Polarity determination of wurtzite-type crystals using hard x-ray photoelectron diffraction

The surface structure of a single-crystal ZnO wafer was studied by angle-resolved x-ray photoelectron spectroscopy (ARXPS) using synchrotron radiation. As a result, well-defined x-ray photoelectron diffraction (XPD) patterns were obtained for the (0001) and (000$\overline{1}$) polar surfaces using the photoemission from the Zn 2p_3/2 and O 1s core levels. The XPD patterns were indexed assuming forward scattering of photoelectrons by neighboring ions. Further, the XPD patterns for the (0001) and (000$\overline{1}$) surfaces were different from each other, indicating the possibility for using the XPD technique for polarity determination.     

Coherent ultrafast core-hole correlation spectroscopy: x-ray analogues of multidimensional NMR

We propose two-dimensional x-ray coherent correlation spectroscopy for the study of interactions between core-electron and valence transitions. This technique may find experimental applications in the future when very high intensity x-ray sources become available. Spectra obtained by varying two delay periods between pulses show off-diagonal crosspeaks induced by coupling of core transitions of two different types. Calculations of the N1s and O1s signals of aminophenol isomers illustrate how novel information about many-body effects in electronic structure and excitations of molecules can be extracted from these spectra.     

Steric effects on the mechanism of reaction of nucleophilic substitution of β‐substituted alkoxyvinyl trifluoromethyl ketones with four secondary amines

The kinetics of the reaction of β‐substituted β‐alkoxyvinyl trifluoromethyl ketones R¹O‐CR²?CH‐COCF₃ ( 1a – e ) [( 1a ), R¹?C₂H₅, R²?H; ( 1b ), R¹?R²?CH₃; ( 1c ), R¹?C₂H₅, R²?C₆H₅; ( 1d ), R¹?C₂H₅, R²?V^?pNO₂C₆H₄; ( 1e ), R¹?C₂H₅, R²?C(CH₃)₃] with four aliphatic amines ( 2a – d ) [( 2a ), (C₂H₅)₂NH; ( 2b ), (i‐C₃H₇)₂NH; ( 2c ), (CH₂)₅NH; ( 2d ), O(CH₂CH₂)₂NH] was studied in two aprotic solvents, hexane and acetonitrile. The least reactive stereoisomeric form of ( 1a – d ) was the most populated ( E‐s‐Z‐o‐Z ) form, whereas in ( 1e ), the more reactive form ( Z‐s‐Z‐o‐Z ) dominated. The reactions studied proceeded via common transition state formation whose decomposition occurred by ‘uncatalyzed’ and/or ‘catalyzed’ route. Shielding of the reaction centre by bulky β‐substituents lowered abruptly both k′ (‘uncatalyzed’ rate constant) and k″ (‘catalyzed’ rate constant) of this reaction. Bulky amines reduced k″ to a greater extent than k′ as a result of an additional steric retardation to the approach of the bulky amine to its ammonium ion in the transition state. An increase in the electron‐withdrawing ability of the β‐substituent increased ‘uncatalyzed’ k′ due to the acceleration of the initial nucleophile attack (k₁) and ‘uncatalyzed’ decomposition of transition state (k₂) via promoting electrophilic assistance (through transition state 8 ). The amine basicity determined the route of the reaction: the higher amine basicity, the higher k₃/k₂ ratio (a measure of the ‘catalyzed’ route contribution as compared to the ‘uncatalyzed’ process) was. ‘Uncatalyzed’ route predominated for all reactions; however in polar acetonitrile the contribution of the ‘catalyzed’ route was significant for amines with high pK_a and small bulk. Copyright © 2007 John Wiley & Sons, Ltd.     

Algorithmic boundedness-from-below conditions for generic scalar potentials

Checking that a scalar potential is bounded from below (BFB) is an ubiquitous and notoriously difficult task in many models with extended scalar sectors. Exact analytic BFB conditions are known only in simple cases. In this work, we present a novel approach to algorithmically establish the BFB conditions for any polynomial scalar potential. The method relies on elements of multivariate algebra, in particular, on resultants and on the spectral theory of tensors, which is being developed by the mathematical community. We give first a pedagogical introduction to this approach, illustrate it with elementary examples, and then present the working Mathematica implementation publicly available at GitHub. Due to the rapidly increasing complexity of the problem, we have not yet produced ready-to-use analytical BFB conditions for new multi-scalar cases. But we are confident that the present implementation can be dramatically improved and may eventually lead to such results.     

Gap soliton dynamics in a nonuniform resonant structure

A model for the propagation of coherent pulses along a one-dimensional, resonantly absorbing Bragg grating that includes localized inhomogeneous population inversion at its center is presented. The long-range coupling between the optical field and resonant atoms allows for controllable trapping of a gap soliton by the local inversion, thus opening new opportunities for control of signal transmission and localization of light.     

Measuring statistical heterogeneity: The Pietra index

There are various ways of quantifying the statistical heterogeneity of a given probability law: Statistics uses variance — which measures the law’s dispersion around its mean; Physics and Information Theory use entropy — which measures the law’s randomness; Economics uses the Gini index — which measures the law’s egalitarianism. In this research we explore an alternative to the Gini index-the Pietra index-which is a counterpart of the Kolmogorov-Smirnov statistic. The Pietra index is shown to be a natural and elemental measure of statistical heterogeneity, which is especially useful in the case of asymmetric and skewed probability laws, and in the case of asymptotically Paretian laws with finite mean and infinite variance. Moreover, the Pietra index is shown to have immediate and fundamental interpretations within the following applications: renewal processes and continuous time random walks; infinite-server queueing systems and shot noise processes; financial derivatives. The interpretation of the Pietra index within the context of financial derivatives implies that derivative markets, in effect, use the Pietra index as their benchmark measure of statistical heterogeneity.     

Self‐Assembled Silver–Gold Nanoisland Films on Glass for SERS Applications

We present a study of resonant optical properties of gold‐protected silver nanoisland films. Silver nanoislands were grown on a glass substrate using out‐diffusion technique, the growth was followed by the deposition of nanometer‐thick gold coatings. Scanning electron microscopy and optical spectroscopy were used to characterize morphology and extinction spectra of the grown combined silver–gold nanostructures. Micro Raman spectroscopy of the combined nanoislands has demonstrated their signal enhancement factor exceeding that one of the initial silver nanoislands.     

The 1:1 resonance in Hamiltonian systems

Two-degree-of-freedom Hamiltonian systems with an elliptic equilibrium at the origin are characterised by the frequencies of the linearisation. Considering the frequencies as parameters, the system undergoes a bifurcation when the frequencies pass through a resonance. These bifurcations are well understood for most resonances $k:l$, but not the semisimple cases $1:1$ and $1:?1$. A two-degree-of-freedom Hamiltonian system can be approximated to any order by an integrable normal form. The reason is that the normal form of a Hamiltonian system has an additional integral due to the normal form symmetry. The latter is intimately related to the ratio of the frequencies. For a rational frequency ratio this leads to $S^1$-symmetric systems. The question we wish to address is about the co-dimension of such a system in $1:1$ resonance with respect to left-right-equivalence, where the right action is $S^1$-equivariant. The result is a co-dimension five unfolding of the central singularity. Two of the unfolding parameters are moduli and the remaining non-modal parameters are the ones found in the linear unfolding of this system.     

Synthesis and structure of new composite hydrogels based on poly(N-vinyl caprolactam) with nanosized anatase

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Trimetallic NiCoM catalysts (M = Mn,Fe, Cu) for methane conversion into synthesis gas

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