Materials Literature
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Boron nitride nanotubes (BNNTs) were synthesized by a carbon-free chemical vapor deposition method using boron and metal oxide as reactants. Then SnO(2) nanoparticles were functionalized on them via a simple wet chemistry method. Detailed transmission electron microscopy (TEM) observations reveal that SnO(2) nanoparti…
Using single- and multireference approaches we have examined many of the low-lying electronic states of oxo-Mn(salen), several of which have not been explored previously. Large complete-active-space self-consistent-field (CASSCF) computations have been performed in pursuit of an accurate ordering for the lowest severa…
A water soluble, meta-linked poly(phenylene ethynylene) featuring chiral and optically active side groups based on L-alanine (mPPE-Ala) has been studied by using absorption, fluorescence, and circular dichroism spectroscopy. Studies of mPPE-Ala in methanol/water solvent mixtures show that the polymer folds into a heli…
Reduction of H(+) by TiO(2) electrons (e(TiO)(2)(-)) in aqueous colloidal solution takes place in the presence of surface metal catalysts. The catalytic reduction gives rise to adsorbed hydrogen atoms. In the presence of Pd(0) or Pt(0), material balance shows that most of the adsorbed H atoms combine to molecular hydr…
Inkjet printing of a hydrogen-peroxide-based “ink” is used to oxidize conducting polymer thin films to produce patterned organic LEDs. Picoliter droplets of hydrogen peroxide oxidize the PEDOT film, rendering well- defined areas on the electrode non- electroluminescent. The figure shows a computer-generated image and…
In this paper, we predicted the possible mechanical properties and presented the electronic structure of ${\mathrm{Zr}}_{3}{\mathrm{Al}}_{3}{\mathrm{C}}_{5}$ by means of first-principles pseudopotential total energy method. The equation of state, elastic parameters (including the full set of second order elastic coeff…
In this paper, a new method based on sol−gel process was developed to prepare polymer/carbon nanotube composites. By modifying the multiwalled carbon nanotube (MWNT) with coupling agent, MWNT was introduced into the polyurethane−urea (PU) system by chemical linkages, and a series of novel self-cross-linkable PU/MWNT c…
We have optimized the ground-state geometry of nine series of increasingly long oligomers, using six hybrid density functionals (O3LYP, B3LYP, B97-1, B98, PBE0, and BHHLYP) combined with three different atomic basis sets. In each case, the obtained bond length alternation (BLA) is compared to the corresponding MP2 val…
Abstract In this study a blue‐light‐emitting conjugated polymer, poly(9,9‐dioctylfluorene), is confined to the interlayer space of inorganic, layered metal dichalcogenide materials, metallic MoS 2 , and semiconducting SnS 2 . The nanocomposites are prepared through Li intercalation into the inorganic compound, exfolia…
At six temperatures T between 10 and 50 degrees C and at mole fractions x(g) of glycerol (0<x(g)<or=0.9) the complex (electric) permittivity epsilon(nu) of glycerol/water mixtures has been measured as a function of frequency nu between 1 MHz and 40 GHz. The spectra of the glycerol/water mixtures can be well represente…
The new europium(III) chelate [2,2',2'',2'''-[[4'-(aminobiphenyl-4-yl)-2,2':6',2''-terpyridine- 6,6''-diyl]bis(methylenenitrilo)]tetrakis(acetato)] europium(III) (ATBTA-Eu3+) and its 4,6-dichloro-1,3,5-triazinyl and succinimidyl derivatives (DTBTA and NHS-ATBTA, respectively) were synthesized and characterized. Both l…
Two functionalized dilactones with protected hydroxyl groups, benzyloxymethyl methyl glycolide ( 4a ) and benzyloxymethyl glycolide ( 4b ), were synthesized and converted to the corresponding polyesters by ring-opening polymerization in the melt (at 110 °C using benzyl alcohol and SnOct 2 as initiator and catalyst, re…
Molecular mechanics has been widely used to analytically study mechanical behaviour of carbon nanotubes. However, explicit expressions for elastic properties of carbon nanotubes are so far confined to some special cases due to the lack of fully constructed governing equations for the molecular mechanics model. In this…
In a previous study, dissipative particle dynamics simulation was used to qualitatively clarify the phase diagram of the amphiphilic molecule hexaethylene glycol dodecyl ether (C12E6). In the present study, the hydrophilicity dependence of the phase structure was clarified qualitatively by varying the interaction pote…
The need to easily and quickly count larger numbers of nanoparticles, in order to obtain statistically useful size and size-distribution data, is addressed via the use of a readily available, free, public-domain program for particle counting, NIH-Image (and 2 others derived from it, Scion Image and Image J), collectiv…
We report on lattice specific heat of bulk hexagonal GaN measured by the heat flow method in the temperature range 20-300 K and by the adiabatic method in the range 5-70 K. We fit the experimental data using two temperatures model. The best fit with the accuracy of 3 % was obtained for the temperature independent Deby…
In a previous study (Comp. Phys. Com.(2005) Vol.169, 139-143), we clarified the dependence of the phase structure on the hydrophilicity of an amphiphilic molecule by varying the interaction potential between the hydrophilic molecule and water(aAA) in a dissipative particle dynamics (DPD) simulation using the Jury mode…
We report the magnetic behavior of spinel chromite $\mathrm{Mn}{\mathrm{Cr}}_{2}{\mathrm{O}}_{4}$. Bulk $\mathrm{Mn}{\mathrm{Cr}}_{2}{\mathrm{O}}_{4}$ shows a sequence of magnetic states, i.e., paramagnetic (PM) to collinear ferrimagnetic (FM) state below ${T}_{C}\ensuremath{\sim}45\phantom{\rule{0.3em}{0ex}}\mathrm{K…
We report on a comprehensive study of the ferromagnetic moment per Mn atom in (Ga,Mn)As ferromagnetic semiconductors. Theoretical discussion is based on microscopic calculations and on an effective model of Mn local moments antiferromagnetically coupled to valence band hole spins. The validity of the effective model o…
Density functional calculations for K(0.5)Li(0.5)NbO(3) show strong A-site driven ferroelectricity, even though the average tolerance factor is significantly smaller than unity and there is no stereochemically active A-site ion. This is due to the frustration of tilt instabilities by A-site disorder. There are very la…