Comparative study of anchoring groups for molecular electronics: structure and conductance of Au-S-Au and Au-NH(2)-Au junctions.

The electrical properties of single-molecule junctions, consisting of an organic molecule coupled to metal electrodes, are sensitive to the detailed atomic structure of the molecule-metal contact. This, in turn, is determined by the anchoring group linking the molecule to the metal. With the aim of identifying and comparing the intrinsic properties of two commonly used anchoring groups, namely thiol and amine groups, we have calculated the atomic structure and conductance traces of different Au-S-Au and Au-NH(2)-Au nanojunctions using density functional theory (DFT). Whereas NH(2) shows a strong structural selectivity towards atop-gold configurations, S shows large variability in its bonding geometries. As a result, the conductance of the Au-NH(2)-Au junction is less sensitive to the structure of the gold contacts than the Au-S-Au junction. These findings support recent experiments which show that amine-bonded molecules exhibit more well-defined conductance properties than do thiol-bonded molecules.

Benchmark density functional theory calculations for nanoscale conductance.

We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code in combination with maximally localized Wannier functions and the norm-conserving pseudopotential code SIESTA which applies an atomic orbital basis set. All calculations have been converged with respect to the supercell size and the number of k|| points in the surface plane. For all systems we find that the SIESTA transmission functions converge toward the plane-wave result as the SIESTA basis is enlarged. Overall, we find that an atomic basis with double zeta and polarization is sufficient (and in some cases, even necessary) to ensure quantitative agreement with the plane-wave calculation. We observe a systematic downshift of the SIESTA transmission functions relative to the plane-wave results. The effect diminishes as the atomic orbital basis is enlarged; however, the convergence can be rather slow.

Evidence for a single hydrogen molecule connected by an atomic chain.

Stable, single-molecule conducting-bridge configurations are typically identified from peak structures in a conductance histogram. In previous work on Pt with H2 at cryogenic temperatures it has been shown that a peak near 1G0 identifies a single-molecule Pt-H2-Pt bridge. The histogram shows an additional structure with lower conductance that has not been identified. Here, we show that it is likely due to a hydrogen decorated Pt chain in contact with the H2 molecular bridge.

Use of the range area in organic egg production systems: effect of climatic factors, flock size, age and artificial cover.

(1) To evaluate the effect of climate, flock size, age and artificial cover on the use of range area, a study was conducted in 1994 to 1998, involving 5 farms with a total of 37 flocks of layers kept in commercial, free-range, organic systems. Flocks were visited regularly during the production period to record the number and distribution of hens on the range. (2) On average 9% of the flock used the range area, but with large variations both within and between flocks, and this was partly influenced by climatic factors. Range use was affected by temperature, wind, precipitation, season and age, and there was a tendency for reduced numbers of hens on the range with the time of day and increasing flock size. (3) Eight flocks (including houses and range areas) were divided into 8 paired units, and the range area of one unit in each of the flocks was provided with artificial cover. There were more hens on the range when artificial cover was present and the presence of cover attracted more hens away from the area immediately outside the hen house.