Thermally activated intersubband scattering and oscillating magnetoresistance in quantum wells

Experimental studies of magnetoresistance in high-mobility wide quantum wells reveal oscillations which appear with an increase in temperature to 10 K and whose period is close to that of Shubnikov-de Haas oscillations. The observed phenomenon is identified as magnetointersubband oscillations caused by the scattering of electrons between two occupied subbands and the third subband which becomes occupied as a result of thermal activation. These small-period oscillations are less sensitive to thermal suppression than the large-period magnetointersubband oscillations caused by the scattering between the first and the second subbands. Theoretical study, based on consideration of electron scattering near the edge of the third subband, gives a reasonable explanation of our experimental findings.

Formation of atomic carbon chains from graphene nanoribbons

The formation of one-dimensional carbon chains from graphene nanoribbons is investigated using ab initio molecular dynamics. We show under what conditions it is possible to obtain a linear atomic chain via pulling of the graphene nanoribbons. The presence of dimers composed of two-coordinated carbon atoms at the edge of the ribbons is necessary for the formation of the linear chains, otherwise there is simply the full rupture of the structure. The presence of Stone-Wales defects close to these dimers may lead to the formation of longer chains. The local atomic configuration of the suspended atoms indicates the formation of single and triple bonds, which is a characteristic of polyynes.

Transport in disordered two-dimensional topological insulators

The transport properties of the ""inverted"" semiconductor HgTe-based quantum well, recently shown to be a two-dimensional topological insulator, are studied experimentally in the diffusive regime. Nonlocal transport measurements are performed in the absence of magnetic field, and a large signal due to the edge states is observed. This shows that the edge states can propagate over a long distance, similar to 1 mm, and therefore, there is no difference between local and nonlocal electrical measurements in a topological insulator. In the presence of an in-plane magnetic field a strong decrease of the local resistance and complete suppression of the nonlocal resistance is observed. We attribute this behavior to an in-plane magnetic-field-induced transition from the topological insulator state to a conventional bulk metal state.

Theory of near-gap second harmonic generation in centrosymmetric magnetic semiconductors: Europium chalcogenides

Second harmonic generation is strictly forbidden in centrosymmetric materials, within the electric dipole approximation. Recently, it was found that the centrosymmetric magnetic semiconductors EuTe and EuSe can generate near-gap second harmonics, if the system is submitted to an external magnetic field. Here, a theoretical model is presented, which well describes the observed phenomena. The model shows that second harmonic generation becomes efficient when the magnetic dipole oscillations between the band-edge excited states of the system, induced by the excitation light, enter the in-phase regime, which can be achieved by applying a magnetic field to the material.

Spin filtering and disorder-induced magnetoresistance in carbon nanotubes: Ab initio calculations

Nitrogen-doped carbon nanotubes can provide reactive sites on the porphyrin-like defects. It is well known that many porphyrins have transition-metal atoms, and we have explored transition-metal atoms bonded to those porphyrin-like defects inN-doped carbon nanotubes. The electronic structure and transport are analyzed by means of a combination of density functional theory and recursive Green's function methods. The results determined the heme B-like defect (an iron atom bonded to four nitrogens) is the most stable and has a higher polarization current for a single defect. With randomly positioned heme B defects in nanotubes a few hundred nanometers long, the polarization reaches near 100%, meaning they are effective spin filters. A disorder-induced magnetoresistance effect is also observed in those long nanotubes, and values as high as 20 000% are calculated with nonmagnectic eletrodes.

Electronic, structural, and transport properties of Ni-doped graphene nanoribbons

We have investigated the electronic and transport properties of zigzag Ni-adsorbed graphene nanoribbons (Ni/GNRs) using ab initio calculations. We find that the Ni adatoms lying along the edge of zigzag GNRs represent the energetically most stable configuration, with an energy difference of approximately 0.3 eV when compared to the adsorption in the middle of the ribbon. The carbon atoms at the ribbon edges still present nonzero magnetic moments as in the pristine GNR even though there is a quenching by a factor of almost five in the value of the local magnetic moments at the C atoms bonded to the Ni. This quenching decays relatively fast and at approximately 9 A from the Ni adsorption site the magnetic moments have already values close to the pristine ribbon. At the opposite edge and at the central carbon atoms the changes in the magnetic moments are negligible. The energetic preference for the antiparallel alignment between the magnetization at the opposite edges of the ribbon is still maintained upon Ni adsorption. We find many Ni d-related states within an energy window of 1 eV above and below the Fermi energy, which gives rise to a spin-dependent charge transport. These results suggest the possibility of manufacturing spin devices based on GNRs doped with Ni atoms.

Short-range structure of Pb(1-x)Ba(x)Zr(0.65)Ti(0.35)O(3) ceramic compounds probed by XAS and Raman scattering techniques

Ti K-edge x-ray absorption near-edge spectroscopy (XANES) and Raman scattering were used to study the solid solution effects on the structural and vibrational properties of Pb(1-x)Ba(x)Zr(0.65)Ti(0.35)O(3) with 0.0 < x < 0.40. Compared with x-ray diffraction techniques, which indicates that the average crystal symmetry changes with the substitution of Pb by Ba ions or with temperature variations for samples with x=0.00, 0.10, and 0.20, local structural probes such as XANES and Raman scattering results demonstrate that at local level, the symmetry changes are much less prominent. Theoretical XANES spectra calculation corroborate with the interpretation of the XANES experimental data.

