First-principles extrapolation method for accurate CO adsorption energies on metal surfaces

We show that a simple first-principles correction based on the difference between the singlet-triplet CO excitation energy values obtained by DFT and high-level quantum chemistry methods yields accurate CO adsorption properties on a variety of metal surfaces. We demonstrate a linear relationship between the CO adsorption energy and the CO singlet-triplet splitting, similar to the linear dependence of CO adsorption energy on the energy of the CO 2$\pi$* orbital found recently {[Kresse {\em et al.}, Physical Review B {\bf 68}, 073401 (2003)]}. Converged DFT calculations underestimate the CO singlet-triplet excitation energy $\Delta E_{\rm S-T}$, whereas coupled-cluster and CI calculations reproduce the experimental $\Delta E_{\rm S-T}$. The dependence of $E_{\rm chem}$ on $\Delta E_{\rm S-T}$ is used to extrapolate $E_{\rm chem}$ for the top, bridge and hollow sites for the (100) and (111) surfaces of Pt, Rh, Pd and Cu to the values that correspond to the coupled-cluster and CI $\Delta E_{\rm S-T}$ value. The correction reproduces experimental adsorption site preference for all cases and obtains $E_{\rm chem}$ in excellent agreement with experimental results.Comment: Table sent as table1.eps. 3 figure

Interrelações entre minerais no solo, plantas forrageiras e tecido animal no norte de Mato Grosso 4. Zinco, magnésio, sódio e potássio

An experiment was conducted with samples from six farms in northearn Mato Grosso, Brazil, to study the interrelationships among levels of minerals in soil, forage, and animal tissues during the wet and dry seasons of the year. Soil extractable Zn levels were low in three out of six farms. Forage Zn levels were defficient in five farms. Levels of Zn in the liver were defficient in all six farms, being much lower (68 ppm) during the wet season than during the dry season (113 ppm). Magnesium levels in soil were low in one farm and adequated in five. Forage and animal tissue Mg levels were adequated in all six farms. Soil extractable sodium was normal and the salinity in all six farms was considered negligible. Forage sodium was highly defficient, being able to meet only between 14 to 30% of the animal requirements. Soil potassium levels were low in two out of six farms, but forage levels were adequate in all six farms to meet the requirement of grazing beef cattle.Levantamento das deficiências minerais de seis fazendas localizadas ao norte do Estado de Mato Grosso, tendo sido amostrados os solos, plantas forrageiras e tecido animal, nas estações seca e chuvosa. Foram constatadas deficiências de Zn no solo em três das seis fazendas estudadas. Cinco das seis fazendas apresentaram deficiência de zinco nas forrageiras. Os níveis de Zn no fígado dos animais foram deficientes em todas as seis fazendas, mas sendo muito mais deficientes ainda no período chuvoso (68 ppm) do que no período seco, (113 ppm). Os níveis de Mg nos solos foram mais baixos em apenas uma fazenda. Nas forrageiras e no tecido dos animais amostrados, os níveis de Mg foram normais. Os níveis de Na nos solos foram considerados normais, e a salinidade nas regiões estudadas foi considerada insignificante. Em todas as fazendas, as forrageiras mostraram-se altamente deficientes em Na, satisfazendo apenas entre 14 a 30% das exigências nutricionais dos bovinos. Os níveis de K nos solos mostraram-se deficientes em duas das seis fazendas estudadas. As forrageiras apresentaram níveis médios adequados às exigências nutricionais dos bovinos em todas as fazendas

Block bond-order potential as a convergent moments-based method

The theory of a novel bond-order potential, which is based on the block Lanczos algorithm, is presented within an orthogonal tight-binding representation. The block scheme handles automatically the very different character of sigma and pi bonds by introducing block elements, which produces rapid convergence of the energies and forces within insulators, semiconductors, metals, and molecules. The method gives the first convergent results for vacancies in semiconductors using a moments-based method with a low number of moments. Our use of the Lanczos basis simplifies the calculations of the band energy and forces, which allows the application of the method to the molecular dynamics simulations of large systems. As an illustration of this convergent O(N) method we apply the block bond-order potential to the large scale simulation of the deformation of a carbon nanotube.Comment: revtex, 43 pages, 11 figures, submitted to Phys. Rev.

