Comment on "Density Functional Simulation of a Breaking Nanowire"

In a recent Letter, Nakamura et al. [Phys. Rev. Lett. 82, 1538 (1999)] described first principles calculations for a breaking Na nanocontact. Their system consists of a periodic one-dimensional array of supercells, each of which contains 39 Na atoms, originally forming a straight, crystalline wire with a length of 6 atoms. The system is elongated by increasing the length of the unit cell. At each step, the atomic configuration is relaxed to a new local equilibrium, and the tensile force is evaluated from the change of the total energy with elongation. Aside from a discontinuity of the force occuring at the transition from a crytalline to an amorphous configuration during the early stages of elongation, they were unable to identify any simple correlations between the force and the number of electronic modes transmitted through the contact. An important question is whether their model is realistic, i.e., whether it can be compared to experimental results obtained for a single nanocontact between two macroscopic pieces of metal. In this Comment, we demonstrate that with such a small unit cell, the interference effects between neighboring contacts are of the same size as the force oscillations in a single nanocontact.Comment: 1 pag

Correlated charge polarization in a chain of coupled quantum dots

Coherent charge transfer in a linear array of tunnel-coupled quantum dots, electrostatically coupled to external gates, is investigated using the Bethe ansatz for a symmetrically biased Hubbard chain. Charge polarization in this correlated system is shown to proceed via two distinct processes: formation of bound states in the metallic phase, and charge transfer processes corresponding to a superposition of antibound states at opposite ends of the chain in the Mott-insulating phase. The polarizability in the insulating phase of the chain exhibits a universal scaling behavior, while the polarization charge in the metallic phase of the model is shown to be quantized in units of $e/2$.Comment: 9 pages, 3 figures, 1 tabl

Many-body theory of electronic transport in single-molecule heterojunctions

A many-body theory of molecular junction transport based on nonequilibrium Green's functions is developed, which treats coherent quantum effects and Coulomb interactions on an equal footing. The central quantity of the many-body theory is the Coulomb self-energy matrix $\Sigma_{\rm C}$ of the junction. $\Sigma_{\rm C}$ is evaluated exactly in the sequential tunneling limit, and the correction due to finite tunneling width is evaluated self-consistently using a conserving approximation based on diagrammatic perturbation theory on the Keldysh contour. Our approach reproduces the key features of both the Coulomb blockade and coherent transport regimes simultaneously in a single unified transport theory. As a first application of our theory, we have calculated the thermoelectric power and differential conductance spectrum of a benzenedithiol-gold junction using a semi-empirical $\pi$-electron Hamiltonian that accurately describes the full spectrum of electronic excitations of the molecule up to 8--10eV.Comment: 13 pages, 7 figure

An Outbreak of Salmonella typhimurium at a teaching hospital

An outbreak of Salmonella typhimurium infection in December 1996 affected 52 patients, relatives, and staff of a large teaching hospital in southeast Queensland. Assorted sandwiches were identified as the vehicle of transmission. This article describes the outbreak investigation and demonstrates the importance of food hygiene and timely public health interventions

Universality in metallic nanocohesion: a quantum chaos approach

Convergent semiclassical trace formulae for the density of states and cohesive force of a narrow constriction in an electron gas, whose classical motion is either chaotic or integrable, are derived. It is shown that mode quantization in a metallic point contact or nanowire leads to universal oscillations in its cohesive force: the amplitude of the oscillations depends only on a dimensionless quantum parameter describing the crossover from chaotic to integrable motion, and is of order 1 nano-Newton, in agreement with recent experiments. Interestingly, quantum tunneling is shown to be described quantitatively in terms of the instability of the classical periodic orbits.Comment: corrects spelling of one author name on abstract page (paper is unchanged

Coherent Resonant Tunneling Through an Artificial Molecule

Coherent resonant tunneling through an artificial molecule of quantum dots in an inhomogeneous magnetic field is investigated using an extended Hubbard model. Both the multiterminal conductance of an array of quantum dots and the persistent current of a quantum dot molecule embedded in an Aharanov-Bohm ring are calculated. The conductance and persistent current are calculated analytically for the case of a double quantum dot and numerically for larger arrays using a multi-terminal Breit-Wigner type formula, which allows for the explicit inclusion of inelastic processes. Cotunneling corrections to the persistent current are also investigated, and it is shown that the sign of the persistent current on resonance may be used to determine the spin quantum numbers of the ground state and low-lying excited states of an artificial molecule. An inhomogeneous magnetic field is found to strongly suppress transport due to pinning of the spin-density-wave ground state of the system, and giant magnetoresistance is predicted to result from the ferromagnetic transition induced by a uniform external magnetic field.Comment: 23 pages, 12 figure

Stability and Symmetry Breaking in Metal Nanowires

A general linear stability analysis of simple metal nanowires is presented using a continuum approach which correctly accounts for material-specific surface properties and electronic quantum-size effects. The competition between surface tension and electron-shell effects leads to a complex landscape of stable structures as a function of diameter, cross section, and temperature. By considering arbitrary symmetry-breaking deformations, it is shown that the cylinder is the only generically stable structure. Nevertheless, a plethora of structures with broken axial symmetry is found at low conductance values, including wires with quadrupolar, hexapolar and octupolar cross sections. These non-integrable shapes are compared to previous results on elliptical cross sections, and their material-dependent relative stability is discussed.Comment: 12 pages, 4 figure

Transport Properties of One-Dimensional Hubbard Models

We present results for the zero and finite temperature Drude weight D(T) and for the Meissner fraction of the attractive and the repulsive Hubbard model, as well as for the model with next nearest neighbor repulsion. They are based on Quantum Monte Carlo studies and on the Bethe ansatz. We show that the Drude weight is well defined as an extrapolation on the imaginary frequency axis, even for finite temperature. The temperature, filling, and system size dependence of D is obtained. We find counterexamples to a conjectured connection of dissipationless transport and integrability of lattice models.Comment: 10 pages, 14 figures. Published versio

Continuous-culture fermentation as a tool for forage evaluation

Ruminal degradation of organic matter and protein in alfalfa and prairie hay were evaluated in vivo, using cannulated cows, and in vitro, using a continuous-culture fermenter to simulate ruminal fermentation. Estimates of organic matter degradability, microbial N flow per unit feed N input, and efficiency of microbial growth were not different (P\u3e.10) between the in vivo and in vitro systems. However, for both forages, estimates of nitrogen degradability were greater with the in vitro system. Despite the differences between in vivo and in vitro techniques for some variables, continuous-culture fermentation will allow us to compare the effects of dietary treatments on forage digestion and will aid in the formulation of supplements to meet specific nutrient requirements for cattle consuming forage-based diets