Search results for "HAL"
showing 10 items of 12326 documents
Topological two-dimensional Su–Schrieffer–Heeger analog acoustic networks: Total reflection at corners and corner induced modes
2021
In this work, we investigate some aspects of an acoustic analogue of the two-dimensional Su-Schrieffer-Heeger model. The system is composed of alternating cross-section tubes connected in a square network, which in the limit of narrow tubes is described by a discrete model coinciding with the two-dimensional Su-Schrieffer-Heeger model. This model is known to host topological edge waves, and we develop a scattering theory to analyze how these waves scatter on edge structure changes. We show that these edge waves undergo a perfect reflection when scattering on a corner, incidentally leading to a new way of constructing corner modes. It is shown that reflection is high for a broad class of edg…
Aqueous Corrosion of the GeSe4 Chalcogenide Glass: Surface Properties and Corrosion Mechanism
2009
International audience; The aqueous corrosion behavior of the GeSe4 glass composition has been studied over time under various conditions (temperature and pH). The evolution of the surface topography by atomic force microscopy and properties such as surface hardness and reduced modulus, as well as the optical transmission in the 1-16 μm window, have been measured as a function of time spent in the corrosive solution. It was found that even if the glass reacts at room temperature, its optical transparency was barely affected. Nevertheless, the durability of GeSe4 was found to be drastically affected by an increase of both temperature and pH. Furthermore, pure selenium nanoparticles were form…
Enhancement of the Spin Pumping Effect by Magnon Confluence Process in YIG/Pt Bilayers
2019
The experimental investigation of the spin pumping process by dipolar‐exchange magnons parametrically excited in in‐plane magnetized yttrium iron garnet/platinum bilayers is presented. The electric voltage generated in the platinum layer via the inverse spin Hall effect (ISHE) results from contributions of two opposite spin currents formed by the longitudinal spin Seebeck effect and by the spin pumping from parametric magnons. In the field‐dependent measurements of the spin pumping‐induced component of the ISHE‐voltage, a clearly visible sharp peak is detected at high pumping powers. It is found that the peak position is determined by the process of confluence of two parametrically excited …
Color centers in diamond as novel probes of superconductivity
2018
Magnetic imaging using color centers in diamond through both scanning and wide-field methods offers a combination of unique capabilities for studying superconductivity, for example, enabling accurate vector magnetometry at high temperature or high pressure, with spatial resolution down to the nanometer scale. The paper briefly reviews various experimental modalities in this rapidly developing nascent field and provides an outlook towards possible future directions.
Positron trapping defects in free-volume investigation of Ge–Ga–S–CsCl glasses
2016
Abstract Evolution of free-volume positron trapping defects caused by crystallization process in (80GeS 2 –20Ga 2 S 3 ) 100−х (СsCl) x , 0 ≤ x ≤ 15 chalcogenide-chalcohalide glasses was studied by positron annihilation lifetime technique. It is established that CsCl additives in Ge–Ga–S glassy matrix transform defect-related component spectra, indicating that the agglomeration of free-volume voids occurs in initial and crystallized (80GeS 2 –20Ga 2 S 3 ) 100−х (СsCl) x , 0 ≤ x ≤ 10 glasses. Void fragmentation in (80GeS 2 –20Ga 2 S 3 ) 85 (СsCl) 15 glass can be associated with loosing of their inner structure. Full crystallization in each of these glasses corresponds to the formation of defe…
Towards highly accurate ab initio thermochemistry of larger systems: benzene.
2011
The high accuracy extrapolated ab initio thermochemistry (HEAT) protocol is applied to compute the total atomization energy (TAE) and the heat of formation of benzene. Large-scale coupled-cluster calculations with more than 1500 basis functions and 42 correlated electrons as well as zero-point energies based on full cubic and (semi)diagonal quartic force fields obtained with the coupled-cluster singles and doubles with perturbative treatment of the triples method and atomic natural orbital (ANO) triple- and quadruple-zeta basis sets are presented. The performance of modifications to the HEAT scheme and the scaling properties of its contributions with respect to the system size are investiga…
Unravelling the kinetics and molecular mechanism of the degenerate Cope rearrangement of bullvalene
2020
The kinetics and molecular mechanism of the gas phase degenerate Cope rearrangement (DCR) of bullvalene have been investigated by applying quantum mechanical calculations. Highly accurate energies (CBS-QB3 and CBS-APNO) and RRKM calculations were employed to study the kinetics and ‘fall-off’ behavior. It was found that the DCR of bullvalene (C3v) occurs through a bishomoaromatic transition structure (C2v) with an energy barrier of ∼49 kJ mol−1. The calculated activation energy and enthalpy were in good agreement with the available values in the literature, but lower than those of common Cope rearrangement; this result is related to the high stabilization energy due to the interaction of the…
pKa at Quartz/Electrolyte Interfaces.
2016
Acidity of silanol sites at the crystalline quartz/aqueous electrolyte (NaCl, NaI, KCl) interfaces are calculated from ab initio molecular dynamics simulations. pKa’s are found to follow a combination of the cationic and anionic Hofmeister series in the order pKa(neat solution) < pKa(NaCl) < pKa(NaI) < pKa(KCl), in agreement with experimental measurements. Rationalization of this ranking is achieved in terms of the microscopic local solvation of the protonated silanols and their conjugated bases, the silanolates SiO–. The change in the pKa is the result of both water destructuring by alkali halides, as well as of the specific cation/SiO– interaction, depending on the electrolyte. M…
Palladium-catalyzed amination of aryl dibromides with secondary amines: synthetic and mechanistic aspects
1999
Abstract Diaminobenzenes are obtained starting from m- and p-dibromobenzenes and secondary amines in the presence of Pd(dba)2/P(o-tolyl)3and sodium tert-butoxide in moderate to good yields. Reductive dehalogenation of aryl dibromides is a major side reaction under these conditions. The study of this reaction has shown that the formation of reductive dehalogenation products occurs according to two independent ways. The first one proceeds via the well-known β-hydride elimination from amido-coordinated palladium complexes. The second one involves the formation of hydrido palladium complexes from amino-coordinated derivatives. Although our results do not allow us to propose a detailed mechanist…
Assembling Halogen-Bonded Capsules via Cation Exchange
2017
Dr. Lotta Turunen is currently a postdoctoral researcher within Acad. Prof. Kari Rissanen's research group at the University of Jyvaskyla in Finland. Under his supervision, she obtained her MSc in organic chemistry and completed her PhD in chemistry in late September 2017. Her research focused on designing, synthesizing, and characterizing halogen-bonded supramolecular assemblies, capsules, and cages.