A density functional theory study of the reaction of C+O, C+N, and C+H on close packed metal surfaces

Density functional theory (DFT) has been used to determine reaction pathways for several reactions taking place on Pt(111) and Cu(111) surfaces. On Pt(111), the reactions of C+O and C+N were studied, and on Cu(111) we investigated the reaction of C+H. The structures of the transition states accessed in each reaction are similar. An equivalent distance separates the reactants with the first located at a three-fold hollow site and the second close to a bridge site. Previous DFT studies have, in fact, often identified transition states of this type and in every case it is the reactant with the weaker chemisorption energy that is located close to the bridge site. An explanation as to why this is so is provided. (C) 2001 American Institute of Physics.

Phasic modulation of corticomotor excitability during passive movement of the upper limb: effects of movement frequency and muscle specificity

Modulations in the excitability of spinal reflex pathways during passive rhythmic movements of the lower limb have been demonstrated by a number of previous studies [4]. Less emphasis has been placed on the role of supraspinal pathways during passive movement, and on tasks involving the upper limb. In the present study, transcranial magnetic stimulation (TMS) was delivered to subjects while undergoing passive flexion-extension movements of the contralateral wrist. Motor evoked potentials (MEPs) of flexor carpi radialis (FCR) and abductor pollicus brevis (APB) muscles were recorded. Stimuli were delivered in eight phases of the movement cycle during three different frequencies of movement. Evidence of marked modulations in pathway excitability was found in the MEP amplitudes of the FCR muscle, with responses inhibited and facilitated from static values in the extension and flexion phases, respectively. The results indicated that at higher frequencies of movement there was greater modulation in pathway excitability. Paired-pulse TMS (sub-threshold conditioning) at short interstimulus intervals revealed modulations in the extent of inhibition in MEP amplitude at high movement frequencies. In the APE muscle, there was some evidence of phasic modulations of response amplitude, although the effects were less marked than those observed in FCR. It is speculated that these modulatory effects are mediated via Ia afferent pathways and arise as a consequence of the induced forearm muscle shortening and lengthening. Although the level at which this input influences the corticomotoneuronal pathway is difficult to discern, a contribution from cortical regions is suggested. (C) 2001 Published by Elsevier Science B.V.

Laser-Driven Ultrafast Field Propagation on Solid Surfaces

The interaction of a 3x10(19) W/cm(2) laser pulse with a metallic wire has been investigated using proton radiography. The pulse is observed to drive the propagation of a highly transient field along the wire at the speed of light. Within a temporal window of 20 ps, the current driven by this field rises to its peak magnitude similar to 10(4) A before decaying to below measurable levels. Supported by particle-in-cell simulation results and simple theoretical reasoning, the transient field measured is interpreted as a charge-neutralizing disturbance propagated away from the interaction region as a result of the permanent loss of a small fraction of the laser-accelerated hot electron population to vacuum.

Simple and accurate analytical model of planar grids and high-impedance surfaces, comprising metal strips or patches

Simple analytical formulas are introduced for the grid impedance of electrically dense arrays of square patches and for the surface impedance of high-impedance surfaces based on the dense arrays of metal strips or square patches over ground planes. Emphasis is on the oblique-incidence excitation. The approach is based on the known analytical models for strip grids combined with the approximate Babinet principle for planar grids located at a dielectric interface. Analytical expressions for the surface impedance and reflection coefficient resulting from our analysis are thoroughly verified by full-wave simulations and compared with available data in open literature for particular cases. The results can be used in the design of various antennas and microwave or millimeter wave devices which use artificial impedance surfaces and artificial magnetic conductors (reflect-array antennas, tunable phase shifters, etc.), as well as for the derivation of accurate higher-order impedance boundary conditions for artificial (high-) impedance surfaces. As an example, the propagation properties of surface waves along the high-impedance surfaces are studied.

Periodic FDTD analysis of a 2-D leaky-wave planar antenna based on dipole frequency selective surfaces

A periodic finite-difference time-domain (FDTD) analysis is presented and applied for the first time in the study of a two-dimensional (2-D) leaky-wave planar antenna based on dipole frequency selective surfaces (FSSs). First, the effect of certain aspects of the FDTD modeling in the modal analysis of complex waves is studied in detail. Then, the FDTD model is used for the dispersion analysis of the antenna of interest. The calculated values of the leaky-wave attenuation constants suggest that, for an antenna of this type and moderate length, a significant amount of power reaches the edges of the antenna, and thus diffraction can play an important role. To test the validity of our dispersion analysis, measured radiation patterns of a fabricated prototype are presented and compared with those predicted by a leaky-wave approach based on the periodic FDTD results.

Artificial magnetic conductor surfaces and their application to low-profile high-gain planar antennas

Planar periodic metallic arrays behave as artificial magnetic conductor (AMC) surfaces when placed on a grounded dielectric substrate and they introduce a zero degrees reflection phase shift to incident waves. In this paper the AMC operation of single-layer arrays without vias is studied using a resonant cavity model and a new application to high-gain printed antennas is presented. A ray analysis is employed in order to give physical insight into the performance of AMCs and derive design guidelines. The bandwidth and center frequency of AMC surfaces are investigated using full-wave analysis and the qualitative predictions of the ray model are validated. Planar AMC surfaces are used for the first time as the ground plane in a high-gain microstrip patch antenna with a partially reflective surface as superstrate. A significant reduction of the antenna profile is achieved. A ray theory approach is employed in order to describe the functioning of the antenna and to predict the existence of quarter wavelength resonant cavities.

In-situ FT-IR spectroscopic studies of fuel cell electro-catalysis: From single-crystal to nanoparticle surfaces

The work presented in this article shows the power of the variable temperature, in-situ FT-IR spectroscopy system developed in Newcastle with respect to the investigation of fuel cell electro-catalysis. On the Ru(0001) electrode surface, CO co-adsorbs with the oxygen-containing adlayers to form mixed [CO+(2x2)-O(H)] domains. The electro-oxidation of the Ru(0001) surface leads to the formation of active (1x1)-O(H) domains, and the oxidation of adsorbed CO then takes place at the perimeter of these domains. At 20 degrees C, the adsorbed CO is present as rather compact islands. In contrast, at 60 degrees C, the COads is present as a relatively looser and weaker adlayer. Higher temperature was also found to facilitate the surface diffusion and oxidation of COads. No dissociation or electro-oxidation of methanol was observed at potentials below approximately 950mV; however, the Ru(0001) surface at high anodic potentials was observed to be very active. On both Pt and PtRu nanoparticle surfaces, only one linear bond CO adsorbate was formed from methanol adsorption, and the PtRu surface significantly promoted both methanol dissociative adsorption to CO and its further oxidation to CO2. Increasing temperature from 20 to 60 degrees C significantly facilitates the methanol turnover to CO2.

Model calculations for copper clusters on Au(111) surfaces

Using the semi-empirical embedded-atom method, the structure of small copper clusters on Au(111) surfaces has been investigated both by static and dynamic calculations. By varying the size of roughly circular clusters, the edge energy per atom is obtained; it agrees quite well with estimates based on experimental results. Small three-dimensional clusters tend to have the shape of a pyramid, whose sides are oriented in the directions of small surface energy. The presence of a cluster is found to distort the underlying lattice of adsorbed copper atoms. (C) 2002 Published by Elsevier Science B.V.