Materials Literature
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CASPT2 calculations are performed on the dodecahedral and square antiprismatic isomers of the [Mo(CN)(8)](4)(-) and [W(CN)(8)](4)(-) complexes. The high-energy experimental bands above 40000 cm(-)(1) are assigned to MLCT transitions. The experimental observed trend of the extinction coefficients for the molybdenum and…
Abstract Soybean oil/epoxy‐based composites are prepared by solid freeform fabrication (SFF) methods. SFF methods built materials by the repetitive addition of thin layers. The mixture of epoxidized soybean oil and epoxy resin is modified with di‐, tri‐, or polyethylene amine gelling agent to solidify the materials un…
The UV/Vis, infrared absorption, and Raman scattering spectra of 3',4'-dibutyl-5,5"-bis(dicyanomethylene)-5,5"-dihydro-2,2':5',2"-terthiophene have been analyzed with the aid of density functional theory calculations. The compound exhibits a quinoid structure in its ground electronic state and presents an intramolecul…
The study of nanoscale materials with well-controlled size and shape can be used to learn more about critical length scales for numerous physical and chemical phenomena in solids and extended systems. 1,2 Small nanocrystals (below 5-nm diameter) have been shown to exhibit fully reversible single-domain structural phas…
Layered aluminosilicates, including synthetic fluorine mica and natural montmorillonite (MMT), were intercalated with poly(oxypropylene)-polyamine quaternary salts with a 230-5000 molecular weight range. The X-ray basal spacing of these silicates had been expanded from 13.5 to 83.7 A for the synthetic mica and to 92.0…
High-quality, melt-grown ZnO crystals are reported. The reflection and emission spectra of the melt-grown samples are compared with the same spectra from high-quality, vapor-grown ZnO crystals. We isolate the reflection and emission spectra predominantly related to the intrinsic properties associated with the wurtzite…
Structural, magnetic and transport studies have been carried out on (La0.7−2xEux)(Ca0.3Srx)MnO3 (0.05⩽x⩽0.25) compounds forming in a distorted orthorhombic structure (space group Pnma, No. 62). The Eu and Sr substitutions avoid any average A-site cation size disparity throughout the series. However, increasing both th…
Magnetostriction is a phenomenon observed in all ferromagnetic materials. It couples elastic, electric, magnetic and in some situations also thermal fields and is of great industrial interest for use in sensors, actuators, adaptive or functional structures, robotics, transducers and MEMS. In this work, the governing e…
The phenomenon of sonoluminescence has been known for over 60 years but it is only over the last few years that a better understanding of its origins has emerged. In part the discovery of single bubble sonoluminescence, just over 10 years ago, has been a major contributor to the theoretical advances that have been mad…
We use first principles calculations to study the energy and magnetic moment of MnSb and MnBi in the (equilibrium) nickel arsenide, zinc-blende, and tetragonally distorted zinc-blende structures. We find that the zinc-blende structure is mechanically unstable, i.e., the energy is a relative maximum for $c/a=1$ at fixe…
Negatively charged carboxylate-functionalized mixed monolayer protected clusters (MMPCs) effectively bind and inhibit alpha-chymotrypsin based on complementary electrostatic surface recognition. We demonstrate that this binding can be disrupted by varying the ionic strength of the medium. Enzyme activity in the presen…
We present a phase-field methodology applied to the simulation of dopant redistribution in Si during an excimer laser annealing process. The kinetic model derived in the framework of the Ginsburg–Landau thermodynamic formalism is made up of three coupled equations that rule the concurrent evolution of the thermal, pha…
Porous silicon grains embedded in the phosphorus doped SiO2 matrix exhibit improved photoluminesce properties and better stability in comparison with native porous silicon samples. We have tested this material for the presence of room temperature optical amplification under femtosecond (100 fs, 395 nm) excitation. Com…
Using a micromechanics approach, we recently investigated the theoretical limits on achievable moduli in nanotube mats by stiffening of bonds. However, the waviness intrinsic to many manufacturing processes also clearly plays an important role in stiffness of these materials. To study the effect of waviness on mechani…
The spin multiplicity effects on the second hyperpolarizability (γ) are investigated for a small-size open-shell neutral conjugated model, the C 5 H 7 radical, in the doublet, quartet, and sextet states by using several ab initio molecular orbital and density functional theory methods. The spatial contributions of tot…
The incorporation of designed self-assembled supramolecular structures into devices requires deposition onto surfaces with retention of both structure and function. This remains a challenge and can present a significant barrier to developing devices using self-organizing materials. To examine the role of peripheral gr…
The adsorption of 1,2,3-triazole on silver and gold colloidal nanoparticles is studied by means of surface enhanced Raman scattering (SERS). Further information about the adsorption mechanism on silver is obtained by recording the normal Raman spectra of the Ag(I)/1,2,3-triazole coordination compound. SERS data are in…
Mesoporous titanium dioxide has been prepared using a nonionic block copolymer (Pluronic P-123) as the structure-directing agent. A detailed characterization of the TiO 2 materials so prepared indicates that a locally ordered mesostructure with high surface area and narrow pore size distribution is obtained under cont…
This article addresses the crystallization of amorphous Sb3.6Te films (40 nm thick) and 5 at. % Ge containing Sb3.6Te films (10, 20, and 40 nm thick) as studied with transmission electron microcopy using in situ annealing. These materials exhibit growth-dominated crystallization, in contrast to the usual Ge2Sb2Te5 tha…
An effective mass approximation (EMA) with finite-depth square-well potential is used to investigate the size-dependent band gap (BG) of PbS and CuBr nanoparticles embedded in different matrices. These two materials are interesting from the theoretical point of view as PbS is a low-BG material with smaller effective m…