Search results for "O2"

On the half-metallicity of Co2FeSi Heusler alloy: Point-contact Andreev reflection spectroscopy andab initiostudy

2013

Co2FeSi, a Heusler alloy with the highest magnetic moment per unit cell and the highest Curie temperature, has largely been described theoretically as a half-metal. This conclusion, however, disagrees with point contact Andreev reflection (PCAR) spectroscopy measurements, which give much lower values of spin polarization, P. Here, we present the spin polarization measurements of Co2FeSi by the PCAR technique, along with a thorough computational exploration, within the DFT and a GGA+U approach, of the Coulomb exchange U parameters for Co and Fe atoms, taking into account spin-orbit coupling. We find that the orbital contribution (mo) to the total magnetic moment (mT) is significant, since it…

Postpulse molecular alignment measured by a weak field polarization technique

2003

We report a direct nonintrusive observation of alignment and planar delocalization of ${\mathrm{C}\mathrm{O}}_{2}$ after an intense linearly polarized femtosecond laser pulse excitation. The effects are measured by a polarization technique involving a perturbative probe that itself does not induce appreciable alignment. We show that this technique allows one to measure a signal proportional to $⟨{cos}^{2}\ensuremath{\theta}⟩\ensuremath{-}1/3$, with $\ensuremath{\theta}$ the angle between the molecular axis and the laser polarization. Simulations that support this analysis allow one to characterize the experimentally observed alignment and planar delocalization quantitatively.

The rotational spectrum of 17O2 up to the THz region

2016

Abstract The investigation of the pure rotational spectrum of the 17O2 isotopic species of molecular oxygen has been extended with respect to previous investigations to the submillimeter-wave region, from 230 GHz up to 1.06 THz. The resulting spectroscopic parameters, which have an accuracy comparable to that of the constants obtained from an updated isotopic invariant fit involving data for three electronic states and six isotopologues [Yu et al. High resolution spectral analysis of oxygen. IV. Energy levels, partition sums, bandconstants, RKR potentials, Franck–Condon factors involving the X 3 Σ g − , a 1 Δ g , and b 1 Σ g + states. J Chem Phys 2014;141:174302/1–12], permit the prediction…

Use of site symmetry in supercell models of defective crystals: Polarons in CeO2

2017

The authors thank R. Merkle and G. W. Watson for stimulating discussions. E. K. also acknowledges partial financial support from the Russian Science Foundation for the study of charged defects under the project 14-43-00052. A. C. also acknowledges financial support from the University of Latvia Foundation (Arnis Riekstins's "MikroTik" donation). E. K. and D. G. express their gratitude to the High Performance Computer Centre in Stuttgart (HLRS, project DEFTD 12939) for the provided computer facilities whereas R. A. E. thanks the St. Petersburg State University Computer Center for assistance in high-performance calculations.

Cold exposure enhances fat utilization but not non-esterified fatty acids, glycerol or catecholamines availability during submaximal walking and runn…

2013

Cold exposure modulates the use of carbohydrates and fat during exercise. This phenomenon has mostly been observed in controlled cycling studies, but not during walking and running when core temperature and oxygen consumption are controlled, as both may alter energy metabolism. This study aimed at examining energy substrate availability and utilization during walking and running in the cold when core temperature and oxygen consumption are maintained. Ten lightly clothed male subjects walked or ran for 60-min, at 50% and 70% of maximal oxygen consumption, respectively, in a climatic chamber set at 0°C or 22°C. Thermal, cardiovascular, and oxidative responses were measured every 15-…

On the "Expanded" Local Mode Approach and Isotopic Eff ect (CH2D2/CH3D/CHD3) in the Methane Molecule.

2010

Earlier derived, [1] - [3], for the XY2 (C2v) and XY3 (C3v) molecules "expanded local mode model" is applied to the methane-type, XH4, molecules. Value of the ambiguity parameter, sin \_gamma, simple value of all transformation coefficients, l, are obtained for the CH4 molecule. It gives us possibility, on the one hand, 1). to derive simple relations between different spectroscopic parameters (harmonic frequencies, anharmonic parameters and vibrational tetrahedral coefficients, rotational-vibrational and rotational tetrahedral coefficients) of the CH4 molecule, and, on the other hand, 2). on the base of the general isotopic substitution theory (see, e:g:, [4]), to obtain very simple values …

Polycrystalline TiO2 impregnated with cardanol-based porphyrins for the photocatalytic degradation of 4-nitrophenol

2004

Hydrogenated cardanol (3-n-pentadecylphenol), a renewable organic resource obtained by vacuum distillation of roasted “cashew nut shell liquid” (CNSL), a by-product of the cashew industry, has been used to synthesize novel lipophilic porphyrins. Polycrystalline TiO2 impregnated with these novel “cardanol-based” porphyrins as sensitizers has been investigated in the photodegradation of 4-nitrophenol (4-NP) in aqueous suspension. The results indicated that the presence of the sensitizer enhances the photoactivity of polycrystalline bare TiO2 in the process. The activating effect was higher in the case of the Cu-complex.

Design of new porphyrin/Fe-loaded TiO2 composites for the efficient degradation of 4-nitrophenol by heterogeneous photo Fenton process

2012

Novel meso-substituted porphyrins: Synthesis, characterization and photocatalytic activity of their TiO2-based composites

2009

Abstract Two series of novel meso-substituted porphyrins, namely 5,10,15,20-tetra[4-(3-phenoxy)-propoxy]phenyl porphyrin, the structural analogue 5,10,15,20-tetra[2-(3-phenoxy)-propoxy]phenyl porphyrin and their Co(II) Cu(II) and Zn(II) complexes were synthesized. The compounds were characterized using various spectroscopic techniques and their molecular structure was proposed based on density functional theory calculations. The diverse properties of the porphyrin derivatives result from the different stereochemistry of the particular substituents at the meso site on the macrocycle and are controlled also by the coordinated metal. The 1H NMR spectrum of the free-base porphyrin showed a comp…

Synthesis and characterization of titanium dioxide and titanium dioxide–based materials

2021

Abstract The aim of the chapter is to describe some different preparation methods and characterization techniques for bare, supported, and coupled TiO2 samples used in different fields. Particular attention has been paid both to the fundamental aspects of the different TiO2 preparation and characterization methods and the practical applications that the results obtained can have. Various examples have been reported from the literature to demonstrate the usefulness that students and scientists working with TiO2-based materials in different research areas can derive from various characterizations.