Diffusion of Hydrogen in Pd Assisted by Inelastic Ballistic Hot Electrons

Sykes {\it et al.} [Proc. Natl. Acad. Sci. {\bf 102}, 17907 (2005)] have reported how electrons injected from a scanning tunneling microscope modify the diffusion rates of H buried beneath Pd(111). A key point in that experiment is the symmetry between positive and negative voltages for H extraction, which is difficult to explain in view of the large asymmetry in Pd between the electron and hole densities of states. Combining concepts from the theory of ballistic electron microscopy and electron-phonon scattering we show that H diffusion is driven by the $s$-band electrons only, which explains the observed symmetry.Comment: 5 pages and 4 figure

Diffusion of hydrogen interstitials in the near-surface region of Pd(111) under the influence of surface coverage and external static electric fields

Past scanning tunneling microscopy (STM) experiments of H manipulation on Pd(111), at low temperature, have shown that it is possible to induce diffusion of surface species as well as of those deeply buried under the surface. Several questions remain open regarding the role of subsurface site occupancies. In the present work, the interaction potential of H atoms with Pd(111) under various H coverage conditions is determined by means of density functional theory calculations in order to provide an answer to two of these questions: (i) whether subsurface sites are the final locations for the H impurities that attempt to emerge from bulk regions, and (ii) whether penetration of the surface is a competing route of on-surface diffusion during depletion of surface H on densely covered Pd(111). We find that a high H coverage has the effect of blocking resurfacing of H atoms travelling from below, which would otherwise reach the surface fcc sites, but it hardly alters deeper diffusion energy barriers. Penetration is unlikely and restricted to high occupancies of hcp hollows. In agreement with experiments, the Pd lattice expands vertically as a consequence of H atoms being blocked at subsurface sites, and surface H enhances this expansion. STM tip effects are included in the calculations self-consistently as an external static electric field. The main contribution to the induced surface electric dipoles originates from the Pd substrate polarisability. We find that the electric field has a non- negligible effect on the H-Pd potential in the vicinity of the topmost Pd atomic layer, yet typical STM intensities of 1-2 VÅ−1 are insufficient to invert the stabilities of the surface and subsurface equilibrium sites

Surface stress of Ni adlayers on W(110): the critical role of the surface atomic structure

Puzzling trends in surface stress were reported experimentally for Ni/W(110) as a function of Ni coverage. In order to explain this behavior, we have performed a density-functional-theory study of the surface stress and atomic structure of the pseudomorphic and of several different possible 1x7 configurations for this system. For the 1x7 phase, we predict a different, more regular atomic structure than previously proposed based on surface x-ray diffraction. At the same time, we reproduce the unexpected experimental change of surface stress between the pseudomorphic and 1x7 configuration along the crystallographic surface direction which does not undergo density changes. We show that the observed behavior in the surface stress is dominated by the effect of a change in Ni adsorption/coordination sites on the W(110) surface.Comment: 14 pages, 3 figures Published in J. Phys.: Condens. Matter 24 (2012) 13500

Tuning the carrier injection barrier of hybrid metal–organic interfaces on rare earth-gold surface compounds

Magnetic hybrid metal-organic interfaces possess a great potential in areas such as organic spintronics and quantum information processing. However, tuning their carrier injection barriers on-demand is fundamental for the implementation in technological devices. We have prepared hybrid metal-organic interfaces by the adsorption of copper phthalocyanine CuPc on REAu2 surfaces (RE = Gd, Ho and Yb) and studied their growth, electrostatics and electronic structure. CuPc exhibits a long-range commensurability and a vacuum level pinning of the molecular energy levels. We observe a significant effect of the RE valence of the substrate on the carrier injection barrier of the hybrid metal-organic interface. CuPc adsorbed on trivalent RE-based surfaces (HoAu2 and GdAu2) exhibits molecular level energies that may allow injection carriers significantly closer to an ambipolar injection behavior than in the divalent case (YbAu2)

Nanoscale electrical characterization of arrowhead defects in GalnP thin films grown on Ge

In this work the authors present an electrical characterization of the so called arrowhead defects (ADs) in GaInP thin films grown on Ge(100) substrates misoriented by 6° toward (111). The samples have been evaluated by means of conductive atomic force microscopy (C-AFM) and Kelvin probe force microscopy (KPFM). It is shown that the ADs have terminating planes which are composed from two alternating subplanes inclined 12° (close to {105} plane) and 6° (close to {109}) with respect to the (100) plane. The terminating planes of the arrowhead defects possess higher conductivity compared to their surrounding. The terminating planes differ also in their electrical behavior from each other, demonstrating different values of conductivity (C-AFM) and bucking voltages (KPFM). The difference in current densities between two terminating planes was found to be ∼ 170±35 μA/m2 at −3 V, and the difference in the bucking voltages was ∼ 70 mV at 5 V of the electrical excitation signal in the lift mode. It is suggested that the distinctive electrical behavior of the ADs is caused by an ordering effect which leads in this case to the degraded electrical properties of the ADs

ARXPS analysis of a GaAs/GaInP heterointerface with application in III-V multijunction solar cells

In this contribution, angle-resolved X-ray photoelectron spectroscopy is used to explore the extension and nature of a GaAs/GaInP heterointerface. This bilayer structure constitutes a very common interface in a multilayered III-V solar cell. Our results show a wide indium penetration into the GaAs layer, while phosphorous diffusion is much less important. The physico-chemical nature of such interface and its depth could deleteriously impact the solar cell performance. Our results probe the formation of spurious phases which may profoundly affect the interface behavior

A functional variant in the stearoyl-CoA desaturase (SCD) gene promoter affects gene expression in ovine muscle

The nutritional quality of lambs may be improved with increased stearoyl-CoA desaturase (SCD) gene expression, which increases the desaturation of stearic acid to oleic acid. The aim of this study was to evaluate the effect of the rs412429481 (FJ513370: g.31C > A) SNP located at the SCD gene on the functionality of the gene in lambs reared under different production systems. The effect of the rs412429481 SNP on gene expression in Rasa Aragonesa male lambs slaughtered at 22–24 kg was studied in two experiments. In Experiment 1 (n = 44), the semitendinosus muscle of lambs grazing alfalfa (ALF) or fed concentrates indoors (IND) was analysed; in Experiment 2 (n = 48), the semitendinosus and longissimus thoracis muscles of lambs that received supplementation with dl-a-tocopheryl acetate for different finishing periods were used. In Experiment 1, the effect of the rs412429481 SNP on the expression of the SCD gene in the semitendinosus muscle depended on the feeding group (P < 0.001), as it had no effect in ALF lambs, but CA lambs had greater SCD expression than CC lambs under the IND conditions. Moreover, ALF lambs showed lower levels of SCD gene expression than IND lambs (P < 0.05). In Experiment 2, gene expression was affected by the rs412429481 SNP in both muscles. Animals carrying the C- allele showed a lower expression rate than animals carrying the A- allele. These different expression levels were not associated with changes in the DNA methylation pattern or by the binding of specific nuclear proteins. Finally, we confirmed these results by luciferase assays, demonstrating that the SCD promoter containing the A variant had a 23.9% higher activity than the promoter containing the C variant