Search results for "CONI"

Crystallographic changes and thermal properties of lanthanum?strontium ferromanganites between RT and 700 �C

2005

Abstract X-ray powder diffraction was used to determine the crystallographic changes between room temperature (RT) and 700 °C of the (La 0.8 Sr 0.2 )(Mn 1− y Fe y )O 3± δ perovskites with y =0.2, 0.5, 0.8, 1 which can be considered as possible cathode materials for the ITSOFCs. For y =0.2, the rhombohedral symmetry was preserved in the whole temperature range. For y =1, a transition from orthorhombic to rhombohedral symmetry occurred at 290 °C. The compounds with y =0.5 and 0.8 were found to be diphasic at RT by combination of both rhombohedral and orthorhombic symmetries. They became only rhombohedral at 80 and 160 °C, respectively. This reversible transition is discussed in terms of iron …

Social phenotype extended to communities: expanded multilevel social selection analysis reveals fitness consequences of interspecific interactions.

2014

In social species, fitness consequences are associated with both individual and social phenotypes. Social selection analysis has quantified the contribution of conspecific social traits to individual fitness. There has been no attempt, however, to apply a social selection approach to quantify the fitness implications of heterospecific social phenotypes. Here, we propose a novel social selection based approach integrating the role of all social interactions at the community level. We extended multilevel selection analysis by including a term accounting for the group phenotype of heterospecifics. We analyzed nest activity as a model social trait common to two species, the lesser kestrel (Falc…

Toward an Understanding of Ultrafast Electron Transfer in Photosynthesis

2008

The mechanism of electron transfer (ET) from reduced pheophytin (Pheo−) to the primary stable photosynthetic acceptor, a quinone (Q) molecule, is addressed by using high-level ab initio computations and realistic molecular models. The results reveal that the ET process involving the (Pheo−+Q) and (Pheo+Q−) oxidation states can be seen essentially as an ultrafast radiationless transition between the two hypersurfaces taking place via conical intersections (CIs) and is favoured when the topology of the interacting moieties makes possible some overlap between the lowest occupied molecular orbitals (LUMO) of the two systems. Thus, it is anticipated that large scale motions, which are difficult …

Influences of Structure and Composition on the Photoelectrochemical Behaviour of Anodic Films on Zr and Zr-20at.%Ti

2008

Abstract A photoelectrochemical investigation on anodic films of different thickness grown on sputter-deposited Zr and Zr–20 at.%Ti was carried out. The estimated optical band gap and flat band potential of thick ( U F  ≥ 50 V) anodic films were related to their crystalline structure and compared with those obtained for thinner ( U F  ≤ 8 V/SCE) anodic oxides having undetermined crystalline structure. The E g values obtained by photocurrent spectroscopy were also compared with the experimental band gap estimated by other optical ex situ techniques and with the available theoretical estimates of the zirconia electronic structures in an attempt to reconcile the wide range of band gap data rep…

ChemInform Abstract: Photoelectrochemical Characterization of Thin Anodic Oxide Films on Zirconium Metal.

2010

Abstract The effect of metal surface preparation on the properties of thin oxide films grown on zirconium in different electrolytes was investigated by photocurrent spectroscopy. Both passive layers grown by free corrosion of the samples in a solution and thin oxides grown anodically at a constant rate were investigated. The photoelectrochemical results give a complex picture of the interface, being influenced by the metal surface preparation, the solution pH and the electrode potential. A duplex structure of the films has been suggested on the basis of the photocurrent spectra, with an external hydrous layer (amorphous or strongly defective) having an optical gap ( E g 2 ~ 3 eV) lower resp…

2014

There have been a number of recent experimental investigations of the nonadiabatic relaxation dynamics of aniline following excitation to the first three singlet excited states, 1(1)ππ*, 1(1)π3s/πσ* and 2(1)ππ*. Motivated by differences between the interpretations of experimental observations, we have employed CASSCF and XMCQDPT2 calculations to explore the potential energy landscape and relaxation pathways of photoexcited aniline. We find a new prefulvene-like MECI connecting the 1(1)ππ* state with the GS in which the carbon-atom carrying the amino group is distorted out-of-plane. This suggests that excitation above the 1(1)π3s/πσ* vertical excitation energy could be followed by electronic…

Core-shifts and proper-motion constraints in the S5 polar cap sample at the 15 and 43 GHz bands

2018

We have studied a complete radio sample of active galactic nuclei with the very-long-baseline-interferometry (VLBI) technique and for the first time successfully obtained high-precision phase-delay astrometry atQband (43 GHz) from observations acquired in 2010. We have compared our astrometric results with those obtained with the same technique atUband (15 GHz) from data collected in 2000. The differences in source separations among all the source pairs observed in common at the two epochs are compatible at the 1σlevel betweenUandQbands. With the benefit of quasi-simultaneousUandQband observations in 2010, we have studied chromatic effects (core-shift) at the radio source cores with three d…

Pairing-excitation versus intruder states inNi68andZr90

2010

A discussion on the nature of the 0{sup +} states in {sup 68}Ni (Z=28, N=40) is presented and a comparison is made with its valence counterpart {sup 90}Zr (Z=40, N=50). Evidence is given for a 0{sup +} proton-intruder state at only {approx}2.2-MeV excitation energy in {sup 68}Ni, while the analogous neutron-intruder states in {sup 90}Zr reside at 4126 and 5441 keV. The application of a shell-model description of 0{sup +} intruder states reveals that many pair-scattered neutrons across N=40 have to be involved to explain the low excitation energy of the proton-intruder configuration in {sup 68}Ni.

Jet stability and the generation of superluminal and stationary components

2001

We present a numerical simulation of the response of an expanding relativistic jet to the ejection of a superluminal component. The simulation has been performed with a relativistic time-dependent hydrodynamical code from which simulated radio maps are computed by integrating the transfer equations for synchrotron radiation. The interaction of the superluminal component with the underlying jet results in the formation of multiple conical shocks behind the main perturbation. These trailing components can be easily distinguished because they appear to be released from the primary superluminal component, instead of being ejected from the core. Their oblique nature should also result in distinc…

Can coupled-cluster theory treat conical intersections?

2007

Conical intersections between electronic states are of great importance for the understanding of radiationless ultrafast relaxation processes. In particular, accidental degeneracies of hypersurfaces, i.e., between states of the same symmetry, become increasingly relevant for larger molecular systems. Coupled-cluster theory, including both single and multireference based schemes, offers a size-extensive description of the electronic wave function, but it sacrifices the Hermitian character of the theory. In this contribution, we examine the consequences of anti-Hermitian contributions to the coupling matrix element between near-degenerate states such as linear dependent eigenvectors and compl…