Anionic N,O-ligated Pd(II) complexes: highly active catalysts for alcohol oxidation.

There is a need to develop effective catalytic methods for alcohol oxidation. Pd(II) complexes have shown great promise as catalysts, however a comparatively small number of ligands have been reported so far. Herein we report the use of commercially available anionic N,O-ligands to produce highly active catalysts.

Fast, copper-free click chemistry: a convenient solid-phase approach to oligonucleotide conjugation

Solid-phase oligonucleotide conjugation by nitrile oxide-alkyne click cycloaddition chemistry has been successfully demonstrated; the reaction, compatible with all nucleobases, requires no metal catalyst and proceeds under physiological conditions.

Quantum efficiency in GaAs Schottky photodetectors with enhancement due to surface plasmon excitations

The overall quantum efficiency in surface plasmon (SP) enhanced Schottky barrier photodetectors is examined by considering both the external and internal yield. The external yield is considered through calculations of absorption and transmission of light in a configuration that allows reflectance minimization due to SP excitation. Following a Monte Carlo method, a procedure is presented to estimate the internal yield while taking into account the effect of elastic and inelastic scattering processes on excited carriers subsequent to photon absorption. The relative importance of internal photoemission and band-to-band contributions to the internal yield is highlighted along with the variation of the yield as a function of wavelength, metal thickness and other salient parameters of the detector. (C) 2002 Elsevier Science Ltd. All rights reserved.

The mid-infrared dielectric function of NBCO in the a-b plane from 85 K to 300 K

Results are reported on the a-b plane dielectric function (epsilon) of thin-film c-axis NdBa2Cu3O7-delta with close to optimal oxygen doping (T-c similar to 90 K) in the mid-infrared (wavelength 3.392 mum) over the temperature range 85 K to 300 K. An attenuated total reflectance technique based on the excitation of surface plasmon polaritons is used. The results show that \epsilon (r)\ decreases quasi-linearly with increasing temperature, while Ei is invariant with temperature to within experimental uncertainties. Representative values are epsilon = [epsilon (r) + i epsilon (i)] = (-12.9 +/- 0.6) + i(23.0 +/- 1.5) at T similar to 295 K and epsilon = (-15.7 +/- 0.7) + i(23.5 +/- 1.1) at T similar to 90 K. The raw data an interpreted in terms of the generalized Drude model which gives effective scattering rates (1/tau*) that increase with temperature from about 3800 cm(-1) at 90 K to about 4300 cm(-1) at 295 K. There are indications of a superlinear T-dependence in the scattering, 1/tau*: a fit to a function of the form 1/tau* = A + BTalpha gives alpha = 2.8 +/- 0.7. The effective plasma frequency, omega (p)*, with an average value of approximately 21 000 cm(-1) was independent of temperature.

Comment on “Electron transport through correlated molecules computed using the time-independent Wigner function: Two critical tests”

The many-electron-correlated scattering (MECS) approach to quantum electronic transport was investigated in the linear-response regime [I. Bâldea and H. Köppel, Phys. Rev. B 78, 115315 (2008). The authors suggest, based on numerical calculations, that the manner in which the method imposes boundary conditions is unable to reproduce the well-known phenomena of conductance quantization. We introduce an analytical model and demonstrate that conductance quantization is correctly obtained using open system boundary conditions within the MECS approach.

Nonconservative generalized current-induced forces

A recent result for the curl of forces on ions under steady-state current in atomic wires with noninteracting electrons is extended to generalized forces on classical degrees of freedom in the presence of mean-field electron-electron screening. Current is described within a generic multiterminal picture, forces within the Ehrenfest approximation, and screening within an adiabatic, but not necessarily spatially local, mean-field picture.

