Li atoms deposited on single crystalline MgO(0 0 1) surface. A combined experimental and theoretical study

In this Letter the interaction of Li atoms with terrace sites of MgO(0 0 1) surfaces is characterized by combining EPR spectroscopy with theoretical calculations. The Li atoms adsorbed to MgO terrace sites show a reduction of the isotropic hyperfine coupling constant by approximately 50% with respect to Li atoms in the gas phase. In combination with theoretical calculations it can be shown that this reduction of the hyperfine coupling constant is not due to a charge transfer between Li and MgO but can be understood by a polarization of the Li atoms which are essentially neutral.     

Deeply virtual compton scattering at HERA – A probe of asymptotia

We demonstrate that the measurement of an azimuthal angle asymmetry in deeply virtual Compton scattering (DVCS) at HERA energies, is experimentally feasible and allows one to determine for the first time the ratio, η, of the real to imaginary part of the DIS amplitude. We further show that such measurements would discriminate between different scenarios for the energy dependence of F₂(x,Q²) at energies beyond those reachable at HERA.     

Photochemistry of Methane on Pd/Al2O3 Model Catalysts: Control of Photochemistry on Transition Metal Surfaces

The mean size of the Pd clusters deposited on an Al₂O₃ thin film influences the efficiency of photodissociation of CD₄ into CD₃ and D as well as the photodesorpion upon irradiation with 193-nm laser light. The picture shows the degree of desorption on Pd clusters of various sizes (as well as on a Pd(111) single-crystal surface) as a function of temperature; the values given refer to the average thickness of the evaporated metal layer.     

Analysis of bonding properties in molecular ground and excited states by a Cohen-type bond order

We propose a Cohen-type bond order analysis in terms of orthogonalized atomic basis functions which can be used to analyze NDO wave functions of large organic and metal–organic molecules. It is shown that for small molecules the results gained with this method are in excellent agreement with the same analysis based on ab initio STO -3G wavefunctions. For large planar aromatic systems these all-valence electron bond orders are found to be a consistent generalization of the π-bond order. A simple relation between these bond orders and the corresponding covalent bond energies is established. The method can be easily extended to study excited state multiconfiguration wave functions. We present calculations for C₂H₂, C₂H₄, C₂H₆, and Mn₂(CO)₁₀. The results indicate that the method can be used to discuss the photochemistry of organic and metal–organic compounds.     

Gold atoms and clusters on MgO(100) films; an EPR and IRAS study

Single gold atoms deposited on single crystalline MgO(1 0 0) films grown on Mo(1 0 0) are characterized by electron paramagnetic resonance spectroscopy as well as IR spectroscopy using CO as probe molecules. In this article we describe the first angular dependent measurements to determine the principal hyperfine components of a secondary hyperfine interaction, namely, with ¹⁷O of the MgO. The values determined here are in perfect agreement with theoretical expectations and corroborate the previously reported binding mechanism of Au atoms on the oxygen anions of the MgO terrace. The temperature dependent EPR data reveal an onset of Au atom mobility at about 80 K while the formation of Au particles occurs only above 125 K. By an analysis of the EPR line width in combination with STM measurements it is possible to deduce an increase of the interatomic distance above 80 K. The Au/CO complexes show a somewhat smaller temperature stability as compared to the Au atoms. The observed thermal stability is in perfect agreement with theoretical predictions for CO desorption.     

A geometric analysis of Renegar’s condition number,and its interplay with conic curvature

For a conic linear system of the form Ax ∈K, K a convex cone, several condition measures have been extensively studied in the last dozen years. Among these, Renegar’s condition number is arguably the most prominent for its relation to data perturbation, error bounds, problem geometry, and computational complexity of algorithms. Nonetheless, is a representation-dependent measure which is usually difficult to interpret and may lead to overly conservative bounds of computational complexity and/or geometric quantities associated with the set of feasible solutions. Herein we show that Renegar’s condition number is bounded from above and below by certain purely geometric quantities associated with A and K; furthermore our bounds highlight the role of the singular values of A and their relationship with the condition number. Moreover, by using the notion of conic curvature, we show how Renegar’s condition number can be used to provide both lower and upper bounds on the width of the set of feasible solutions. This complements the literature where only lower bounds have heretofore been developed.     

Stabilizing gold adatoms by thiophenyl derivatives: a possible route toward metal redispersion

Tris(phenylthio)benzene molecules have been synthesized in order to explore their ability to trap single Au adatoms on an Au(111) surface. The resulting metal-organic complexes have been characterized with low-temperature scanning tunneling microscopy and infrared reflection absorption spectroscopy; possible structure models have been derived from density functional calculations. Upon room temperature deposition, the thiophenyl derivatives form dimer structures, comprising two molecules and six Au adatoms. Below 100 K, isolated molecules are found as well that have trapped up to six Au atoms. On the basis of the experimental results and calculated formation energies of the complexes, we discuss potential applications of the thioethers for the redispersion of metals on a catalyst surface. First experiments performed on Au particle ensembles prepared on alumina thin films suggest that the molecular ligands are indeed able to change the distribution of gold on the oxide surface.