A novel procedure for fast surface structural analysis based on LEED intensity data

By evaluating LEED intensities from different diffraction beams taken only at discrete energy intervals (which may be as large as 15–20 eV) the same degree of reliability in surface structure determination can be reached as with the conventional techniques based on analysis of continuous I/V-spectra. The minimum of the corresponding R-factor can be found by a least-squares fit method, as will be exemplified with a system in which 8 structural parameters were subject to simultaneous refinement

A LEED structural analysis of the Co(100) surface

The structure of the clean Co(1010) surface has been analysed by LEED. Application of a recently developed computational scheme reveals the prevalence of the termination A in which the two topmost layers exhibit a narrow spacing of 0.62 Å, corresponding to a 12.8(±0.5)% contraction with respect to the bulk value, while the spacing between the second and third layer is slightly expanded by 0.8(±0.2)%

An efficient method for LEED crystallography

Determination of periodic surface structures from analysis of LEED intensity data is usually based on the evaluation of continuous I/V-spectra for a large number of model structures for which all the structural parameters have to be refined simultaneously until the best agreement with the experimental data, as quantified by the minimum of R-factor, is achieved. It is demonstrated that analysis based on intensity data taken only at discrete energy intervals (of up to about 20 eV) leads to no loss in accuracy if compared with the evaluation of continuous I/V-spectra. The introduction of a novel RDE-factor permits in addition to replace the “grid search” technique by a “least-squares” optimisation scheme which enables automatic search of the R-factor minimum at considerably reduced computational efforts. The strength of this technique becomes particularly evident with more complex structures as is demonstrated for Ni(110)-(2 × 1)O and other systems

MR-IMPACT: comparison of perfusion-cardiac magnetic resonance with single-photon emission computed tomography for the detection of coronary artery disease in a multicentre, multivendor, randomized trial

Aims To determine in a multicentre, multivendor trial the diagnostic performance for perfusion-cardiac magnetic resonance (perfusion-CMR) in comparison with coronary X-ray angiography (CXA) and single-photon emission computed tomography (SPECT). Methods and results Of 241 eligible patients from 18 centres, 234 were randomly dosed with 0.01, 0.025, 0.05, 0.075, or 0.1 mmol/kg Gd-DTPA-BMA (Omniscan™, GE-Healthcare) per stress (0.42 mg/kg adenosine) and rest perfusion study. Coronary artery disease (CAD) was defined as diameter stenosis ≥50% on quantitative CXA. Five CMR and eight SPECT studies (of 225 complete studies) were excluded from analyses due to inadequate quality (three blinded readers scored per modality). The comparison of CMR vs. SPECT was based on receiver operating characteristic (ROC) analysis. Perfusion-CMR at the optimal CM dose (0.1 mmol/kg) had similar performance as SPECT, if only the SPECT studies of the 42 patients with this dose were considered [area under ROC curve (AUC): 0.86 ± 0.06 vs. 0.75 ± 0.09 for SPECT, P = 0.12]; however, diagnostic performance of perfusion-CMR was better vs. the entire SPECT population (AUC: 0.67 ± 0.05, n = 212, P = 0.013). Conclusions In this multicentre, multivendor trial, ROC analyses suggest perfusion-CMR as a valuable alternative to SPECT for CAD detection showing equal performance in the head-to-head comparison. Comparing perfusion-CMR with the entire SPECT population suggests CMR superiority over SPECT, which warrants further evaluation in larger trial

Segregation and ordering at the (1×2) reconstructed Pt80Fe20(110) surface determined by low-energy electron diffraction

The surface of an ordered Pt80Fe20(110) crystal exhibits (1×2) and (1×3) reconstructions depending on the annealing treatment after ion bombardment. The (1×3) structure occurs after annealing in the range 750 to 900 K. Annealing above 1000 K leads to the (1×2) structure, which is, from the present result, unambiguously attributed to the same geometrical reconstruction as Pt(110) but with smaller relaxation amplitudes: a detailed low-energy electron-diffraction analysis concludes to a missing-row structure with row pairing in layers 2 and 4 accompanied by a buckling in layers 3 and 5. The top layer spacing is contracted by 13%, and further relaxations are detectable down to the fifth layer. The specific diffraction spots associated with the bulk chemical ordering along the dense [1¯10] rows are very weak: The I(V) analysis shows that this chemical ordering is absent in the outermost ‘‘visible’’ rows but gradually recovers over five to six layers deep. General Pt enrichment is found in the surface ‘‘visible’’ rows (in layers 1–3), but segregation and order yield a subtle redistribution of Pt and Fe atoms in deeper rows: For example, in layer 2, the visible row is Pt rich, whereas the other row (buried under layer 1) is enriched with Fe. Because of the many parameters considered, a fit procedure was applied to a large data basis to solve the structure; the results were confirmed and illustrated subsequently by a standard I(V) analysis for the most relevant parameters. The final r factors are RDE=0.36, RP=0.34, and RZJ=0.14 for two beam sets at normal and oblique incidence consisting of 26 and 21 beams, respectively

Optimization methods and their use in low-energy electron-diffraction calculations

The speed of automatic optimization procedures used in surface structure determination by low-energy electron diffraction can be greatly enhanced by the use of linear approximations in the calculation of scattering amplitudes. It is shown how linear approximations can be used in the calculation of derivatives of intensities which are required in the least-squares optimization method. The derivatives with respect to structural and nonstructural parameters are calculated applying a combination of analytic and numerical methods in connection with approximations of the sum over lattice points in the angular momentum representation. Special cases for different structural and nonstructural parameters and simplifications for special geometries are discussed. The computational effort becomes nearly independent of the number of free parameters and enables the analysis of complex surface structures

A surface science compatible epifluorescence microscope for inspection of samples under ultra high vacuum and cryogenic conditions

We modified an epi-illumination light microscope and mounted it on an ultra high vacuum chamber for investigating samples used in a surface science experiment. For easy access and bake out, all optical components are placed outside the vacuum and the sample is imaged through a glass window. The microscope can be operated in reflection brightfield or epifluorescence mode to image the sample surface or fluorescent dye molecules adsorbed on it. The homemade sample mounting was made compatible for the use under the microscope; sample temperatures as low as 6 K can be achieved. The performance of the microscope is demonstrated on two model samples: Brightfield-images of a well-prepared Ag(100) surface show a macroscopic corrugation of the surface, although low energy electron diffraction data indicate a highly ordered crystalline surface. The surface shows macroscopic protrusions with flat regions, about 20–200 μm in diameter, in between. Fluorescence images of diluted 3,4,9,10-perylene tetracarboxylicacid dianhydride (PTCDA) molecules adsorbed on an ultrathin epitaxial KCl film on the Ag(100) surface show a shading effect at surface protrusions due to an inclined angle of incidence of the PTCDA beam during deposition. For some preparations, the distribution of the fluorescence intensity is inhomogeneous and shows a dense network of bright patches about 5 μm in diameter related to the macroscopic corrugation of the surface. We propose that such a light microscope can aid many surface science experiments, especially those dealing with epitaxial growth or fluorescent material