Materials Literature
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We investigate the adsorption of a Ni monolayer on the $β$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC adsorption energies, with respect to other metals, confirmining the strong reactivi…
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The pair distribution function of solute particles determined by simulation of true mixtures with diameter ratios of 5, 10 and 20 is compared with that obtained in their representation by effective one-component fluids with pairwise additive interactions. The pair distribution function near contact is found to be over…
The ground-state electronic structure and bonding of two important laser crystals, ${\mathrm{BeAl}}_{2}{\mathrm{O}}_{4}$ and ${\mathrm{LiYF}}_{4},$ were calculated using a first-principles method based the local approximation of the density-functional theory. The results were compared with similar calculations on seve…
Solid-state exchange reactions between carbon halides and lithium acetylide catalyzed by cobalt dichloride enable the rapid synthesis of carbon nanotubes as observed by TEM. Without the catalyst, only graphite and amorphous carbon form. These reactions are self-propagating and can be initiated with a heated filament.…
The synthesis of two metal phthalocyanine monomers, GePc[OSi( n -C 6 H 13 ) 3 ] 2 and SnPc[OSi( n -C 6 H 13 ) 3 ] 2, and two μ-oxo-bridged dimers, ( n -C 6 H 13 ) 3 SiOSiPcOGePcOSi( n -C 6 H 13 ) 3 and ( n -C 6 H 13 ) 3 SiOSiPcOSnPcOH, are described. The ground-state absorption spectra and excited-state dynamics of th…
Point defects of opposite signs can alternately nucleate on the -1/2 disclination line that forms near the free surface of a confined nematic liquid crystal. We show the existence of metastable configurations consisting of periodic repetitions of such defects. These configurations are characterized by a minimal interd…
Principal component analysis (PCA) has been used to analyse mass spectral peptide profiles obtained from the enzymatic digestion of standard protein mixtures. Scores and loadings plots clearly revealed peptide fragments that differentiated one protein mixture from another. Peptide map search results identified with a…
One-step hydroxylation of benzene to phenol by N 2 O has been performed over structured catalytic beds made of ZSM-5 coatings on stainless steel grids. The catalysts demonstrated high activity with a selectivity toward phenol formation of 98%. A detailed kinetic study was carried out with a variation in reactant conce…
New phenanthroline-appended cholesterol organic gelator 1 was synthesized. It was shown from the gelation test that it acts as a versatile gelator of organic fluids such as DMSO, DMF, 1-propanol, acetic acid, etc. The sol−gel polymerization of tetraethoxysilane (TEOS) was carried out using the 1 + acetic acid gel. The…
The microstructure of segmented block copoly(ether esters) composed of poly(tetramethylene oxide) (PTMO) “soft” blocks and poly(butylene terephthalate) (PBT) “hard” blocks was investigated. A variety of analytical techniques, including 13 C solid-state NMR, infrared spectroscopy, dynamical mechanical analysis, dielect…
STM spectroscopy on the organic superconductor $\ensuremath{\kappa}\ensuremath{-}(\mathrm{BEDT}\ensuremath{-}\mathrm{TTF}{)}_{2}\mathrm{Cu}(\mathrm{NCS}{)}_{2}$ has been performed in the superconducting state with the use of single crystals. The anisotropy of the superconducting gap has been investigated both on the $…
The recently-discovered MgB2 super-conductor has a transition temperature Tc approaching 40K, placing it intermediate between the families of low and high temperature super-conductors (LTS and HTS). In practical applications, super-conductors are permeated by quantised magnetic flux vortices, and when a current flows…
A theory for spin and lattice couplings to the electronic states in high-T$_C$ oxides is presented, with HgBa$_2$CuO$_4$ as an example. A simple analytical model suggests that the barrel band is sensitive to potential perturbations with long-range Fourier components, and that gaps can be opened at the Fermi energy. Th…
The first direct evidence that Ti atoms are not equally distributed in the 12 crystallographically independent T sites of the MFI framework is presented on the basis of neutron diffraction data collected at the HRPD instrument of the ISIS pulsed neutron source. We found strong evidence indicating that T6, T7, and T11…
We have used transmission ellipsometry to perform a comprehensive study of the glass transition temperature T(g) of freely standing polystyrene films. Six molecular weights M(w), ranging from 575 x 10(3) to 9100 x 10(3), were used in the study. For each M(w) value, large reductions in T(g) (as much as 80 degrees C bel…
We study the formulation of bond-orientational order in an arbitrary two-dimensional geometry. We find that bond-orientational order is properly formulated within the framework of differential geometry with torsion. The torsion reflects the intrinsic frustration for two-dimensional crystals with arbitrary geometry. Wi…
We report an epitaxial growth of LCMO (La2/3Ca1/3MnO3) film on Si by using a highly conducting diffusion barrier layer of TiN. In order to achieve epitaxial growth of LCMO films, MgO, and SrTiO3 films were used as intermediate layers between LCMO and TiN layers. The results have indicated that the properties of LCMO f…
First-principles total energy calculations of the 2-nm clusters seen in high-perfection Al (72)Ni(20)Co(8) decagonal quasicrystals demonstrate that chemical ordering between Al and transition metals in the central ring is energetically highly favorable. The chemical ordering introduces extensive structure relaxation a…
Incorporation of CdSe quantum dots into a thin (<1 μm) surface shell of polymer microspheres (R∼2–4 μm) is achieved. The room-temperature emission spectra of single, hollow microcavities show several, spectrally well-separated cavity modes in the red-orange spectral range which have been assigned to high-Q whis…