Search results for " Coating."
showing 10 items of 2558 documents
On the Deactivation Mechanisms of Adenine–Thymine Base Pair
2012
In this contribution, the multiconfigurational second-order perturbation theory method based on a complete active space reference wave function (CASSCF/CASPT2) is applied to study all possible single and double proton/hydrogen transfers between the nucleobases in the adenine-thymine (AT) base pair, analyzing the role of excited states with different nature [localized (LE) and charge transfer (CT)], and considering concerted as well as step-wise mechanisms. According to the findings, once the lowest excited states, localized in adenine, are populated during UV irradiation of the Watson-Crick base pair, the proton transfer in the N-O bridge does not require high energy in order to populate a …
Unprecedented use of silver(I) N-heterocyclic carbene complexes for the catalytic preparation of 1,2-bis(boronate) esters.
2005
Catalytic diboration of internal and terminal alkenes with Ag(I) N-heterocyclic carbene complexes leads to 1,2-bis(boronate) esters as single intermediates, that can be oxidised towards the corresponding diols. Sanau Torrecilla, Mercedes, Mercedes.Sanau@uv.es
Chemical effect on the XPS spectra of the valence band and on O KLL and Pd MNN Auger spectra in pumice-supported catalysts
1992
X-ray photoelectron spectra of the valence band and X-ray-excited O KLL Auger transition of pumice-supported Pd and Pt catalysts have been obtained and compared to the corresponding spectra of pumice (a naturally occurring amorphous aluminosilicate). The changes observed indicate interaction between metal and support. The valence region of the catalysts consists of three large peaks: one due to the d band of the metals and the other to the O 2p non-bonding orbitals and bonding-type orbitals formed by a mixing of the atomic orbitals (O 2p, Si 3s and Si 3p) of oxygen and silicon from the support. The intensity decrease of the component due to the bonding orbitals, observed in the catalyst spe…
Spin Switching in Molecular Quantum Cellular Automata Based on Mixed-Valence Tetrameric Units
2016
In this article we focus on the study of spin effects in a single square-planar mixed-valence cell comprising two electrons and in coupled molecular cells for quantum cellular automata. Using the vibronic model we demonstrate that the polarizabilities of the cell are different in spin-singlet and spin-triplet states of the electronic pair. Based on this inference the concept of spin switching in molecular quantum cellular automata is proposed, and the conditions under which this effect is feasible are derived. In order to reveal these conditions we have performed a series of quantum-mechanical calculations of the vibronic energy levels of the isolated cell and of the cell subjected to the e…
Photomagnetic effect in a cyanide-bridged mixed-valence {FeII2FeIII2} molecular square
2012
The self-assembly of [Fe(III)(Tp)(CN)(3)](-) and [Fe(II)(bik)(2)(S)(2)](2+) affords the cyanide-bridged mixed valence {Fe(III)(2)Fe(II)(2)}(2+) molecular square, which exhibits a photomagnetic effect under laser light irradiation at low temperature and also shows thermal spin-state conversion near ambient temperature.
Spin-resolved low-energy and hard x-ray photoelectron spectroscopy of off-stoichiometric Co2MnSi Heusler thin films exhibiting a record TMR
2015
Half-metallic Co2MnSi-based Heusler compounds have attracted attention because they yield very high tunnelling magnetoresistance (TMR) ratios. Record TMR ratios of 1995% (at 4.2 K) are obtained from off-stoichiometric Co2MnSi-based magnetic tunnel junctions. This work reports on a combination of band structure calculations and spin-resolved and photon-polarisation-dependent photoelectron spectroscopy for off-stoichiometric Heusler thin films with the composition Co2Mn1.30Si0.84. Co and Mn are probed by magnetic dichroism in angle-resolved photoelectron spectroscopy at the 2p core level. In contrast to the delocalised Co 3d states, a pronounced localisation of the Mn 3d states is deduced fro…
Physical properties of (1−x)Ba0.95Pb0.05TiO3+xCo2O3 (x=0, 0.1, 0.3, 0.5, 1.0, 2.0wt%) ceramics
2015
The paper reports studies of the (1−x)Ba0.95Pb0.05TiO3 – xCo2O3 (x≤0.02) ceramics. Results of X-ray powder diffraction, dielectric, magnetic and IR measurements, as well as ab initio simulations are presented. The Co-doping induces small decrease of the (c/a) tetragonality of the perovskite lattice and leads to the gradual shift of the ferroelectric transition temperature from 398 K for x=0 down to 357 K for x=0.02. The conductivity activation energies are in the range 0.8–0.9 eV in agreement with the calculations. The high-temperature conductivity can be ascribed by the migration of oxygen vacancies introduced to compensate the charge deficiency due to Co3+ valence at the B-site of the per…
Surface versus bulk composition of a phosphate glass
1994
Transmission and conversion electron Mossbauer spectroscopy as well as photoelectron spectroscopy were applied to study alterations of the surface layer of an iron containing industrial phosphate glass as compared with its bulk. In the surface layer, after polishing and exposure to ambient atmosphere, Fe 2+ is partially oxidized to Fe 3+ . This oxidation, however, does not increase the O/P ratio in this layer, because it goes along with a strong leaching of network modifiers. This leaching leads to a net decrease of the O/P ratio because it overcompensates the relative oxygen increase by Fe 2+ oxidation and by uptake of water
Modelling electric field control of the spin state in the mixed-valence polyoxometalate [GeV14O40]8−
2013
International audience; : The two-electron reduced mixed-valence polyoxometalate [GeV14O40](8-) presents an unusual paramagnetic behaviour as a consequence of the partial trapping of these electrons. The effect of applying an electric field is that of inducing antiferromagnetic coupling between the two delocalized electronic spins.