257 research outputs found
Analysis of Clean Transition Metal Surfaces by Core Level Spectroscopy
The shifts in the binding energy of core electrons detected by high resolution X-ray photoelectron spectroscopy are a very sensitive probe of the chemical bonding of the excited atom. Since the surface atoms have their geometrical environment perturbed, their core levels are shifted from their bulk positions. A very large number of experiments have been performed on the 4f core level positions of tantalum and tungsten for various orientations of the surface plane. Systematic trends have been put forward and explained by theoretical models. Furthermore, the analysis of the angular variation of the core level line intensities gives structural information when compared with theoretical calculations. In the case of W(100) a single scattering theory is sufficient to reproduce experimental data. Finally we show that, in some particular cases, the core level lineshapes may differ strongly from a Doniach Sunjic model. The temperature dependence of their widths due to core hole-phonon coupling can be reproduced within the independent boson theory
Orbital contribution to the magnetic properties of iron as a function of dimensionality
The orbital contribution to the magnetic properties of Fe in systems of
decreasing dimensionality (bulk, surfaces, wire and free clusters) is
investigated using a tight-binding hamiltonian in an and atomic
orbital basis set including spin-orbit coupling and intra-atomic electronic
interactions in the full Hartree-Fock (HF) scheme, i.e., involving all the
matrix elements of the Coulomb interaction with their exact orbital dependence.
Spin and orbital magnetic moments and the magnetocrystalline anisotropy energy
(MAE) are calculated for several orientations of the magnetization. The results
are systematically compared with those of simplified hamiltonians which give
results close to those obtained from the local spin density approximation. The
full HF decoupling leads to much larger orbital moments and MAE which can reach
values as large as 1 and several tens of meV, respectively, in the
monatomic wire at the equilibrium distance. The reliability of the results
obtained by adding the so-called Orbital Polarization Ansatz (OPA) to the
simplified hamiltonians is also discussed. It is found that when the spin
magnetization is saturated the OPA results for the orbital moment are in
qualitative agreement with those of the full HF model. However there are large
discrepancies for the MAE, especially in clusters. Thus the full HF scheme must
be used to investigate the orbital magnetism and MAE of low dimensional
systems
Diffusion rates of Cu adatoms on Cu(111) in the presence of an adisland nucleated at FCC or HCP sites
The surface diffusion of Cu adatoms in the presence of an adisland at FCC or
HCP sites on Cu(111) is studied using the EAM potential derived by Mishin {\it
et al.} [Phys. Rev. B {\bf 63} 224106 (2001)]. The diffusion rates along
straight (with close-packed edges) steps with (100) and (111)-type microfacets
(resp. step A and step B) are first investigated using the transition state
theory in the harmonic approximation. It is found that the classical limit
beyond which the diffusion rates follow an Arrhenius law is reached above the
Debye temperature. The Vineyard attempt frequencies and the (static) energy
barriers are reported. Then a comparison is made with the results of more
realistic classical molecular dynamic simulations which also exhibit an
Arrhenius-like behavior. It is concluded that the corresponding energy barriers
are completely consistent with the static ones within the statistical errors
and that the diffusion barrier along step B is significantly larger than along
step A. In contrast the prefactors are very different from the Vineyard
frequencies. They increase with the static energy barrier in agreement with the
Meyer-Neldel compensation rule and this increase is well approximated by the
law proposed by Boisvert {\it et al.} [Phys. Rev. Lett. {\bf 75} 469 (1995)].
As a consequence, the remaining part of this work is devoted to the
determination of static energy barriers for a large number of diffusion events
that can occur in the presence of an adisland. In particular, it is found that
the corner crossing diffusion process for triangular adislands is markedly
different for the two types of borders (A or B). From this set of results the
diffusion rates of the most important atomic displacements can be predicted and
used as input in Kinetic Monte-Carlo simulations
Orbital contribution to the magnetic properties of nanowires: Is the orbital polarization ansatz justified?
We show that considerable orbital magnetic moments and magneto-crystalline
anisotropy energies are obtained for a Fe monatomic wire described in a
tight-binding method with intra-atomic electronic interactions treated in a
full Hartree Fock (HF) decoupling scheme. Even-though the use of the orbital
polarization ansatz with simplified Hamiltonians leads to fairly good results
when the spin magnetization is saturated this is not the case of unsaturated
systems. We conclude that the full HF scheme is necessary to investigate low
dimensional systems
Underreporting of meningococcal disease incidence in the Netherlands: results from a capture-recapture analysis based on three registration sources with correction for false positive diagnoses.
In order to come to a reliable evaluation of the effectiveness of the chosen vaccination policy regarding meningococcal disease, the completeness of registrations on meningococcal disease in the Netherlands was estimated with the capture-recapture method. Data over 1993-1998 were collected from (A) mandatory notifications (n = 2926); (B) hospital registration (n = 3968); (C) laboratory surveillance (n = 3484). As the standard capture-recapture method does not take into account false positive diagnoses, we developed a model to adjust for the lack of specificity of our sources. We estimated that 1363 cases were not registered in any of the three sources in the period of study. The completeness of the three sources was therefore estimated at 49% for source A, 67% for source B and 58% for source C. After adjustment for false positive diagnoses, the completeness of source A, B, and C was estimated as 52%, 70% and 62%, respectively. The capture-recapture methods offer an attractive approach to estimate the completeness of surveillance sources and hence contribute to a more accurate estimate of the disease burden under study. However, the method does not account for higher-order interactions or presence of false positive diagnoses. Being aware of these limitations, the capture-recapture method still elucidates the (in)completeness of sources and gives a rough estimate of this (in)completeness. This makes a more accurate monitoring of disease incidence possible and hence attributes to a more reliable foundation for the design and evaluation of health interventions such as vaccination programs
Widespread transfer of resistance genes between bacterial species in an intensive care unit: implications for hospital epidemiology
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Genetic and phenotype analysis of Borrelia valaisiana sp.nov. (Borrelia genomic groups VS116 and M19)
To clarify the taxonomic status of two recently described Borrelia genomic groups, groups VS116 and M19, three group VS116 strains and eight group M19 strains isolated from Ixodes ricinus ticks in Switzerland, The Netherlands, and the United Kingdom were characterized. PCR-restriction fragment length polymorphism (RFLP) analysis of the 5S-23S intergenic spacer amplicon, rRNA gene restriction analysis, 16S rRNA gene sequence analysis, randomly amplified polymorphic DNA (RAPD) fingerprinting, sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE), and immunoblotting with monoclonal antibodies were used for genetic and phenotypic analysis. The PCR-RFLP and RAPD patterns of three group VS116 strains and eight group M19 strains were identical but differed from those of Borrelia burgdorferi sensu stricto, Borrelia garinii, Borrelia afzelii, and Borrelia japonica. DNAs from all group VS116 and M19 strains yielded three fragments (6.9, 3.2, and 1.4 kb) and four fragments (2.1, 1.2, 0.8, and 0.6 kb) after digestion with EcoRV and HindIII, respectively, hybridizing with an Escherichia coli 16S + 23S cDNA probe. The SDS-PAGE protein profiles of group VS116 and M19 strains were heterogeneous. Phylogenetic analysis of the partial 16S rRNA gene sequences showed that group VS116 and M19 spirochetes were members of a Borrelia species distinct from previously characterized members of the genus Borrelia. Based on our present study and data from previous DNA-DNA hybridizations, a new Borrelia species, Borrelia valaisiana sp.nov., in the B. burgdorferi complex, is proposed. Strain VS116 is the type strain of this new specie
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