Surface structure of ultrathin Fe films on Cu(001) revisited

The structure and magnetism of ultrathin Fe films epitaxially grown on a Cu(001) surface are investigated by grazing scattering of fast H and He atoms or ions. By making use of a new variant of ion beam triangulation based on the detection of the number of emitted electrons, we obtain direct information on the structure of the film surface. We observe for room temperature growth a dominant and defined fcc-like structure. Complex surface reconstructions as reported in recent STM and LEED studies are observed only for cooling and H2 dosing.     

Softening of Cu-O bond stretching phonons in tetragonal HgBa2CuO4+delta

Phonons in nearly optimally doped HgBa(2)CuO(4+delta) were studied by inelastic x-ray scattering. The dispersion of the low-energy modes is well described by a shell model, while the Cu-O bond stretching mode at high energy shows strong softening towards the zone boundary, which deviates strongly from the model. This seems to be common in the hole-doped high-T(c) superconducting cuprates, and, based on this work, not related to a lattice distortion specific to each material.     

On the Physical Reality of Quantum Waves

The main interpretations of the quantum-mechanical wave function are presented emphasizing how they can be divided into two ensembles: The ones that deny and the other ones that attribute a form of reality to quantum waves. It is also shown why these waves cannot be classical and must be submitted to the restriction of the complementarity principle. Applying the concept of smooth complementarity, it is shown that there can be no reason to attribute reality only to the events and not to the wave or to the initial state of a given system. Thereafter, an experiment proposed by the authors is presented, where it is shown that the wave-like behaviour allows predictions that are not allowed on the grounds of a particle-like behaviour. In conclusion, we upheld that quantum waves must be real even if they do not belong to the same ontological level of events, which connected with particle detections.Institute of Philosophy, University of Urbino, Urbino 610 29, Italy; tarizzi@uniurb.it     

Kinetic studies on stilbazulenyl-bis-nitrone (STAZN), a nonphenolic chain-breaking antioxidant in solution, micelles, and lipid membranes

The rate constants, k(inh), for reaction of stilbazulenyl-bis-nitrone (STAZN, 1) with peroxyl radicals and the number of radicals trapped, n, are compared with those of phenolic antioxidants 2,2,5,7,8-pentamethyl-6-hydroxychroman (PMHC, 4a), 2,5,7,8-tetramethyl-6-hydroxychroman-2-carboxylic acid (Trolox, 4b), and 2,6-di-tert-butyl-4-methoxyphenol (DBHA, 5). The behavior of STAZN depended markedly on the media and type of initiator used, water-soluble or lipid-soluble. In styrene/chlorobenzene and initiation by azo-bis(isobutyronitrile) (AIBN), k(inh) (STAZN) = 0.64 k(inh) (5) = 0.02k(inh) (4a). On addition of methanol, the k(inh) of STAZN increased 6-fold to be four times that of 5 while that of 4a decreased 6-fold. In aqueous SDS-micelles containing methyl linoleate and initiation with water-soluble azo-bis(amidinopropane)2HCl, ABAP, the relative k(inh) values were 1 >or= 4b > 5. In dilinoleoylphosphatidyl choline (DLPC) bilayers and initiation with lipid-soluble azo-bis-2,4(dimethylvaleronitrile) (DMVN), the k(inh) order was 5 > 4b > 1. During initiation with ABAP in micelles and bilayers, the calculated values of k(inh) for STAZN changed during the induction period. The experimental results are interpreted in terms of the conformation of STAZN, which is transoid in homogeneous solution but cisoid in aqueous dispersions of lipids. In such dispersions, the STAZN lies at the lipid-water interface where it traps water-soluble peroxyl radicals by a single electron-transfer mechanism. The cisoid conformation at lipid-water interfaces is supported by theoretical calculations.     

Quantum capping potentials with point charges: a simple QM/MM approach for the calculation of large-molecule NMR shielding tensors

A simple quantum-mechanics/molecular-mechanics (QM/MM) approach for calculating NMR shielding tensors (sigma) is presented. The method involves capping the QM region with quantum capping potentials (QCPs) and representing the MM region with point charges. Test calculations on simple systems without MM charges show that calculated sigma values improve relative to the full QM results with increasing distance between the capped bond and chromophore. Calculations on the histidine amino acid and cytosine monophosphate (CMP) nucleic acid show that the use of QCPs with point charges result in mean errors in the isotropic component of sigma that are less than 1.6 ppm. The results also reveal that, contrary to previous work, the explicit effect of point charges on sigma through coupling with gauge factors, as in the gauge including atomic orbital approach, is minimal for the CMP molecule. The present QM/MM approach for calculating sigma is easy to apply and requires no code modification.     

Variable-frequency EPR study of Mn(2+)-doped NH(4)Cl(0.9)I(0.1) single crystal at 9.6, 36, and 249.9 GHz: structural phase transition

Multifrequency electron paramagnetic resonance studies on the Mn(2+) impurity ion in a mixed single crystal NH(4)Cl(0.9)I(0.1) were carried out at 9.62 (X-band) in the range 120-295 K, at 35.87 (Q-band) at 77 and 295 K, and at 249.9 GHz (far-infrared band) at 253 K. The high-field EPR spectra at 249.9 GHz are well into the high-field limit leading to a considerable simplification of the spectra and their interpretation. Three magnetically inequivalent, but physically equivalent, Mn(2+) ions with their respective magnetic Z-axes oriented along the crystallographic [100], [010], [001] axes were observed. Simultaneous fitting of EPR line positions observed at X-, Q-, and far infra-red bands was performed using a least-squares procedure and matrix diagonalization to estimate accurately the Mn(2+) spin-Hamiltonian parameters. The temperature variation of the linewidth and peak-to-peak intensities of the EPR lines indicate the presence of lambda-transitions in the mixed NH(4)Cl(0.9)I(0.1) crystal at 242 and 228 K consistent with those observed in the pure NH(4)Cl and NH(4)I crystals, respectively. A superposition-model analysis of the spin-Hamiltonian parameters reveals that the local environment of the Mn(2+) ion is considerably reorganized to produce axially symmetric crystal fields about the respective Z-axes of the three magnetically inequivalent ions as a consequence of the vacancy created due to charge-compensation when the divalent Mn(2+) ion substitutes for a monovalent NH(4)(+) ion in the NH(4)Cl(0.9)I(0.1) crystal. This reorganization is almost the same as that observed in NH(4)Cl and NH(4)I single crystals, although the latter two are characterized by different, simple cubic and face-centered cubic, structures.     

B-decay CP-asymmetries in SUSY with a U(2)3 flavour symmetry

We study CP asymmetries in rare B decays within supersymmetry with a U(2)³ flavour symmetry, motivated by the SUSY flavour and CP problems, the hierarchies in the Yukawa couplings and the absence so far of any direct evidence for SUSY. Even in the absence of flavour-blind phases, we find potentially sizable CP violating contributions to b→s decay amplitudes. The effects in the mixing-induced CP asymmetries in B→ϕK _S and B→η′K _S , angular CP asymmetries in B→K ^∗ μ ⁺ μ ⁻ and the direct CP asymmetry in B→X _s γ can be in the region to be probed by LHCb and next generation B factories. At the same time, these effects in B decays are compatible with CP violating contributions to meson mixing, including a non-standard B _s mixing phase hinted by current tensions in the CKM fit mostly between S_yKS, e_KS_{\psi K_{S}}, \epsilon_{K} and DM_Bs/DM_Bd\Delta M_{B_{s}}/\Delta M_{B_{d}}.