Theoretical analysis of magnetic coupling in sandwich clusters V_n(C_6H_6)_{n+1}

The mechanism of ferromagnetism stability in sandwich clusters V$_n$(C$_6$H$_6$)$_{n+1}$ has been studied by first-principles calculation and model analysis. It is found that each of the three types of bonds between V and benzene (Bz) plays different roles. V 3d$_{z^2}$ orbital, extending along the molecular axis, is weakly hybridized with Bz's HOMO-1 orbital to form the $\sigma$-bond. It is quite localized and singly occupied, which contributes 1$\mu_B$ to the magnetic moment but little to the magnetic coupling of neighboring V magnetic moments. The in-plane d$_{x^2-y^2}$, d$_{xy}$ orbitals are hybridized with the LUMO of Bz and constitute the $\delta$-bond. This hybridization is medium and crucial to the magnetic coupling though the $\delta$ states have no net contribution to the total magnetic moment. d$_{xz}$, d$_{yz}$ and HOMO of Bz form a quite strong $\pi$-bond to hold the molecular structure but they are inactive in magnetism because their energy levels are far away from the Fermi level. Based on the results of first-principles calculation, we point out that the ferromagnetism stability is closely related with the mechanism proposed by Kanamori and Terakura [J. Kanamori and K. Terakura, J. Phys. Soc. Jpn. 70, 1433 (2001)]. However, the presence of edge Bz's in the cluster introduces an important modification. A simple model is constructed to explain the essence of the physical picture.Comment: 16 pages, 7 figure

Transformation textures in post-perovskite: Understanding mantle flow in the D '' layer of the Earth

Deformation and texture formation in (Mg, Fe)SiO3 post perovskite (ppv) is a potential explanation for the strong seismic anisotropy that is found in the D '' layer of the Earth. However, different experimental approaches have resulted in different lattice preferred orientations (LPO) in deformed ppv that have led to ambiguity in the interpretation of deformation in the lowermost mantle. Here, we show that deformation of the analogue substance CaIrO3 during a phase transformation from perovskite to ppv leads to a transformation texture that differs from the CaIrO3 ppv deformation texture but resembles the results from ppv deformation experiments in diamond anvil cells. Assuming material spreading parallel to the core-mantle boundary, our results predict a widespread shear wave splitting with fast horizontal S-waves, which is compatible with seismic studies. Downwelling material that undergoes a phase transformation may develop a transformation texture that would locally result in vertically polarized fast S-waves. Citation: Walte, N. P., F. Heidelbach, N. Miyajima, D. J. Frost, D. C. Rubie, and D. P. Dobson (2009), Transformation textures in post-perovskite: Understanding mantle flow in the D '' layer of the Earth, Geophys. Res. Lett., 36, L04302, doi: 10.1029/2008GL036840

Quaternionic Monopoles

We present the simplest non-abelian version of Seiberg-Witten theory: Quaternionic monopoles. These monopoles are associated with Spin^h(4)-structures on 4-manifolds and form finite-dimensional moduli spaces. On a Kahler surface the quaternionic monopole equations decouple and lead to the projective vortex equation for holomorphic pairs. This vortex equation comes from a moment map and gives rise to a new complex-geometric stability concept. The moduli spaces of quaternionic monopoles on Kahler surfaces have two closed subspaces, both naturally isomorphic with moduli spaces of canonically stable holomorphic pairs. These components intersect along Donaldsons instanton space and can be compactified with Seiberg-Witten moduli spaces. This should provide a link between the two corresponding theories. Notes: To appear in CMP The revised version contains more details concerning the Uhlenbeck compactfication of the moduli space of quaternionic monopoles, and possible applications are discussed. Attention ! Due to an ununderstandable mistake, the duke server had replaced all the symbols "=" by "=3D" in the tex-file of the revised version we sent on February, the 2-nd. The command "\def{\ad}" had also been damaged !Comment: LaTeX, 35 page

Theory of optical spectra of polar quantum wells: Temperature effects

Theoretical and numerical calculations of the optical absorption spectra of excitons interacting with longitudinal-optical phonons in quasi-2D polar semiconductors are presented. In II-VI semiconductor quantum wells, exciton binding energy can be tuned on- and off-resonance with the longitudinal-optical phonon energy by varying the quantum well width. A comprehensive picture of this tunning effect on the temperature-dependent exciton absorption spectrum is derived, using the exciton Green's function formalism at finite temperature. The effective exciton-phonon interaction is included in the Bethe-Salpeter equation. Numerical results are illustrated for ZnSe-based quantum wells. At low temperatures, both a single exciton peak as well as a continuum resonance state are found in the optical absorption spectra. By contrast, at high enough temperatures, a splitting of the exciton line due to the real phonon absorption processes is predicted. Possible previous experimental observations of this splitting are discussed.Comment: 10 pages, 9 figures, to appear in Phys. Rev. B. Permanent address: [email protected]

Contactless electrical conductivity measurement of metallic submicron-grain material: Application to the study of aluminum with severe plastic deformation

