General trends in CO dissociation on transition metal surfaces

Dissociative adsorption is one of the most important reactions in catalysis. In this communication we propose a model aiming to generalize the important factors that affect dissociation reactions. Specifically, for a dissociation reaction, say AB -->A + B, the model connects the dissociation barrier with the association barrier, the chemisorption energies of A and B at the final state and the bonding energy of AB in the gas phase. To apply this model, we have calculated CO dissociation on Ru(0001), Rh(111), Pd(111) (4d transition metals), Os(0001), Ir(111), and Pt(111) (5d transition metals) using density function theory (DFT). All the barriers are determined. We find that the DFT results can be rationalized within the model. The model can also be used to explain many experimental observations. (C) 2001 American Institute of Physics.

Insight into electron-mediated reaction mechanisms: Catalytic CO oxidation on a ruthenium surface

Ruthenium is one of the poorest catalysts for CO oxidation under normal conditions (low or medium O coverage and normal temperature). However, a recent study [Science 285, 1042 (1999)] reveals that, under femtosecond laser irradiation, CO2 can be formed on the Ru surface, and the reaction follows an electron-mediated mechanism. We carried out density functional theory calculations to investigate CO oxidation via an electron-mediated mechanism on Ru(0001). By comparison to the reaction under normal conditions, following features emerge in the electron-mediated mechanism: (i) more reaction channels are open; (ii) the reaction barrier is significantly lowered. The physical origins for these novel features have been analyzed. (C) 2001 American Institute of Physics.

Effective collision strengths for inner shell transitions of Fe XVI

Collision strengths for transitions among the energetically lowest 134 levels of the (1s(2)2s(2)) 2p(6)3l, 2p(5)3s(2), 2p(5)3s3p, 2p(5)3s3d, 2p(5)3p3d and 2p(5)3d(2) configurations of Fe XVI are computed, over an electron energy range below 570 Ryd, using the Dirac atomic R-matrix code (DARC) and the flexible atomic code (FAC). All partial waves with J

Is the flow tube reactor with NO2 titration a reliable absolute source for atomic hydrogen?

The H+NO2 titration scheme for the determination of atomic hydrogen densities within a microwave excited flow tube reactor has been investigated by laser-induced fluorescence spectroscopy in the vacuum UV. Absolute hydrogen densities are determined on the basis of calibration by Rayleigh scattering from argon. The measurement is performed at a gas mixture containing 0.5% of D2 added to the main gas H2. The ground state density of the hydrogen atoms generated in the flow tube reactor was inferred from the fluorescence radiation of the spectrally shifted optically thin D-Lyman-a transition.

Time-dependent R -matrix theory for ultrafast atomic processes

We describe an ab initio nonperturbative time-dependent R-matrix theory for ultrafast atomic processes. This theory enables investigations of the interaction of few-femtosecond and -attosecond pulse lasers with complex multielectron atoms and atomic ions. A derivation and analysis of the basic equations are given, which propagate the atomic wave function in the presence of the laser field forward in time in the internal and external R-matrix regions. To verify the accuracy of the approach, we investigate two-photon ionization of Ne irradiated by an intense laser pulse and compare current results with those obtained using the R-matrix Floquet method and an alternative time-dependent method. We also verify the capability of the current approach by applying it to the study of two-dimensional momentum distributions of electrons ejected from Ne due to irradiation by a sequence of 2 as light pulses in the presence of a 780 nm laser field.

Branching ratios of x-ray photons from dielectronic recombination processes in H-like titanium ions

In dielectronic recombination of hydrogenlike ions an intermediate doubly excited heliumlike ion is formed. Since the K shell is empty, both excited electrons can decay sequentially to the ground state. In this paper we analyze the x-ray radiation emitted from doubly and singly excited heliumlike titanium ions produced inside the Tokyo electron beam ion trap. Theoretical population densities of the singly excited states after the first transition and the transition probabilities of these states into the ground state were also calculated. This allowed theoretical branching ratios to be determined for each manifold. These branching ratios are compared to the experimentally obtained x-ray distribution by fitting across the relevant peak using a convolution of the theoretically obtained resonance strengths and energies. By taking into account 2E1 transitions which are not observed in the experiment, the measured and calculated ratios agree well. This method provides a valuable insight into the transition dynamics of excited highly charged ions.

Quality factor assessment of subwavelength resonant cavities at FIR frequencies

Subwavelength resonators at FIR are presented and studied. The structures consist of 1D cavities formed between a metallized (silver) surface and a metamaterial surface comprising a periodic array of silver patches on a silver-backed silicon substrate. The concept derives from recent discoveries of artificial magnetic conductors (AMC). By studying the currents excited on the metamaterial surface by a normally incident plane wave, the nature of the emerging resonant phenomena and the physical mechanism underlying the AMC operation are investigated. Full wave simulations, based on finite element method and time-domain transmission line modelling technique, have been carried out to demonstrate the effective AMC boundary condition and prove the possibilities for subwavelength cavities. The quality factor of the resonant cavities is assessed as a function of the cavity profile. It is demonstrated that the quality factor drops to about 1/8 of the half-wavelength value for lambda/8 resonant cavity.

Uniplanar left-handed artificial metamaterials

Planar periodic arrays of metallic elements printed on grounded dielectric substrates are presented to exhibit left-handed properties for surface wave propagation. The proposed structures dispense with the need for grounding vias and ease the implementation of uniplanar left-handed metamaterials at higher frequencies. A transmission line description is used for the initial design and interpretation of the left-handed property. A thorough study based on full wave simulations is carried out with regards to the effect of the element geometrical characteristics and the array periodicity to the properties of the artificial material. Dispersion curves are presented and studied. The distribution of the modal fields in the unit cell is also studied in order to provide an explanation of the material properties. The scalability of the proposed structures to infrared frequencies is demonstrated.

Novel periodically loaded ridged waveguide resonators

Novel periodically loaded E-plane waveguide resonators are presented in this paper. The proposed resonators make use of the slow-wave effect in order to achieve significantly increased loaded Q values for resonators of constant volume, as compared to their homogeneous counterparts, without introducing any complexity in the fabrication process. Numerical and experimental results are presented to validate the argument. (C) 2003 Wiley Periodicals, Inc.

Novel periodically loaded multilayer resonators

In this paper novel 3D periodic multilayer structures are investigated in MIC technology, and a periodically loaded multilayer waveguide resonant structure is proposed. This is a very compact structure and still maintains simple fabrication process. The resonator is designed at 10 and 28 GHz. The simulated results of this resonator, which is obtained from commercial FEM software package HFSS, are confirmed by experimental results. The experiments are based oil the same resonator structure, only at 10 GHz. By modifying the conventional waveguide resonator, with the proposed structure, a minimum 30% shorter resonator can be achieved, which is very important at filter applications. (C) 2002 Wiley Periodicals, Inc.