Large-scale density functional calculations of the surface properties of the Wigner crystal

The surface properties of the jellium model have been investigated by large supercell computations in the density functional theory-local spin-density (DFT-LSD) approach for planar slabs with up to 1000 electrons. A wide interval of densities has been explored, extending into the stability range of the Wigner crystal. Most computations have been carried out on nominally paramagnetic samples with an equal number of spin-up and spin-down electrons. The results show that within DFT-LSD spontaneous spin polarization and charge localization start nearly simultaneously at the surface for r(s) similar to 20, then, with decreasing density, they progress toward the center of the slab. Electrons are fully localized and spin polarized at r(s) = 30. At this density the charge distribution is the superposition of disjoint charge blobs, each corresponding to one electron. The distribution of blobs displays both regularities and disorder, the first being represented by well-defined planes and simple in-plane geometries, and the latter by a variety of surface defects. The surface energy, surface dipole, electric polarisability, and magnetization pattern have been determined as a function of density. All these quantities display characteristic anomalies at the density of the localization transition. The analysis of the low-frequency electric conductivity shows that in the fluid paramagnetic regime the in-plane current preferentially flows in the central region of the slab and the two spin channels are equally conducting. In the charge localized, spin-polarized regime, conductivity is primarily a surface effect, and an apparent asymmetry is observed in the two spin currents.

Spontaneous spin polarization in geometrically constricted metal nanowires

The electronic structure of thin conducting wires with a narrow geometric constriction has been determined by density-functional theory computations in the local spin density approximation. Spontaneous spin polarization arises in nominally paramagnetic wires at sufficiently low density (r(s)>= 15). Real-space spin-polarization maps show a fascinating variety of magnetic structures pinned at the constriction. The frequency-dependent conductivity is different for the spin-up and spin-down channels and significantly lower than in wires of identically vanishing spin polarization.

Modulational instability criteria for two-component Bose-Einstein condensates

The stability of colliding Bose-Einstein condensates is investigated. A set of coupled Gross-Pitaevskii equations is thus considered, and analyzed via a perturbative approach. No assumption is made on the signs ( or magnitudes) of the relevant parameters like the scattering lengths and the coupling coefficients. The formalism is therefore valid for asymmetric as well as symmetric coupled condensate wave states. A new set of explicit criteria is derived and analyzed. An extended instability region, in addition to an enhanced instability growth rate, is predicted for unstable two component bosons, as compared to the individual ( uncoupled) state.

Modelling non-adiabatic processes using correlated electron-ion dynamics

Here we survey the theory and applications of a family of methods (correlated electron-ion dynamics, or CEID) that can be applied to a diverse range of problems involving the non-adiabatic exchange of energy between electrons and nuclei. The simplest method, which is a paradigm for the others, is Ehrenfest Dynamics. This is applied to radiation damage in metals and the evolution of excited states in conjugated polymers. It is unable to reproduce the correct heating of nuclei by current carrying electrons, so we introduce a moment expansion that allows us to restore the spontaneous emission of phonons. Because of the widespread use of Non-Equilibrium Green's Functions for computing electric currents in nanoscale systems, we present a comparison of this formalism with that of CEID with open boundaries. When there is strong coupling between electrons and nuclei, the moment expansion does not converge. We thus conclude with a reworking of the CEID formalism that converges systematically and in a stable manner.

HTS Machines as Enabling Technology for All-Electric Airborne Vehicles

Environmental protection has now become paramount as evidence mounts to support the thesis of human activity-driven global warming. A global reduction of the emissions of pollutants into the atmosphere is therefore needed and new technologies have to be considered. A large part of the emissions come from transportation vehicles, including cars, trucks and airplanes, due to the nature of their combustion-based propulsion systems. Our team has been working for several years on the development of high power density superconducting motors for aircraft propulsion and fuel cell based power systems for aircraft. This paper investigates the feasibility of all-electric aircraft based on currently available technology. Electric propulsion would require the development of high power density electric propulsion motors, generators, power management and distribution systems. The requirements in terms of weight and volume of these components cannot be achieved with conventional technologies; however, the use of superconductors associated with hydrogen-based power plants makes possible the design of a reasonably light power system and would therefore enable the development of all-electric aero-vehicles. A system sizing has been performed both for actuators and for primary propulsion. Many advantages would come from electrical propulsion such as better controllability of the propulsion, higher efficiency, higher availability and less maintenance needs. Superconducting machines may very well be the enabling technology for all-electric aircraft development.