Materials Literature
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Nonlocal gradient corrected density functional theory was used to determine the optimal positions of the protons and their relative affinity in the secondary structure of phosphotungstic acid. First, a body centered cubic structure associated with the hexahydrate was incorporated into the model. The desorption energie…
Large diameter single wall carbon nanotubes exist with both round right cylinder and barbell-like flattened cross sections. Using an adaptive intermolecular reactive bond order potential, we examine the characteristics of both configurations by using molecular dynamics simulations. We then continue to examine the dyna…
Abstract A new sodium molybdate, Na 6 Mo 11 O 36 , has been synthesized, and its crystal structure was determined by single crystal X‐ray diffraction (space group P‐1 ; a = 7.2722(6)Å, b = 22.376(1)Å, c = 9.6686(8)Å, α = 89.98(1)°, β = 112.12(1)°, γ = 90.29(1)°; Z = 2). The compound can be considered as a new structur…
We demonstrate theoretically that modification of the acoustic phonon spectrum in semiconductor heterostructures with large acoustic impedance mismatch between the core and cladding layers may lead to strong phonon depletion in the core layer. The latter is achieved if the heterostructure parameters are properly tuned…
Abstract Recent developments in polymer nanocomposites have led to improvements in conventional short‐term, but the long‐term mechanical properties have received little attention. The objective of the present study was to characterize the effect of nanoparticles on the fatigue crack initiation and propagation mechanis…
BACKGROUND: Liposomal encapsulation of doxorubicin has been shown to reduce nonspecific delivery of this agent to normal tissue and to increase specific delivery to malignant cells. On the basis of doxorubicin's demonstrated clinical efficacy against hormone-refractory prostate carcinoma (HRPCA), the authors conducted…
The acoustic phonon transport through an asymmetric y-branch semiconductor quantum structure is investigated by use of the scattering-matrix method. It is found that the quantum structure exhibits mode-splitting behavior, resonant transmission, and the noninteger quantized thermal conductance at very low temperatures.…
A new zirconium-containing polyoxotungstate [{W 5 O 18 Zr(μ-OH)} 2 ] 6- 2 was prepared by alkalinization of a solution of the monomeric form [W 5 O 18 Zr(H 2 O)] 2- 1 . The crystal structure of ( n Bu 4 N) 6 [{W 5 O 18 Zr(μ-OH)} 2 ]·2H 2 O (monoclinic; space group C 2/ c; a = 26.086, b = 17.018, c = 32.891 Å; β = 112.…
The spreading of one- and two-component polymer nanodroplets is studied using molecular dynamics simulation in a cylindrical geometry. The droplets consist of polymer chains of length 10, 40, and 100 monomers per chain described by the bead-spring model spreading on a flat surface with a surface-coupled Langevin therm…
We develop a phenomenological model describing the structural and topological effects of the disorder in hydrogenated amorphous carbons (a-C:H), through the analysis of the Raman G-peak width and the optical absorption spectra, providing information on the densities of electronic π ad π* states (πDOS). We show that th…
Zinc and palladium tetracyclic aromatic complexes lying structurally between tetraazaporphyrin (TAP) and phthalocyanine (Pc), that is, monobenzo-, adjacently dibenzo-, oppositely dibenzo-, and tribenzo-fused TAPs, have been prepared, and their electronic structures investigated by electronic absorption, magnetic circu…
Controlled grafting of well-defined epoxide polymer brushes on the hydrogen-terminated Si(100) substrates (Si-H substrates) was carried out via the surface-initiated atom-transfer radical polymerization (ATRP) at room temperature. Thus, glycidyl methacrylate (GMA) polymer brushes were prepared by ATRP from the alpha-b…
Gold catalysts supported on γ-Al 2 O 3 (Au/γ-Al 2 O 3 ) were prepared by deposition-precipitation of aqueous HAuCl 4 and, alternatively, by deposition of Au(CH 3 ) 2 (acac) from pentane solution. The samples were characterized by in situ XANES and temperature-programmed reduction and by their performance as CO oxidati…
Abstract Recent advances in the chemistry of dimeric silsesquioxanes and metallasilsesquioxanes are reviewed. The number of metal‐free silsesquioxane dimers is still quite limited, although some promising synthetic routes have already been developed. In contrast, metallasilsesquioxanes containing two silsesquioxane li…
The delafossite phase of CuAlO2 has been prepared by ion exchange reaction at 475°C. The samples were characterized by x-ray diffraction, transmission electron microscopy, electron diffraction, transient and spectral photovoltage (PV), and diffuse reflectance spectroscopy. The produced CuAlO2 crystallites are p-type a…
We described here the self-assembling of a three-dimensional array of single-wall nanotubes (SWNTs). The distinctive choice of materials allowed for the self-assembly of SWNTs with low resistance conducting polymer links into a conducting network that when embedded into an insulating host shows no disruption of the co…
Carbon nanotubes have been grown with a sharply defined zigzag structure by introducing changes in the direction of applied electric field during dc plasma enhanced chemical vapor deposition (PECVD). The nanotubes maintain the same diameter before and after each bend while preserving the catalyst particle at the tip o…
Embedded-atom method potentials and atomistic models of coherent (010) interfaces were used to study slip across interfaces in cube-on-cube oriented Cu/Ni nanolayered materials. (111) disconnections form during slip across Cu–Ni interfaces and become significant barriers to continued deformation. A significant barrier…
In this paper a piezoelectric composite membranes were developed for charge generator to promoter bone regeneration on defects sites. Is known that the osteogenesis process is induced by interactions between biological mechanisms and electrical phenomena. The membranes were prepared by mixing Barium Titanate (BT) powd…
We have fabricated epitaxial thin films of layered cobaltite AxCoO2 (A=Sr and Ca) on sapphire substrates by rf magnetron sputtering. The grown phase in the AxCoO2 films was found to be a monoclinic β-phase of primitive layered cobaltites and the epitaxial orientation of the film could be controlled by the surface plan…