Bond breaking in vibrationally excited methane on transition metal catalysts

The role of vibrational excitation of a single mode in the scattering of methane is studied by wave packet simulations of oriented CH4 and CD4 molecules from a flat surface. All nine internal vibrations are included. In the translational energy range from 32 up to 128 kJ/mol we find that initial vibrational excitations enhance the transfer of translational energy towards vibrational energy and increase the accessibility of the entrance channel for dissociation. Our simulations predict that initial vibrational excitations of the asymmetrical stretch (nu_3) and especially the symmetrical stretch (nu_1) modes will give the highest enhancement of the dissociation probability of methane.Comment: 4 pages REVTeX, 2 figures (eps), to be published in Phys. Rev. B. (See also arXiv:physics.chem-ph/0003031). Journal version at http://publish.aps.org/abstract/PRB/v61/p1565

Structure prediction based on ab initio simulated annealing for boron nitride

Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where the number of atoms per unit cell is the only information used. It is demonstrated that this method can be applied to covalent systems, at the example of boron nitride, using ab initio energies in all stages of the optimization, i.e. both during the global search and the subsequent local optimization. Ten low lying structure candidates are presented, including both layered structures and 3d-network structures such as the wurtzite and zinc blende types, as well as a structure corresponding to the beta-BeO type

Spin precession and inverted Hanle effect in a semiconductor near a finite-roughness ferromagnetic interface

Although the creation of spin polarization in various non-magnetic media via electrical spin injection from a ferromagnetic tunnel contact has been demonstrated, much of the basic behavior is heavily debated. It is reported here for semiconductor/Al2O3/ferromagnet tunnel structures based on Si or GaAs that local magnetostatic fields arising from interface roughness dramatically alter and even dominate the accumulation and dynamics of spins in the semiconductor. Spin precession in the inhomogeneous magnetic fields is shown to reduce the spin accumulation up to tenfold, and causes it to be inhomogeneous and non-collinear with the injector magnetization. The inverted Hanle effect serves as experimental signature. This interaction needs to be taken into account in the analysis of experimental data, particularly in extracting the spin lifetime and its variation with different parameters (temperature, doping concentration). It produces a broadening of the standard Hanle curve and thereby an apparent reduction of the spin lifetime. For heavily doped n-type Si at room temperature it is shown that the spin lifetime is larger than previously determined, and a new lower bound of 0.29 ns is obtained. The results are expected to be general and occur for spins near a magnetic interface not only in semiconductors but also in metals, organic and carbon-based materials including graphene, and in various spintronic device structures.Comment: Final version, with text restructured and appendices added (25 pages, 9 figures). To appear in Phys. Rev.

Structure of the lightest tin isotopes

We link the structure of nuclei around $^{100}$Sn, the heaviest doubly magic nucleus with equal neutron and proton numbers ($N=Z=50$), to nucleon-nucleon ($NN$) and three-nucleon ($NNN$) forces constrained by data of few-nucleon systems. Our results indicate that $^{100}$Sn is doubly magic, and we predict its quadrupole collectivity. We present precise computations of $^{101}$Sn based on three-particle--two-hole excitations of $^{100}$Sn, and reproduce the small splitting between the lowest $J^\pi=7/2^+$ and $5/2^+$ states. Our results are consistent with the sparse available data.Comment: 8 pages, 4 figure

Progress report on the ultra heavy cosmic ray experiment (AO178)

The Ultra Heavy Cosmic Ray Experiment (UHCRE) is based on a modular array of 192 side-viewing solid state nuclear track detector stacks. These stacks were mounted in sets of four in 48 pressure vessels employing sixteen peripheral Long Duration Exposure Facility (LDEF) trays. The extended duration of the LDEF mission has resulted in a greatly enhanced scientific yield from the UHCRE. The geometry factor for high energy cosmic ray nuclei, allowing for Earth shadowing, was 30 sq m-sr, giving a total exposure factor of 170 sq m-sr-y at an orbital inclination of 28.4 degrees. Scanning results indicate that about 3000 cosmic ray nuclei in the charge region with Z greater than 65 were collected. This sample is more than ten times the current world data in the field (taken to be the data set from the HEAO-3 mission plus that from the Ariel-6 mission) and is sufficient to provide the world's first statistically significant sample of actinide (Z greater than 88) cosmic rays. Results to date are presented including details of ultra-heavy cosmic ray nuclei, analysis of pre-flight and post-flight calibration events and details of track response in the context of detector temperature history. The integrated effect of all temperature and age related latent track variations cause a maximum charge shift of +/- 0.8 e for uranium and +/- 0.6 e for the platinum-lead group. The precision of charge assignment as a function of energy is derived and evidence for remarkably good charge resolution achieved in the UHCRE is considered. Astrophysical implications of the UHCRE charge spectrum are discussed

Domain wall structure in magnetic bilayers with perpendicular anisotropy

We study the magnetic domain wall structure in magnetic bilayers (two ultrathin ferromagnetic layers separated by a non magnetic spacer) with perpendicular magnetization. Combining magnetic force and ballistic electron emission microscopies, we are able to reveal the details of the magnetic structure of the wall with a high spatial accuracy. In these layers, we show that the classical Bloch wall observed in single layers transforms into superposed N\'eel walls due to the magnetic coupling between the ferromagnetic layers. Quantitative agreement with micromagnetic calculations is achieved.Comment: Author adresses AB, SR, JM and AT: Laboratoire de Physique des Solides, CNRS, Universit\'e Paris Sud, UMR 8502, 91405 Orsay Cedex, France ML : Laboratoire PMTM, Institut Galil\'ee, CNRS, Universit\'e Paris-13, UPR 9001, 93430 Villetaneuse, Franc

Two-Dimensional Spectroscopy of Extended Molecular Systems: Applications to Energy Transport and Relaxation in an α-Helix

A simulation study of the coupled dynamics of amide I and amide II vibrations in an α-helix dissolved in water shows that two-dimensional (2D) infrared spectroscopy may be used to disentangle the energy transport along the helix through each of these modes from the energy relaxation between them. Time scales for both types of processes are obtained. Using polarization-dependent 2D spectroscopy is an important ingredient in the method we propose. The method may also be applied to other two-band systems, both in the infrared (collective vibrations) and the visible (excitons) parts of the spectrum.