Synthesis in ionic liquids: [Bi2Te2Br](AlCl4), a direct gap semiconductor with a cationic framework

The Lewis acidic ionic liquid EMIMBr-AlCl(3) (EMIM = 1-ethyl-3-methylimidazolium) allows a novel synthetic route to the semiconducting layered metal chalcogenides halide [Bi(2)Te(2)Br](AlCl(4)) and its Sb analogue. [Bi(2)Te(2)Br](AlCl(4)) is a direct band gap, strongly anisotropic semiconductor and consists of cationic infinite layers of [Bi(2)Te(2)Br](+) and [AlCl(4)](-) anions inserted between the layers.     

Thermoelectrics from abundant chemical elements: high-performance nanostructured PbSe-PbS

We report promising thermoelectric properties of the rock salt PbSe-PbS system which consists of chemical elements with high natural abundance. Doping with PbCl(2), excess Pb, and Bi gives n-type behavior without significantly perturbing the cation sublattice. Thus, despite the great extent of dissolution of PbS in PbSe, the transport properties in this system, such as carrier mobilities and power factors, are remarkably similar to those of pristine n-type PbSe in fractions as high as 16%. The unexpected finding is the presence of precipitates ~2-5 nm in size, revealed by transmission electron microscopy, that increase in density with increasing PbS concentration, in contrast to previous reports of the occurrence of a complete solid solution in this system. We report a marked impact of the observed nanostructuring on the lattice thermal conductivity, as highlighted by contrasting the experimental values (~1.3 W/mK) to those predicted by Klemens-Drabble theory at room temperature (~1.6 W/mK). Our thermal conductivity results show that, unlike in PbTe, optical phonon excitations in PbSe-PbS systems contribute to heat transport at all temperatures. We show that figures of merit reaching as high as ~1.2-1.3 at 900 K can be obtained, suggesting that large-scale applications with good conversion efficiencies are possible from systems based on abundant, inexpensive chemical elements.     

Prediction of Oligopeptide Conformations via Deterministic Global Optimization

A deterministic global optimization method is described for identifying the global minimum potential energy conformation of oligopeptides. The ECEPP/3 detailed potential energy model is utilized for describing the energetics of the atomic interactions posed in the space of the peptide dihedral angles. Based on previous work on the microcluster and molecular structure determination [21, 22, 23, 24], a procedure for deriving convex lower bounding functions for the total potential energy function is developed. A procedure that allows the exclusion of domains of the (ø, ) space based on the analysis of experimentally determined native protein structures is presented. The reduced disjoint sub-domains are appropriately combined thus defining the starting regions for the search. The proposed approach provides valuable information on (i) the global minimum potential energy conformation, (ii) upper and lower bounds of the global minimum energy structure and (iii) low energy conformers close to the global minimum one. The proposed approach is illustrated with Ac-Ala4-Pro-NHMe, Met-enkephalin, Leu-enkephalin, and Decaglycine.     

A new approach to the Ramsey-type games and the Gowers dichotomy in F-spaces

We give a new approach to the Ramsey-type results of Gowers on block bases in Banach spaces and apply our results to prove the Gowers dichotomy in F-spaces.     

6<Emphasis Type="Italic">S</Emphasis>,8α-Dihydroxy-14,15-Dihydrocarapin (Khayanone) from the Stem Bark of <Emphasis Type="Italic">Khaya Senegalensis</Emphasis> (Meliaceae): Isolation and its Crystal Structure

Khayanone was isolated from the stem bark of African mahogany, Khaya senegalensis (Meliaceae), and characterized as 6S,8α-dihydroxy-14,15-dihydrocarapin on the basis of spectral analysis and single crystal X-ray diffraction study. The compound crystallizes in the tetragonal space group P4 ₁ 2 ₁ 2 with unit cell parameters: a = 13.2315(19) Å, c = 29.118(6) Å, Z = 8. The crystal structure has been solved by direct methods and refined to R = 0.0375 for 4552 unique reflections. The six-membered rings A and B exist in boat conformations, rings C and D in chair conformations, and the furan ring is planar. The crystal structure is stabilized by O-H···O and C-H···O interactions. This is the first report about 6S configuration of mexicanolide revealed by X-ray diffraction analysis. The configuration of oxygenated C-6 in mexicanolide-group limonoids is discussed.     

Magnetic properties of the half-metallic ferromagnet NiMnSb grown on InSb by pulsed laser deposition

We have grown films of the half-metallic ferromagnet NiMnSb on single crystals of the narrow gap semiconductor InSb by pulsed laser deposition. NiMnSb is a possible candidate for spin injection applications. The film depositions occurred at 200 °C. X-ray diffraction studies indicate a high degree of (220) texture and no secondary phases. A saturation magnetization of four Bohr magnetons, _B, at 5 K and coercive fields down to 5 Oe at 300 K indicate the good quality of the films. PACS 75.70.Ak, 81.15.Fg, 85.75.-d     

Dissipative Dynamics in Semiconductors at Low Temperature

A mathematical model is introduced which describes the dissipation of electrons in lightly doped semi-conductors. The dissipation operator is proved to be densely defined and positive and to generate a Markov semigroup of operators. The spectrum of the dissipation operator is studied and it is shown that zero is a simple eigenvalue, which makes the equilibrium state unique. Also it is shown that there is a gap between zero and the rest of its spectrum which makes the return to equilibrium exponentially fast in time.     

High performance thermoelectrics from earth-abundant materials: enhanced figure of merit in PbS by second phase nanostructures

Lead sulfide, a compound consisting of elements with high natural abundance, can be converted into an excellent thermoelectric material. We report extensive doping studies, which show that the power factor maximum for pure n-type PbS can be raised substantially to ~12 μW cm(-1) K(-2) at >723 K using 1.0 mol % PbCl(2) as the electron donor dopant. We also report that the lattice thermal conductivity of PbS can be greatly reduced by adding selected metal sulfide phases. The thermal conductivity at 723 K can be reduced by ~50%, 52%, 30%, and 42% through introduction of up to 5.0 mol % Bi(2)S(3), Sb(2)S(3), SrS, and CaS, respectively. These phases form as nanoscale precipitates in the PbS matrix, as confirmed by transmission electron microscopy (TEM), and the experimental results show that they cause huge phonon scattering. As a consequence of this nanostructuring, ZT values as high as 0.8 and 0.78 at 723 K can be obtained for nominal bulk PbS material. When processed with spark plasma sintering, PbS samples with 1.0 mol % Bi(2)S(3) dispersion phase and doped with 1.0 mol % PbCl(2) show even lower levels of lattice thermal conductivity and further enhanced ZT values of 1.1 at 923 K. The promising thermoelectric properties promote PbS as a robust alternative to PbTe and other thermoelectric materials.