We measured the electrical conductivity σ of aluminum specimen consisting of submicron-grains by observing the AC magnetic susceptibility resulting from the eddy current. By using a commercial platform for magnetic measurement, contactless measurement of the relative electrical conductivity σn of a nonmagnetic metal is possible over a wide temperature (T) range. By referring to σ at room temperature, obtained by the four-terminal method, σn(T) was transformed into σ(T). This approach is useful for cylinder specimens, in which the estimation of the radius and/or volume is difficult. An experiment in which aluminum underwent accumulative roll bonding, which is a severe plastic deformation process, validated this method of evaluating σ as a function of the fraction of high-angle grain boundaries

Direct Comparison of Manganese Detoxification/Efflux Proteins and Molecular Characterization of ZnT10 as a Manganese Transporter

Manganese (Mn) homeostasis involves coordinated regulation of specific proteins involved in Mn influx and efflux. However, the proteins that are involved in detoxification/efflux have not been completely resolved, nor has the basis by which they select their metal substrate. Here, we compared six proteins, which were reported to be involved in Mn detoxification/efflux, by evaluating their ability to reduce Mn toxicity in chicken DT40 cells, finding that human ZnT10 (hZnT10) was the most significant contributor. A domain swapping and substitution analysis between hZnT10 and a zinc-specific transporter hZnT1 showed that residue N43, which corresponds to the His residue constituting the potential intramembranous zinc coordination site in other ZnT transporters, is necessary to impart hZnT10's unique Mn mobilization activity; residues C52 and L242 in transmembrane domains II and V play a subtler role in controlling the metal specificity of hZnT10. Interestingly, the H->N reversion mutant in hZnT1 conferred Mn transport activity and loss of zinc transport activity. These results provide important information about Mn detoxification/efflux mechanisms in vertebrate cells as well as the molecular characterization of hZnT10 as a Mn transporter

Susceptibility of hamsters to clostridium difficile isolates of differing toxinotype

Clostridium difficile is the most commonly associated cause of antibiotic associated disease (AAD), which caused ~21,000 cases of AAD in 2011 in the U.K. alone. The golden Syrian hamster model of CDI is an acute model displaying many of the clinical features of C. difficile disease. Using this model we characterised three clinical strains of C. difficile, all differing in toxinotype; CD1342 (PaLoc negative), M68 (toxinotype VIII) and BI-7 (toxinotype III). The naturally occurring non-toxic strain colonised all hamsters within 1-day post challenge (d.p.c.) with high-levels of spores being shed in the faeces of animals that appeared well throughout the entire experiment. However, some changes including increased neutrophil influx and unclotted red blood cells were observed at early time points despite the fact that the known C. difficile toxins (TcdA, TcdB and CDT) are absent from the genome. In contrast, hamsters challenged with strain M68 resulted in a 45% mortality rate, with those that survived challenge remaining highly colonised. It is currently unclear why some hamsters survive infection, as bacterial and toxin levels and histology scores were similar to those culled at a similar time-point. Hamsters challenged with strain BI-7 resulted in a rapid fatal infection in 100% of the hamsters approximately 26 hr post challenge. Severe caecal pathology, including transmural neutrophil infiltrates and extensive submucosal damage correlated with high levels of toxin measured in gut filtrates ex vivo. These data describes the infection kinetics and disease outcomes of 3 clinical C. difficile isolates differing in toxin carriage and provides additional insights to the role of each toxin in disease progression

The effect of potassium on aluminous phase stability in the lower mantle

The aluminous calcium-ferrite type phase (CF) and new aluminous phase (NAL) are thought to hold the excess alumina produced by the decomposition of garnet in MORB compositions in the lower mantle. The respective stabilities of CF and NAL in the nepheline-spinel binary (NaAlSiO4–MgAl2O4) are well established. However with the addition of further components the phase relations at lower mantle conditions remain unclear. Here we investigate a range of compositions around the nepheline apex of the nepheline-kalsilite-spinel compositional join (NaAlSiO4–KAlSiO4–MgAl2O4) at 28–78 GPa and 2000 K. Our experiments indicate that even small amounts of a kalsilite (KAlSiO4) component dramatically impact phase relations. We find NAL to be stable up to at least 71 GPa in potassium-bearing compositions. This demonstrates the stabilizing effect of potassium on NAL, because NAL is not observed at pressures above 48 GPa on the nepheline-spinel binary. We also observe a broadening of the CF stability field to incorporate larger amounts of potassium with increasing pressure. For pressures below 50 GPa only minor amounts ($$<0.011(1)\frac{K}{K+Na+Mg}$$) of potassium are soluble in CF, whereas at 68 GPa, we find a solubility in CF of at least $$0.088(3)\frac{K}{K+Na+Mg}$$. This indicates that CF and NAL are suitable hosts of the alkali content of MORB compositions at lower mantle conditions. For sedimentary compositions at lower mantle pressures, we expect K-Hollandite to be stable in addition to CF and NAL for pressures of 28–48 GPa, based on our simplified compositions