CsMBi(3)Te(6) and CsM(2)Bi(3)Te(7) (M = Pb, Sn): new thermoelectric compounds with low-dimensional structures

The new materials CsPbBi(3)Te(6) and CsPb(2)Bi(3)Te(7) were discovered through reactions of CsBi(4)Te(6) with PbTe, whereas the isostructural materials CsSnBi(3)Te(6) and CsSn(2)Bi(3)Te(7) were discovered through corresponding reactions with SnTe. The compounds can also be prepared from stoichiometric mixtures of Cs(2)Te, Pb (Sn), Bi, and Te. The crystal structures show a layered architecture of NaCl-type slabs alternating with layers of Cs atoms. This group of compounds offers a new quaternary system, Cs-M-Bi-Te (M = Pb and Sn), available for thermoelectric investigations, including fine-tuning of compositions and doping.     

Sharp Spectral Asymptotics and Weyl Formula for Elliptic Operators with Non-smooth Coefficients

The aim of this paper is to give the Weyl formula for eigenvalues of self-adjoint elliptic operators, assuming that first-order derivatives of the coefficients are Lipschitz continuous. The approach is based on the asymptotic formula of Hörmander"s type for the spectral function of pseudodifferential operators having Lipschitz continuous Hamiltonian flow and obtained via a regularization procedure of nonsmooth coefficients.     

STO-3G study of uracil,thymine, 5-fluorouracil, 5-methoxyuracil,and their 4-hydroxytautomeric forms

Ab initio molecular orbital calculations with an STO -3G basis have been performed to investigate the energetics and electronic properties of some 5-substituted uracils and their 4-OH tautomer forms with R including F, CH₃, and OMe. In all cases, the diketo form is more stable. An excellent linear correlation between the calculated and experimental ionization potentials was found.     

Ubi Caritas? — Modelling beliefs about charities

In this paper we report on a project in which we explored with a number of officers from different charities their beliefs about charitable giving, and built explicit models of these beliefs so that they might be examined in a more systematic way than they can be when just talking about them. We discuss some of the issues and problems around creating and using explicit models of individuals' beliefs to share wisdom, and report some of the things that happened when we sought to do this. We suggest that our approach provides practical help with the problems of sharing views.OR has traditionally been geared to those organizations who are able and willing to pay for it; in this paper we report on an OR project in organizations to whom it has not usually been available.     

Probing short length scales with restricted diffusion in a static gradient using the CPMG sequence

We experimentally verify a new method of extracting the surface-to-volume ratio (S/V) of porous media with diffusion NMR. In contrast to the widely used pulsed field gradient (PFG) technique, which employs the stimulated echo coherence pathway, we use here the direct Carr-Purcell-Meiboom-Gill (CPMG) path. Even for high echoes, which exhibit ample attenuation due to diffusion in the field gradient, the relevant ruler length for the direct pathway is fixed by the diffusion length during a single inter-pulse spacing. The direct path, therefore, is well suited for probing shorter length scales than is possible with the conventional approach. In our experiments in a low-field static-gradient system, the direct CPMG pathway was found to be sensitive to structure an order of magnitude smaller than accessible with the stimulated-echo pathway.     

O,N,N'-trialkylisoureas as mild activating reagents for N-acylsulfonamide anchors

[chemical reaction: see text]. Prior to detachment of compounds synthesized on sulfonamide based safety-catch linkers, the molecular anchor has to be activated. This is achieved by alkylation of the nitrogen atom of the N-acylsulfonamide using different established protocols. As an addition to the existing repertoire of activating reagents, we suggest the use of O,N,N'-trialkylisoureas. Besides the demonstration of the feasibility of these mild alkylating agents for this purpose, custom-tailored novel O,N,N'-trialkylisoureas prepared from electron-deficient alcohols are reported.     

Shedding light on the structure of a photoinduced transient excimer by time-resolved diffraction

Time-resolved single-crystal diffraction performed with synchrotron radiation shows that the 53(1) micros phosphorescent state, generated in the crystalline phase of trimeric {[3,5-(CF3)(2)Pyrazolate]Cu}(3) molecules by exposure to 355 nm of light at 17 K, is due to the formation of an excimer rather than the shortening of the intramolecular Cu...Cu distances within the trimeric units, or the formation of a continuous chain of interacting molecules. One of the intermolecular Cu...Cu distances contracts by 0.56 Angstroms from 4.018(1) to 3.46(1) Angstroms;, whereas the interplanar spacing of the trimers is reduced by 0.65 Angstroms; from 3.952(1) to 3.33(1) Angstroms. Density-functional theory calculations support the formation of a Cu...Cu bond through the intermetallic transfer of a Cu 3d electron to a molecular orbital with a large 4p contribution on the reacting Cu atoms.     

All-optical switching in silicon photonic crystal waveguides by use of the plasma dispersion effect

Silicon photonic crystals offer new ways of controlling the propagation of light as well as new tools for the realization of high-density optical integration on monolithic substrates. However, silicon does not possess the strong nonlinearities that are commonly used in the dynamic control of optical devices. Such dynamic control is nevertheless essential if silicon is to provide the higher levels of functionality that are required for optical integration. We demonstrate that the combination of the refractive index change caused by the presence of photoexcited carriers, or so-called plasma dispersion, and photonic crystal properties such as photonic bandgaps, constitutes a powerful tool for active control of light in silicon integrated devices. We show close to 100% modulation depth near the photonic crystal band edge.     

Development of an odd-Z-projectile reaction for heavy element synthesis: 208Pb(64Ni,n)271Ds and 208Pb(65Cu,n)(272)111

Seven 271Ds decay chains were identified in the bombardment of 208Pb targets with 311.5 and 314.3 MeV 64Ni projectiles using the Berkeley Gas-filled Separator. These data, combined with previous results, provide an excitation function for this reaction. From these results, an optimum energy of 321 MeV was estimated for the production of (272)111 in the new reaction 208Pb(65Cu,n). One decay chain was observed, resulting in a cross section of 1.7(+3.9)(-1.4) pb. This experiment confirms the discovery of element 111 by the Darmstadt Group who used the 209Bi(64Ni,n)(272)111 reaction.     

Unprecedented oxo-titanium citrate complex precipitated from aqueous citrate solutions, exhibiting a novel bilayered Ti8O10 structural core

Aqueous titanium citrate solutions were prepared from the reaction of citric acid with titanium 2-propoxide in a range of molar ratios. Solutions containing two or fewer citrates per titanium resulted in the slow crystallization of an insoluble titanium oxo-citrate complex. Single-crystal X-ray analysis identified the species as Ti(8)O(10)(citrate)(4)(H(2)O)(12).14H(2)O.3HOPr(i)(), crystallized in the tetragonal space group I4(1)/a, with a = 30.775(7) A, c = 14.528(7) A, V = 13 759(8) A(3), and Z = 8. The trianionic citrate ligands supply both carboxylate and alkoxide coordination and stabilize the structure using simultaneous chelating and bridging modes of attachment. The compound is a neutral species, exhibiting titanium in three contrasting environments. Laser Raman microscopy and (13)C CPMAS solid-state NMR data were consistent with those of the X-ray crystal structure. When exposed to air, the crystals rapidly lost water and became a powder. The dehydrated powder was noncrystalline to X-rays and insoluble, but (13)C NMR results demonstrated retention of the carboxylate linkages.