Identification of Hg and shape coexistence in odd-A Hg isotopes

In-beam γ-ray transitions in ¹⁸¹Hg, the lightest odd-A Hg isotope known thus far, have been identified from fragment mass-γ and γ-γ coincidence measurements. Five prolate deformed rotational bands were placed in the level scheme. A decoupled band built on the strongly prolate deformed 1/2⁻[521] ground state was observed up to 29/2⁻. A 5/2⁻[512] configuration is suggested for a pair of strongly coupled bands displaying no signature splitting. The other two bands are also signature partner bands. They are populated with the largest intensity and exhibit splitting. They have been associated with the mixed neutron i_13/2 orbitals and are proposed to decay to an i_13/2 isomeric state associated with an oblate state.     

Flux line lattice symmetries in the borocarbide superconductor LuNi2B2C

We compare the results of small angle neutron scattering on the flux line lattice (FLL) obtained in the borocarbide superconductor LuNi₂B₂C with the applied field along the c- and a-axes. For H‖c the temperature dependence of the FLL structural phase transition from square to hexagonal symmetry was investigated. Above 10 K the transition onset field. H ₂(T), rises sharply, bending away from H _c2(T) in contradiction to theoretical predictions of the two merging. For H‖a a first order FLL reorientation transition is observed at H _tr=3–3.5 kOe. Below H _tr the FLL nearest neighbor direction is parallel to the b-axis, and above H _tr to the c-axis. This transition cannot be explained using nonlocal corrections to the London model.     

Chlorine--benzene complexes--the reliability of density functionals for non-covalent radical complexes

The structure of the chlorine atom-benzene complex has been a topic of significant controversy for more than 50 years. We have reexamined the structure of this complex with new density functional methods especially designed for non-covalent complexes, and compared the structures and energetics to those obtained using standard DFT and high accuracy composite methods. We find that the popular B3LYP functional fails to identify stationary points revealed by other functionals, and that the eta(1)-sigma complex appears to be more stable than the eta(1)-pi complex, contrary to other recent work, highlighting the careful selection of methods required in non-covalent radical systems.     

Magnetic‐Structure‐Stabilized Polarization in an Above‐Room‐Temperature Ferrimagnet

Above‐room‐temperature polar magnets are of interest due to their practical applications in spintronics. Here we present a strategy to design high‐temperature polar magnetic oxides in the corundum‐derived A₂BB′O₆ family, exemplified by the non‐centrosymmetric (R3) Ni₃TeO₆‐type Mn²⁺₂Fe³⁺Mo⁵⁺O₆, which shows strong ferrimagnetic ordering with T_C=337 K and demonstrates structural polarization without any ions with (n?1)d¹⁰ns⁰, d⁰, or stereoactive lone‐pair electrons. Density functional theory calculations confirm the experimental results and suggest that the energy of the magnetically ordered structure, based on the Ni₃TeO₆ prototype, is significantly lower than that of any related structure, and accounts for the spontaneous polarization (68 μC cm^?2) and non‐centrosymmetry confirmed directly by second harmonic generation. These results motivate new directions in the search for practical magnetoelectric/multiferroic materials.     

Stereocontrol in ene-dimerisation and trimerisation of 1-trimethylsilyl-3-phenylcyclopropene

1-Trimethylsilyl-3-phenylcyclopropene undergoes a highly stereocontrolled ene-reaction to give a dimer and further reaction leads to one or more trimers derived through two ene-reactions.     

A coupled finite volume method for the solution of flow processes on complex geometries

CFD modelling of ‘real‐life’ thermo‐fluid processes often requires solutions in complex three‐dimensional geometries, which can result in meshes containing aspects that are badly distorted. Cell‐centred finite volume methods (CC‐FV), typical of most commercial CFD tools, are computationally efficient, but can lead to convergence problems on meshes that feature cells with highly non‐orthogonal shapes. The control volume‐finite element method (CVFE) uses a vertex‐based approach and handles distorted meshes with relative ease, but is computationally expensive. A combined vertex‐based—cell‐centre technique (CFVM), detailed in this paper, allows solutions on distorted meshes where purely cell‐centred solutions procedures fail. The method utilizes the ability of the vertex‐based approach to resolve the flow field on a distorted mesh, enabling well established cell‐centred physical models to be employed in the solution of other transported quantities. The vertex‐based flow code is verified against a manufactured 3D solution and error norms are compared on meshes with various degrees of distortion. The CFVM method is validated with benchmark solutions for thermally driven flow and turbulent flow. Finally, the method is illustrated on three‐dimensional turbulent flow over an aircraft wing on a distorted mesh where purely cell‐centred techniques fail. The CFVM is relatively straightforward to embed within generic CC based CFD tools allowing it to be employed in a wide variety of processing applications. Copyright © 2006 John Wiley & Sons, Ltd.