4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid: X-ray and DFT-calculated structure

In the title compound, C(11)H(7)NO(4), there is a dihedral angle of 45.80 (7)degrees between the planes of the benzene and maleimide rings. The presence of O-H...O hydrogen bonding and weak C-H...O interactions allows the formation of R (3) 3(19) edge-connected rings parallel to the (010) plane. Structural, spectroscopic and theoretical studies were carried out. Density functional theory (DFT) optimized structures at the B3LYP/6-311 G(d,p) and 6-31++G(d,p) levels are compared with the experimentally determined molecular structure in the solid state. Additional IR and UV theoretical studies allowed the presence of functional groups and the transition bands of the system to be identified.

Increasing the symmetry of drug crystals: a monoclinic conformational polymorph of the platelet antiaggregating agent ticlopidine hydrochloride

Ticlopidine hydrochloride (TICLID (R)) is a platelet antiaggregating agent whose use as a potent antithrombotic pharmaceutical ingredient is widespread, even though this drug has not been well characterized in the solid state. Only the crystal phase used for drug product manufacturing is known. Here, a new polymorph of ticlopidine hydrochloride was discovered and its structure was determined. While the antecedent polymorph crystallizes in the triclinic space group P (1) over bar, the new crystal phase was solved in the monoclinic space group P2(1)/c. Both polymorphs crystallize as racemic mixtures of enantiomeric (ticlopidine)(+) cations. Detailed geometrical and packing comparisons between the crystal structures of the two polymorphs have allowed us to understand how different supramolecular architectures are assembled. It was feasible to conclude that the main difference between the two polymorphs is a rotation of about 120 degrees on the bridging bond between the thienopyridine and o-chlorobenzyl moieties. The differential o-chlorobenzyl conformation is related to changeable patterns of weak intermolecular contacts involving this moiety, such as edge-to-face Cl center dot center dot center dot pi and C-H center dot center dot center dot pi interactions in the new polymorph and face-to-face pi center dot center dot center dot pi contacts in the triclinic crystal phase, leading to a symmetry increase in the ticlopidine hydrochloride solid state form described for the first time in this study. Other conformational features are slightly different between the two polymorphs, such as the thienopyridine puckerings and the o-chlorophenyl orientations. These conformational characteristics were also correlated to the crystal packing patterns.

2-(Phenylcarbonothioylsulfanyl)acetic acid

The title compound, C(9)H(8)O(2)S(2), can be used as a chain transfer agent and may be used to control the behavior of polymerization reactions. O-H center dot center dot center dot O hydrogen bonds of moderate character link the molecules into dimers. In the crystal, the dimers are linked into sheets by C-H center dot center dot center dot O interactions, forming R(4)(2)(12) and R(2)(2)(8) edge-fused rings running parallel to [101]. There are no intermolecular interactions involving the S atoms.

N-(4-chlorophenyl)maleimide

In the title compound, C10H6ClNO2, the dihedral angle between the benzene and maleimide rings is 47.54 (9)degrees. Molecules form centrosymmetric dimers through C-H center dot center dot center dot O hydrogen bonds, resulting in rings of graph- set motif R2 2(8) and chains in the [100] direction. Molecules are also linked by C-H center dot center dot center dot Cl hydrogen bonds along [001]. In this same direction, molecules are connected to other neighbouring molecules by C-H center dot center dot center dot O hydrogen bonds, forming edge- fused R-4(4)(24) rings.

Imidazolium 4-aminobenzoate

In the title salt, C(3)H(5)N(2)(+) center dot C(7)H(6)NO(2)(-), the carboxylate group of the 4-aminobenzoate anion forms a dihedral angle of 13.23 (17)degrees with respect to the benzene ring. There are N-H center dot center dot center dot O hydrogen-bonding interactions between the anion and cation, and weak intermolecular C-H center dot center dot center dot O contacts with carboxylate O-atom acceptors of the 4-aminobenzoate anion result in extended three-dimensional R(4)(4)(22) and R(5)(6)(30) edge-fused rings along the [100], [010] and [001] directions.

