Anomalous Behavior of Ru for Catalytic Oxidation: A Theoretical Study of the Catalytic Reaction CO + 1/2 O_2 --> CO_2

Recent experiments revealed an anomalous dependence of carbon monoxide oxidation at Ru(0001) on oxygen pressure and a particularly high reaction rate. Below we report density functional theory calculations of the energetics and reaction pathways of the speculated mechanism. We will show that the exceptionally high rate is actuated by a weakly but nevertheless well bound (1x1) oxygen adsorbate layer. Furthermore it is found that reactions via scattering of gas-phase CO at the oxygen covered surface may play an important role. Our analysis reveals, however, that reactions via adsorbed CO molecules (the so-called Langmuir-Hinshelwood mechanism) dominate.Comment: 5 pages, 4 figures, Phys. Rev. Letters, Feb. 1997, in prin

Ensemble-averaged Rabi oscillations in a ferromagnetic CoFeB film

Rabi oscillations describe the process whereby electromagnetic radiation interacts coherently with spin states in a non-equilibrium interaction. To date, Rabi oscillations have not been studied in one of the most common spin ensembles in nature: spins in ferromagnets. Here, using a combination of femtosecond laser pulses and microwave excitations, we report the classical analogue of Rabi oscillations in ensemble-averaged spins of a ferromagnet. The microwave stimuli are shown to extend the coherence-time resulting in resonant spin amplification. The results we present in a dense magnetic system are qualitatively similar to those reported previously in semiconductors which have five orders of magnitude fewer spins and which require resonant optical excitations to spin-polarize the ensemble. Our study is a step towards connecting concepts used in quantum processing with spin-transport effects in ferromagnets. For example, coherent control may become possible without the complications of driving an electromagnetic field but rather by using spin-polarized currents

High-dimensional quantum dynamics of adsorption and desorption of H2_2 at Cu(111)

We performed high-dimensional quantum dynamical calculations of the dissociative adsorption and associative desorption of hydrogen on Cu(111). The potential energy surface (PES) is obtained from density functional theory calculations. Two regimes of dynamics are found, at low energies sticking is determined by the minimum energy barrier, at high energies by the distribution of barrier heights. Experimental results are well-reproduced qualitatively, but some quantitative discrepancies are identified as well.Comment: 4 two column pages, revtex, 4 figures, to appear in Phys. Rev. Let

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

Bias dependence of spin transfer torque in Co₂MnSi Heusler alloy based magnetic tunnel junctions

Heusler compounds are of interest as electrode materials for use in magnetic tunnel junctions (MTJs) due to their half metallic character, which leads to 100% spin polarization and high tunneling magnetoresistance. Most work to date has focused on the improvements to tunneling magnetoresistance that can stem from the use of Heusler electrodes, while there is much less work investigating the influence of Heusler electrodes on the spin transfer torque properties of MTJs. Here, we investigate the bias dependence of the anti-damping like and field-like spin transfer torque components in both symmetric (Co2MnSi/MgO/Co2MnSi) and asymmetric (Co2MnSi/MgO/CoFe) structure Heusler based MTJs using spin transfer torque ferromagnetic resonance. We find that while the damping like torque is linear with respect to bias for both MTJ structures, the asymmetric MTJ structure has an additional linear component to the ordinarily quadratic field like torque bias dependence and that these results can be accounted for by a free electron tunneling model. Furthermore, our results suggest that the low damping and low saturation magnetization properties of Heusler alloys are more likely to lead significant improvements to spin torque switching efficiency rather than their half metallic character

Разработка модели статического преобразователя напряжения

In this paper hybrid simulation approach for adequate modeling of Voltage Source Converter (VSC) of Highvoltage direct current (HVDC) systems as part of real electric power systems (EPS) is presented. The proposed VSC model allows to carry out the adequate simulation of different switching processes in VSC HVDC and EPS as a whole without any decomposition and limitation on their duration