Impurity (Fe, Cl, and P)-induced grain boundary and secondary phases in commercially pure titanium (CP-Ti)

A detailed transmission electron microscopy (TEM) study has been made of the microstructures of two as-sintered CP-Ti materials. We show that iron content at the impurity level of 1280 ppm, less than the limit (2000 ppm) for CP-Ti ASTM Grade 1, is sufficient to lead to the formation of a grain boundary (GB) β-Ti phase in the as-sintered microstructure due to segregation. The Fe-stabilized GB β-Ti phase contains ∼7 at. pct Fe and ∼1.5 at. pct Cl. In addition, nano-precipitates of ω-Ti exist in the Fe-stabilized GB β-Ti phase. A phosphorus (P)-enriched Ti-P-based phase was also identified, which has a tetragonal crystal structure with lattice parameters of (a = b = 8.0 ± 0.2 Å and c = 2.7 ± 0.2 Å) and is new to the existing database for Ti-P-enriched phases. As-sintered CP-Ti materials are thus not necessarily a single α-Ti phase material. These impurity-induced phases may exert potential impacts on the properties of sintered CP-Ti

Shadowing in Inelastic Scattering of Muons on Carbon, Calcium and Lead at Low XBj

Nuclear shadowing is observed in the per-nucleon cross-sections of positive muons on carbon, calcium and lead as compared to deuterium. The data were taken by Fermilab experiment E665 using inelastically scattered muons of mean incident momentum 470 GeV/c. Cross-section ratios are presented in the kinematic region 0.0001 < XBj <0.56 and 0.1 < Q**2 < 80 GeVc. The data are consistent with no significant nu or Q**2 dependence at fixed XBj. As XBj decreases, the size of the shadowing effect, as well as its A dependence, are found to approach the corresponding measurements in photoproduction.Comment: 22 pages, incl. 6 figures, to be published in Z. Phys.

Observation of the decay \psip\rar\kstark

Using 14 million $\psi(2S)$ events collected with the BESII detector, branching fractions of \psip\rar\kstarkpm and \kstarknn are determined to be: \calB(\psip\rar\kstarkpm)=(2.9^{+1.3}_{-1.7}\pm0.4)\times 10^{-5} and \calB(\psip\rar\kstarknn)=(13.3^{+2.4}_{-2.7}\pm1.9)\times 10^{-5}. The results confirm the violation of the "12%" rule for these two decay channels with higher precision. A large isospin violation between the charged and neutral modes is observed.Comment: 5 pages, 3 figure

Investigating Gamma-Ray Lines from Dark Matter with Future Observatories

We study the prospects for studying line features in gamma-ray spectra with upcoming gamma-ray experiments, such as HESS-II, the Cherenkov Telescope Array (CTA), and the GAMMA-400 satellite. As an example we use the narrow feature at 130 GeV seen in public data from the Fermi-LAT satellite. We found that all three experiments should be able to confidently confirm or rule out the presence of this 130 GeV feature. If it is real, it should be confirmed with a confidence level higher than 5 sigma. Assuming it to be a spectral signature of dark matter origin, GAMMA-400, thanks to a projected energy resolution of about 1.5% at 100 GeV, should also be able to resolve both the \gamma\gamma-line and a corresponding Z\gamma- or H\gamma-feature, if the corresponding branching ratio is comparable to that into two photons. It will also allow to distinguish between a gamma-ray line and the similar feature resulting from internal bremsstrahlung photons.Comment: 12 pages, 6 figures, 1 tabl