Mechanistic studies of the 'blue' Cu enzyme, bilirubin oxidase, as a highly efficient electrocatalyst for the oxygen reduction reaction

The 'blue copper' enzyme bilirubin oxidase from Myrothecium verrucaria shows significantly enhanced adsorption on a pyrolytic graphite 'edge' (PGE) electrode that has been covalently modified with naphthyl-2-carboxylate functionalities by diazonium coupling. Modified electrodes coated with bilirubin oxidase show electrocatalytic voltammograms for the direct, four-electron reduction of O(2) by bilirubin oxidase with up to four times the current density of an unmodified PGE electrode. Electrocatalytic voltammograms measured with a rapidly rotating electrode (to remove effects of O(2) diffusion limitation) have a complex shape (an almost linear dependence of current on potential below pH 6) that is similar regardless of how PGE is chemically modified. Importantly, the same waveform is observed if bilirubin oxidase is adsorbed on Au(111) or Pt(111) single-crystal electrodes (at which activity is short-lived). The electrocatalytic behavior of bilirubin oxidase, including its enhanced response on chemically-modified PGE, therefore reflects inherent properties that do not depend on the electrode material. The variation of voltammetric waveshapes and potential-dependent (O(2)) Michaelis constants with pH and analysis in terms of the dispersion model are consistent with a change in rate-determining step over the pH range 5-8: at pH 5, the high activity is limited by the rate of interfacial redox cycling of the Type 1 copper whereas at pH 8 activity is much lower and a sigmoidal shape is approached, showing that interfacial electron transfer is no longer a limiting factor. The electrocatalytic activity of bilirubin oxidase on Pt(111) appears as a prominent pre-wave to electrocatalysis by Pt surface atoms, thus substantiating in a single, direct experiment that the minimum overpotential required for O(2) reduction by the enzyme is substantially smaller than required at Pt. At pH 8, the onset of O(2) reduction lies within 0.14 V of the four-electron O(2)/2H(2)O potential.

Stability of biomass-derived black carbon in soils

Black carbon (BC) may play ail important role in the global C budget, due to its potential to act as a significant sink of atmospheric CO(2). In order to fully evaluate the influence of BC oil the global C cycle, in understanding of the stability of BC is required. The biochemical stability of BC was assessed in a chronosequence of high-BC-containing Anthrosols from the central Amazon, Brazil, using a range of spectroscopic and biological methods. Results revealed that the Anthrosols had 61-80% lower (P < 0.05) CO(2) evolution per unit C over 532 days compared to their respective adjacent soils with low BC contents. No significant (P > 0.05) difference in CO(2) respiration per unit C was observed between Anthrosols with contrasting ages of BC (600-8700 years BP) Lind soil textures (0.3-36% clay). Similarly, the molecular composition of the core regions of micrometer-sized BC particles quantified by synchrotron-based Near-Edge X-ray Fine Structure (NEXAFS) spectroscopy coupled to Scanning Transmission X-ray Microscopy (STXM) remained similar regardless of their ages and closely resembled the spectral characteristics or fresh BC. BC decomposed extremely slowly to ail extent that it was not possible to detect chemical changes between Youngest and oldest samples, as also confirmed by X-ray Photoelectron Spectroscopy (XPS). Deconvolution of NEXAFS spectra revealed greater oxidation oil the surfaces of BC particles with little penetration into the core of the particles. The similar C mineralization between different BC-rich soils regardless of soil texture underpins the importance of chemical recalcitrance for the stability of BC, in contrast to adjacent soils which showed the highest mineralization in the sandiest soil. However, the BC-rich Anthrosols had higher proportions (72-90%) of C in the more stable organo-mineral fraction than BC-poor adjacent soils (2-70%), Suggesting some degree of physical stabilization. (c) 2008 Elsevier Ltd. All rights reserved.

Morphology and biology of a new Pseudopolydora (Annelida: Spionidae) species from Brazil

Adults of Pseudopolydora rosebelae sp. nov. inhabit silty tubes on muddy bottoms in shallow water in southern Brazil, states of Sao Paulo and Rio de Janeiro. They are rare and extremely delicate, attaining 20 mm long for 55 chaetigers. The worms are distinctive by their colourful yellow and black pigmentation on the anterior part of body and palps, prominent transverse hood on the dorsal anterior edge of chaetiger 3, and lack of coloured respiratory pigment in blood. Of 12 examined individuals, all were females. Oogenesis is intraovarian; oocytes develop from chaetigers 14-15 to chaetigers 24-36. Recently laid oocytes were about 150 mu m in diameter, with embryos and developing larvae found in capsules inside female tubes in March-June. Broods comprised up to 23 capsules with 400 propagules. Capsules were joined to each other in a string and each attached by a single thin stalk to the inner wall of the tube. Larvae hatched at the 4-chaetiger stage and fed on plankton. Pelagic larvae are unique among Pseudopolydora in having large ramified mid-dorsal melanophores from chaetiger 3 onwards. Competent larvae are able to settle and metamorphose at the 15-chaetiger stage, but can remain planktonic up to 18 chaetigers. They have one pair of unpigmented ocelli and three pairs of black eyes in the prostomium, unpaired ramified mid-dorsal melanophores on chaetiger 1 and on the pygidium, ramified lateral melanophores on chaetigers 5-10, prominent yellow chromatophores in the prostomium, peristomium, on dorsal and ventral sides of chaetigers and in the pygidium. Branchiae are present on chaetigers 7-10, and gastrotrochs are arranged on chaetigers 3, 5, 7 and 12. Provisional serrated bristles are present in all notopodia, and hooks are present in neuropodia from chaetiger 8 onwards. Two pairs of provisional protonephridia are present in chaetigers 1 and 2, and adult metanephridia are present from chaetiger 4.