Forces and conductances in a single-molecule bipyridine junction

Inspired by recent measurements of forces and conductances of bipyridine nano-junctions, we have performed density functional theory calculations of structure and electron transport in a bipyridine molecule attached between gold electrodes for seven different contact geometries. The calculations show that both the bonding force and the conductance are sensitive to the surface structure, and that both properties are in good agreement with experiment for contact geometries characterized by intermediate coordination of the metal atoms corresponding to a stepped surface. The conductance is mediated by the lowest unoccupied molecular orbital, which can be illustrated by a quantitative comparison with a one-level model. Implications for the interpretation of the experimentally determined force and conductance distributions are discussed

Triton calculations with π\pi and ρ\rho exchange three-nucleon forces

The Faddeev equations are solved in momentum space for the trinucleon bound state with the new Tucson-Melbourne $\pi$ and $\rho$ exchange three-nucleon potentials. The three-nucleon potentials are combined with a variety of realistic two-nucleon potentials. The dependence of the triton binding energy on the $\pi NN$ cut-off parameter in the three-nucleon potentials is studied and found to be reduced compared to the case with pure $\pi$ exchange. The $\rho$ exchange parts of the three-nucleon potential yield an overall repulsive effect. When the recommended parameters are employed, the calculated triton binding energy turns out to be very close to its experimental value. Expectation values of various components of the three-nucleon potential are given to illustrate their significance for binding.Comment: 17 pages Revtex 3.0, 4 figures. Accepted for publication in Phys. Rev.

A Three-Dimensional Treatment of the Three-Nucleon Bound State

Recently a formalism for a direct treatment of the Faddeev equation for the three-nucleon bound state in three dimensions has been proposed. It relies on an operator representation of the Faddeev component in the momentum space and leads to a finite set of coupled equations for scalar functions which depend only on three variables. In this paper we provide further elements of this formalism and show the first numerical results for chiral NNLO nuclear forces.Comment: 25 pages, 7 figures (34 eps files

Microstructural white matter alterations in the corpus callosum of girls with conduct disorder

Objective Diffusion tensor imaging (DTI) studies in adolescent conduct disorder (CD) have demonstrated white matter alterations of tracts connecting functionally distinct fronto-limbic regions, but only in boys or mixed-gender samples. So far, no study has investigated white matter integrity in girls with CD on a whole-brain level. Therefore, our aim was to investigate white matter alterations in adolescent girls with CD. Method We collected high-resolution DTI data from 24 girls with CD and 20 typically developing control girls using a 3T magnetic resonance imaging system. Fractional anisotropy (FA) and mean diffusivity (MD) were analyzed for whole-brain as well as a priori−defined regions of interest, while controlling for age and intelligence, using a voxel-based analysis and an age-appropriate customized template. Results Whole-brain findings revealed white matter alterations (i.e., increased FA) in girls with CD bilaterally within the body of the corpus callosum, expanding toward the right cingulum and left corona radiata. The FA and MD results in a priori−defined regions of interest were more widespread and included changes in the cingulum, corona radiata, fornix, and uncinate fasciculus. These results were not driven by age, intelligence, or attention-deficit/hyperactivity disorder comorbidity. Conclusion This report provides the first evidence of white matter alterations in female adolescents with CD as indicated through white matter reductions in callosal tracts. This finding enhances current knowledge about the neuropathological basis of female CD. An increased understanding of gender-specific neuronal characteristics in CD may influence diagnosis, early detection, and successful intervention strategies

Thermoelectric Properties of Intermetallic Semiconducting RuIn3 and Metallic IrIn3

Low temperature (<400 K) thermoelectric properties of semiconducting RuIn3 and metallic IrIn3 are reported. RuIn3 is a narrow band gap semiconductor with a large n-type Seebeck coefficient at room temperature (S(290K)~400 {\mu}V/K), but the thermoelectric Figure of merit (ZT(290K) = 0.007) is small because of high electrical resistivity and thermal conductivity ({\kappa}(290 K) ~ 2.0 W/m K). IrIn3 is a metal with low thermopower at room temperature (S(290K)~20 {\mu}V/K) . Iridium substitution on the ruthenium site has a dramatic effect on transport properties, which leads to a large improvement in the power factor and corresponding Figure of merit (ZT(380 K) = 0.053), improving the efficiency of the material by an over of magnitude.Comment: Submitted to JA

