Materials Literature
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The radial-breathing-like phonon modes (RBLMs) of the double-walled carbon nanotubes are studied in a simple analytical model, in which the interaction force constants (FCs) can be obtained analytically from the continuous model. The RBLMs frequencies are obtained by solving the dynamical matrix, and their relationshi…
We find using LSDA+U band structure calculations that the novel one-dimensional cobaltate Ca$_3$Co$_2$O$_6$ is not a ferromagnetic half-metal but a Mott insulator. Both the octahedral and the trigonal Co ions are formally trivalent, with the octahedral being in the low-spin and the trigonal in the high-spin state. The…
We present density-functional calculations for the interaction energy of monosubstituted benzene dimers. Our approach utilizes a recently developed fully nonlocal correlation energy functional, which has been applied to the pure benzene dimer and several other systems with promising results. The interaction energy as…
The nucleation and growth of single wall carbon nanotubes from a carbon-saturated catalytic particle surrounded by a single sheet of graphene is described qualitatively by using a very restricted number of elementary processes, namely Stone-Wales defects and carbon bi-interstitials. Energies of the different configura…
Phonon spectroscopy is used to investigate the mechanism of current-induced spin torques in nonmagnetic/ferromagnetic (N/F) point contacts. Magnetization excitations observed in the magneto-conductance of the point contacts are pronounced for diffusive and thermal contacts, where the electrons experience significant s…
Near-infrared broadband emission from bismuth-tantalum-codoped germanium oxide glasses was observed at room temperature when the glasses were pumped by an 808 nm laser diode. The emission band covered the O, E, S, C, and L bands (1260-1625 nm), with a maximum peak at approximately 1310 nm, a FWHM broader than 400 nm,…
Films of a symmetric A–B diblock copolymer and A-coated Au nanoparticles cast from a selective solvent for A develop a lamellar surface layer. The surface layers have a low volume fraction of nanoparticles in the A lamellae atop a substrate layer of B cylinders/spheres in an A matrix containing a larger volume fractio…
Mother-of-pearl has a three-level nanoscopic-to-macroscopic hierarchical architecture, which provides storage for organic molecules at the nanoscale. A material that mimics the hierarchical architecture and nanostorage properties of nacre emerges from the simple crystallization of potassium sulfate and poly(acrylic ac…
We report a novel Au-Ag alloy catalyst supported on mesoporous aluminosilicate Au-Ag@MCM prepared by a one-pot synthesis procedure, which is very active for low-temperature CO oxidation. The activity was highly dependent on the hydrogen pretreatment conditions. Reduction at 550-650 degrees C led to high activity at ro…
Theoretical studies on the optical properties of gold triangular prisms in solution are presented to determine how structural modifications affect the extinction spectrum. Well-defined trends in the particle extinction are found to depend on the triangular edge length and the prism thickness. Calculations performed on…
We study the dependence of the thermal conductivity of single-walled nanotubes on chirality, isotope impurity, tube length, and temperature by nonequilibrium molecular-dynamics method with accurate potentials. It is found that, contrary to electronic conductivity, the thermal conductivity is insensitive to the chirali…
Molecular dynamics simulations of nanocrystalline copper under shock loading show an unexpected ultrahigh strength behind the shock front, with values up to twice those at low pressure. Partial and perfect dislocations, twinning, and debris from dislocation interactions are found behind the shock front. Results are in…
Unique single-crystalline octahedral Cu2O nanocages (see Figure) are synthesized in solution by the catalytic reduction of copper tartrate complex into octahedral Cu2O nanocrystals and a subsequent spontaneous hollowing process. A wealth of colorful nanostructures with widely tunable bandgaps in the range 2.6–2.2 eV a…
The thermoelectric power of polycrystalline PbTe samples containing nanometer-sized precipitates of Pb metal is enhanced over that of bulk PbTe. Samples of PbTe containing excess Pb and Ag were prepared using conventional metallurgical heat treatments. These samples are shown, by x-ray diffraction, by microscopy, and…
Short chains and complex networks of interconnected Au nanoparticle chains (see Figure) are produced by a simple template-free approach. Optical spectroscopy and computer simulations show that surface plasmons from individual non-contacting nanoparticles are strongly coupled in the resulting 1D superstructures. These…
A phenomenological thermodynamic potential was constructed based on the properties of bulk BaTiO3 single crystals. An eighth-order polynomial of Landau-Devonshire expansion was employed. It reproduces bulk properties including the three possible ferroelectric transition temperatures and their dependence on electric fi…
Biopolymer chitosan/multiwalled carbon nanotubes (MWNTs) nanocomposites have been successfully prepared by a simple solution-evaporation method. The morphology and mechanical properties of the chitosan/MWNTs nanocomposites have been characterized with field emission scanning electron microscopy (SEM), bright field tra…
To investigate the early stages of nucleation and growth of As precipitates in GaAs grown at low substrate temperature, we make use of a self-consistent-charge density-functional based tight-binding method. Since a pair of As antisites already shows a significant binding energy which increases when more As antisites a…
We found direct experimental evidence for an orbital switching in the V 3d states across the metal-insulator transition in VO$_{2}$. We have used soft-x-ray absorption spectroscopy at the V $L_{2,3}$ edges as a sensitive local probe, and have determined quantitatively the orbital polarizations. These results strongly…
Hydroquinone mono methyl ether (HMME) is industrially a very important anti-oxidant, produced by environmentally undesirable routes. In the current studies, HMME was synthesized from hydroquinone and methanol catalyzed by various solid acids using montmorillonite clay (K10) as a support with different loadings of dode…