Materials Literature
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Reduced symmetry phthalocyanines are finding use in an increasing number of industrial applications. A detailed understanding of the electronic structure of the pi-system will greatly facilitate the design of new complexes, which fit the specifications required in many of these emerging high technology fields. NMR, el…
The influence of aliphatic alcohols, sodium dodecyl sulfate and sodium chloride on the intensity of sonoluminescence (SL) generated by 3.5-ms pulses of 20-kHz and 515-kHz ultrasound in air-saturated aqueous solutions has been examined. The water-soluble solutes were found to affect the SL quite differently at the two…
Since their discovery in 1988, the BIMEVOXes have been the subject of significant research due to their high oxide ion conductivity at relatively low temperatures. The development of these materials is briefly reviewed. The defect structure of the BIMEVOXes is discussed and used to construct general defect equations f…
This paper reports the synthesis, structures, and magnetic and optical properties of a series of gadolinium(III) (1a-4a) and europium(III) (1b-4b) complexes with nitronyl or imino nitroxide radicals. The crystal structures of compounds 1a and 1b consist of [Ln(III)(radical)(2)(NO(3))(3)] entities in which the gadolini…
A fast method for fitting model electron densities into EM reconstructions is presented. The methodology was inspired by the molecular-replacement technique, adapted to take into account phase information and the symmetry imposed during the EM reconstruction. Calculations are performed in reciprocal space, which enabl…
HSP47 is a collagen-specific molecular chaperone that specifically recognizes and binds to the triple helical domain of various types of collagens. Here we report the cloning of the entire coding region of a novel collagen-like protein by yeast two-hybrid screening of a 17.5-day whole mouse embryo cDNA library using H…
The formation of homopolymer and block copolymer brushes grafted from Au and Si (SiO x ) surfaces via living anionic surface-initiated polymerization (LASIP) is described. The initiator precursor 1,1-diphenylethylene (DPE) was functionalized with alkylsilane or alkylthiol and grafted onto planar Si wafer and Au surfac…
Well-defined amphiphilic telechelics incorporating polyhedral oligosilsesquioxane (POSS) were synthesized by direct urethane linkage between the diol end groups of poly(ethylene glycol) (PEG) homopolymers and the monoisocyanate group of POSS macromers. The hydrophobicity of the amphiphilic telechelics was varied by us…
First-principles pseudopotential density-functional calculations for pentacene and anthracene are used to obtain atomic structures, cohesive energies, and surface energies for the low index surfaces. For pentacene, calculations predict that the (001) surface has a much lower surface energy than the other surfaces. Fro…
Although polyamide “nylon 6” polymer is an important industrial material, there remain many questions about the details of the various structures and the conversion between them. Using the MSXX force field (developed previously from ab initio quantum calculations), we predict the crystal structures, folds, and lamella…
The structure of the pseudo-binary mercury chalcogenide alloy HgSe0.7S0.3 has been studied by means of X-ray and neutron powder diffraction at pressures up to 8.5 GPa. A phase transition from the cubic zinc blende structure to the hexagonal cinnabar structure was observed at P ~ 1 GPa. A phenomenological model of this…
Insertion of a resistive contact between a ferromagnetic metal and a semiconductor microstructure is of critical importance for achieving efficient spin injection into a semiconductor. However, the equations of the diffusion theory are rather cumbersome for the junctions including such contacts. A technique based on d…
Local-density-functional method is used to study the electronic properties of single-wall carbon nanotubes with very small diameters of about $4\mathrm{\AA{}},$ which have recently been synthesized inside zeolite channels. Our calculated results indicate that both the (5,0) and (3,3) tubes are metallic, while the (4,2…
We investigate the effects of strain on a crystal surface close to the bulk melting temperature T_m, where surface melting usually sets in. Strain lowers the bulk melting point, so that at a fixed temperature below but close to T_m the thickness of the quasi-liquid film is expected to grow with strain, irrespective of…
Computer simulations of bubble oscillations are performed under conditions of multibubble sonoluminescence (MBSL) in water for various ultrasonic frequencies. The range of the ambient bubble radius for sonoluminescing bubbles narrows as the ultrasonic frequency increases; at 20 kHz it is 0.1-100 microm while at 1 MHz…
The Heusler alloy ${\mathrm{Co}}_{2}\mathrm{MnSi}$ is predicted to be a half-metallic ferromagnet and thus is considered a promising candidate for incorporation into spintronic devices. Recent theoretical calculations have shown that antisite disorder of a few percent in some Heuslers can destroy half metallicity, emp…
There is great interest in using single-walled carbon nanotubes (SWNTs) as nanoscale probes and sensors in biological electronics and optical devices because the electronic and optical properties of SWNTs are extremely sensitive to the surrounding environments. A well-controlled modification of SWNT surfaces may provi…
A pH above 9.0 was essential for the formation of wurtzite zinc oxide (ZnO) in aqueous solution systems. The addition of complexing agents to decrease the deposition rate was required for the direct growth of ZnO on the surface of substrates through heterogeneous nucleation. The nucleation of the crystals was promoted…
Electrospun fibers were produced using a variety of solvents to investigate the influence of polymer/solvent properties on the fiber surface morphology. Electrospinning is a novel processing technique for the production of fibers with diameters in the range of a few nanometers to tens of micrometers. We have been able…
PbSeTe-based quantum dot superlattice structures grown by molecular beam epitaxy have been investigated for applications in thermoelectrics. We demonstrate improved cooling values relative to the conventional bulk (Bi,Sb)2(Se,Te)3 thermoelectric materials using a n-type film in a one-leg thermoelectric device test set…