Impacts of Land Abandonment on Vegetation: Successional Pathways in European Habitats

Changes in traditional agricultural systems in Europe in recent decades have led to widespread abandonment and colonization of various habitats by shrubs and trees. We combined several vegetation databases to test whether patterns of changes in plant diversity after land abandonment in different habitats followed similar pathways. The impacts of land abandonment and subsequent woody colonization on vegetation composition and plant traits were studied in five semi-natural open habitats and two arable habitats in six regions of Europe. For each habitat, vegetation surveys were carried out in different stages of succession using either permanent or non-permanent plots. Consecutive stages of succession were defined on a physiognomic basis from initial open stages to late woody stages. Changes in vegetation composition, species richness, numbers of species on Red Lists, plant strategy types, Ellenberg indicator values of the vegetation, Grime CSR strategy types and seven ecological traits were assessed for each stage of the successional pathway. Abandonment of agro-pastoral land-use and subsequent woody colonization were associated with changes in floristic composition. Plant richness varied according to the different habitats and stages of succession, but semi-natural habitats differed from arable fields in several ecological traits and vegetation responses. Nevertheless, succession occurred along broadly predictable pathways. Vegetation in abandoned arable fields was characterized by a decreasing importance of R-strategists, annuals, seed plants with overwintering green leaves, insect-pollinated plants with hemi-rosette morphology and plants thriving in nutrient-rich conditions, but an increase in species considered as endangered according to the Red Lists. Conversely, changes in plant traits with succession within the initially-open semi-natural habitats showed an increase in plants thriving in nutrient-rich conditions, stress-tolerant plants and plants with sexual and vegetative reproduction, but a sharp decrease in protected species. In conclusion, our study showed a set of similarities in responses of the vegetation in plant traits after land abandonment, but we also highlighted differences between arable fields and semi-natural habitats, emphasizing the importance of land-use legacy

Different Methods for the Two-Nucleon T-Matrix in the Operator Form

We compare three methods to calculate the nucleon-nucleon t-matrix based on the three-dimensional formulation of J. Golak et al., Phys. Rev. C 81, 034006, (2010). In the first place we solve a system of complex linear inhomogeneous equations directly for the t-matrix. Our second method is based on iterations and a variant of the Lanczos algorithm. In the third case we obtain the t-matrix in two steps, solving a system of real linear equations for the k-matrix expansion coefficients and then solving an on-shell equation, which connects the scalar coefficients of the k- and t-matrices. A very good agreement among the three methods is demonstrated for selected nucleon-nucleon scattering observables using a chiral next-to-next-to-leading-order neutron-proton potential. We also apply our three-dimensional framework to the demanding problem of proton-proton scattering, using a corresponding version of the nucleon-nucleon potential and supplementing it with the (screened) Coulomb force, taken also in the three-dimensional form. We show converged results for two different screening functions and find a very good agreement with other methods dealing with proton-proton scattering.Comment: 18 pages, 10 figures (54 eps files

Covariant equations for the three-body bound state

The covariant spectator (or Gross) equations for the bound state of three identical spin 1/2 particles, in which two of the three interacting particles are always on shell, are developed and reduced to a form suitable for numerical solution. The equations are first written in operator form and compared to the Bethe-Salpeter equation, then expanded into plane wave momentum states, and finally expanded into partial waves using the three-body helicity formalism first introduced by Wick. In order to solve the equations, the two-body scattering amplitudes must be boosted from the overall three-body rest frame to their individual two-body rest frames, and all effects which arise from these boosts, including the Wigner rotations and rho-spin decomposition of the off-shell particle, are treated exactly. In their final form, the equations reduce to a coupled set of Faddeev-like double integral equations with additional channels arising from the negative rho-spin states of the off-shell particle.Comment: 57 pages, RevTeX, 6 figures, uses epsf.st