) is required. The aim of this study was to assess the reliability of a novel custom-built device. Six different stability boots were tested in a novel device that allowed body weight to be taken into account using a pneumatic actuator. The fixation of the boots was controlled using two air pad pressure sensors. The range of motion (RoM) was then assessed during 5 trials at physiological ankle joint torques during flexion/extension and inversion/eversion. Furthermore the intraclass correlation coefficient ICC was determined to assess the repetitive reliability of the testing approach. The measured ankle angles ranged from 3.4° to 25° and proved to be highly reliable (ICC=0.99), with standard deviations <9.8%. Comparing single trials to one another resulted in a change of 0.01° joint angle, with a mean error of 0.02°. The FTM demonstrates that it is possible to reliably measure the ankle joint RoM in both the sagittal and frontal planes at controlled torque levels, together with the application of body weight force
On the interpretation of spin-polarized electron energy loss spectra
We study the origin of the structure in the spin-polarized electron energy
loss spectroscopy (SPEELS) spectra of ferromagnetic crystals. Our study is
based on a 3d tight-binding Fe model, with constant onsite Coulomb repulsion U
between electrons of opposite spin. We find it is not the total density of
Stoner states as a function of energy loss which determines the response of the
system in the Stoner region, as usually thought, but the densities of Stoner
states for only a few interband transitions. Which transitions are important
depends ultimately on how strongly umklapp processes couple the corresponding
bands. This allows us to show, in particular, that the Stoner peak in SPEELS
spectra does not necessarily indicate the value of the exchange splitting
energy. Thus, the common assumption that this peak allows us to estimate the
magnetic moment through its correlation with exchange splitting should be
reconsidered, both in bulk and surface studies. Furthermore, we are able to
show that the above mechanism is one of the main causes for the typical
broadness of experimental spectra. Finally, our model predicts that optical
spin waves should be excited in SPEELS experiments.Comment: 11 pages, 7 eps figures, REVTeX fil
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