Materials Literature
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We performed extensive simulations accompanied by a detailed study of a two-segment size random sequential model on the line. We followed the kinetics towards the jamming state, but we paid particular attention to the characterization of the jamming state structure. In particular, we studied the effect of the size rat…
Density-functional calculations on the polar TiX(111) (X = C, N) surfaces show (i) for clean surfaces, strong Ti3d-derived surface resonances (SR's) at the Fermi level and X2p-derived SR's deep in the upper valence band and (ii) for adatoms in periods 1-3, pyramidic trends in atomic adsorption energies, peaking at oxy…
We study the structure of the energy spectra along with the character of the states participating in optical transitions in colloidal CdS quantum dots using the ab initio accuracy charge patching method combined with the folded spectrum calculations of electronic structure of thousand-atom nanostructures. In particula…
A spin-current density-functional theory (SCDFT) is introduced, which takes into account currents of the spin-density and thus currents of the magnetization in addition to the electron density, the non-collinear spin-density, and the density current, which are considered in standard current spin-density-functional the…
Abstract The poly(3,4‐dioxypyrrole) (PXDOP) family of conducting and electroactive polymers has now been developed to the point that multiple synthetic routes allow many functionalized polymers with controllable optoelectronic and redox properties. These properties, which include high conductivity, multicolor cathodic…
The experimental results in size dependence of electronic structure and optical band gap show that the nanocrystalline ZnO has two binding states which energies are lower than that of the bulk ZnO. This size dependence of binding states is associated with the number of broken bonds of the individual Zn ion, which coul…
Solar cells and optical detection devices often incorporate antireflective surfaces to reduce undesired reflection and enhance optical absorption. This letter reports a “black silicon” structure of antireflective porous silicon fabricated by using electrochemical etching. The sample has a gradient-index multilayer str…
Keep it simple: A titanium complex with a salan ligand bearing phenyl groups at C3 and C3′ is an efficient catalyst for the enantioselective epoxidation of unfunctionalized olefins with aqueous hydrogen peroxide (see scheme); furthermore, the epoxidation was stereospecific. The C3 and C3′ substituents stabilize this c…
The ins and outs of hydrogen: The hydrogen desorption from and absorption to sodium alanate (NaAlH4) supported on carbon nanofibers are significantly facilitated if its particle size is reduced from the micrometer to the nanometer range (see graph). This improvement is tentatively attributed to the minimization of the…
We present a mathematical model of the unidirectional solidification of a suspension of hard-sphere colloids. Similarity solutions are obtained for the volume fraction and temperature profiles ahead of a planar solidification front. The highly nonlinear functional dependence of the diffusion coefficient on the volume…
Based on Bardeen's perturbative approach to tunneling, we have found an expression for the current between tip and sample, which can be efficiently coded in order to perform fast ab initio simulations of STM images. Under the observation that the potential between the electrodes should be nearly flat at typical tunnel…
This paper investigates the change in contact angle of droplets of fluid containing dispersed nanoparticles (nanofluid) functionalized with thioglycolic acid molecules as a function of the concentration and size of nanoparticles, and the quality and composition of the substrate material. Bismuth telluride nanoparticle…
The effect of perpendicular electric field $(\mathbf{F})$ on optical properties of the AB-stacked few-layer graphene, made up of two, three, or four graphite sheets, is explored through the gradient approximation. In contrast to the featureless optical spectra of graphene, the low-energy absorption spectra of few-laye…
A strong violet photoluminescence (PL) band at 425nm (2.92eV) was observed from the ZnO shell layer of the Zn∕ZnO core-shell nanoparticles prepared by laser ablation in liquid media. Such violet PL decreases with increase of the shell thickness or annealing temperature, showing good controllability. Based on the elect…
Bone morphogenetic protein-2 (BMP-2) plays a key role in osteogenesis. Biomaterials used for the sustained delivery of BMP-2 in vivo have shown therapeutic benefits. In the present study, BMP-2 was loaded in porous silk fibroin scaffolds derived from silkworm cocoons (2.4 +/- 0.14 microg per scaffold). The release pro…
Uniform cubic, octahedral, and star-like copper sulfide mesocages with single-crystalline shells (see figure) are synthesized by the sulfidation of various shape-controlled Cu2O crystals into Cu2O/CuxS core/shell structures, followed by the removal of the inner Cu2O cores. Potential applications of these materials in…
We characterize the response of isolated single-wall (SWNT) and multiwall (MWNT) carbon nanotubes and nanotube bundles to static electric fields using first-principles calculations and density-functional theory. The longitudinal polarizability of SWNTs scales as the inverse square of the band gap, while in MWNTs and b…
Bulk Cu foils have been synthesized via magnetron sputtering with an average twin spacing of 5nm. Twin interfaces are of {111} type and normal to the growth direction. Growth twins with such high twin density and preferred orientation have never been observed in elemental metals. These Cu foils exhibited tensile stren…
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This paper presents results of laboratory measurements of illuminance for various angle configurations of a deflecting sheet coupled to a mirror light pipe (MLP). The target of the work is to assess whether the performance of a light pipe can be enhanced throughout the year with a deflecting sheet at zero azimuth on t…