752 research outputs found
Mononuclear Cu(II) complexes of novel salicylidene Schiff bases: synthesis and mesogenic properties
Two new Schiff base ligands 1 and 2 (where 1 = 4-(2-hydroxybenzilidenamino)-phenyl-4-(decyloxy)-2-(pent-4-enyloxy)benzoate, 2 = 4-(4-(decyloxy)-2-hydroxybenziliden amino)-phenyl-4-(decyloxy)-2-(pent-4-enyloxy)benzoate) and their copper (Cu)(II) complexes have been synthesised and characterised. The derivatives were fully characterised structurally, and their mesomorphic behaviour was investigated by polarised optical microscopyand differential scanning calorimetry. The structure of Cu(II) complex having 1 as ligand (3) was determined by X-ray diffraction. The Schiff base ligands exhibit enantiotropic nematic phases, the Cu(II) complex 4 shows monotropic nematic phase behaviour, while compound 3 does not show mesomorphism
Metallic properties of magnesium point contacts
We present an experimental and theoretical study of the conductance and
stability of Mg atomic-sized contacts. Using Mechanically Controllable Break
Junctions (MCBJ), we have observed that the room temperature conductance
histograms exhibit a series of peaks, which suggests the existence of a shell
effect. Its periodicity, however, cannot be simply explained in terms of either
an atomic or electronic shell effect. We have also found that at room
temperature, contacts of the diameter of a single atom are absent. A possible
interpretation could be the occurrence of a metal-to-insulator transition as
the contact radius is reduced, in analogy with what it is known in the context
of Mg clusters. However, our first principle calculations show that while an
infinite linear chain can be insulating, Mg wires with larger atomic
coordinations, as in realistic atomic contacts, are alwaysmetallic. Finally, at
liquid helium temperature our measurements show that the conductance histogram
is dominated by a pronounced peak at the quantum of conductance. This is in
good agreement with our calculations based on a tight-binding model that
indicate that the conductance of a Mg one-atom contact is dominated by a single
fully open conduction channel.Comment: 14 pages, 5 figure
Dynamical properties of Au from tight-binding molecular-dynamics simulations
We studied the dynamical properties of Au using our previously developed
tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K
were determined by computing the dynamical-matrix using a supercell approach.
In addition, we performed molecular-dynamics simulations at various
temperatures to obtain the temperature dependence of the lattice constant and
of the atomic mean-square-displacement, as well as the phonon density-of-states
and phonon-dispersion curves at finite temperature. We further tested the
transferability of the model to different atomic environments by simulating
liquid gold. Whenever possible we compared these results to experimental
values.Comment: 7 pages, 9 encapsulated Postscript figures, submitted to Physical
Review
Robust ab initio calculation of condensed matter: transparent convergence through semicardinal multiresolution analysis
We present the first wavelet-based all-electron density-functional
calculations to include gradient corrections and the first in a solid. Direct
comparison shows this approach to be unique in providing systematic
``transparent'' convergence, convergence with a priori prediction of errors, to
beyond chemical (millihartree) accuracy. The method is ideal for exploration of
materials under novel conditions where there is little experience with how
traditional methods perform and for the development and use of chemically
accurate density functionals, which demand reliable access to such precision.Comment: 4 pages, 3 figures, 4 tables. Submitted to Phys. Rev. Lett. (updated
to include GGA
Structural and superconducting properties of MgBBe
We prepared MgBBe (, 0.2, 0.3, 0.4, and 0.6) samples where
B is substituted with Be. MgB structure is maintained up to .
In-plane and inter-plane lattice constants were found to decrease and increase,
respectively. Superconducting transition temperature decreases with
. We found that the decrease is correlated with in-plane contraction
but is insensitive to carrier doping, which is consistent with other
substitution studies such as MgAlB and MgBC.
Implication of this work is discussed in terms of the 2D nature of -band.Comment: 3 pages,4 figures, to be published in Phys. Rev.
The MAP-HAND : psychometric properties and differences in activity performance between patients with carpometacarpal osteoarthritis and rheumatoid arthritis
Objective: To assess construct validity (Rasch analyses) of the Measure of Activity Performance of the Hand (MAP-Hand) in people with carpometacarpal osteoarthritis (CMC1 OA), and to explore differences in activity performance between people with CMC1 OA and those with rheumatoid arthritis.
Design: Cross-sectional study.
Subjects: A total of 180 people with CMC1 OA referred for surgical consultation were recruited from rheumatology clinics in Norway, and 340 people with rheumatoid arthritis were recruited from outpatient rheumatology clinics in the UK.
Methods: The MAP-Hand consists of 18 predefined items scored on a 4-point scale from 1 (no difficulty) to 4 (unable to do), from which a mean score is calculated. Construct validity was assessed using Rasch analyses. Differences between the 2 groups were assessed using an independent sample t-test at the group level and differential item functioning (condition
as grouping variable) at the item level.
Results: Some mis-targeting of data and clusters of dependency were found, but the MAP-Hand scores showed an overall fit to the model. No between group difference in total mean MAP-Hand score was found, but there were significant differences between the 2 groups on item levels.
Conclusion: The MAP-Hand showed satisfactory construct validity and could differentiate between
people with CMC1 OA and those with rheumatoid arthritis on item levels
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