Materials Literature
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The adsorption of Pt(n)() (n = 1-3) clusters on the defect-free anatase TiO(2)(101) surface has been studied using total energy pseudopotential calculations based on density functional theory. The defect-free anatase TiO(2)(101) surface has a stepped structure with a step width of two O-Ti bond distances in the (100)…
The self-organization of carbon atoms close to a nickel surface, which is a process involved in the catalytic growth of carbon nanotubes, is analyzed using grand canonical Monte Carlo simulations based on a specifically designed tight-binding interaction model. This model accounts for the competition between very diff…
Drei ist noch überschaubar: Ein modularer Ansatz führte zu der elektroaktiven molekularen Verbindung 1, die aus klar abgegrenzten Elektronentransport-, Lochtransport- und Emissionseinheiten aufgebaut ist (siehe Strukturformel). Das trifunktionelle Molekül könnte sich zur Dotierung in organischen Leuchtdioden eignen, z…
Three's not a crowd: A modular approach was used to prepare 1, an electroactive molecular material that integrates distinct electron-transporting, hole-transporting, and emissive units (see picture). The trifunctional molecule holds promise for use as a dopant in organic light-emitting diodes. Moreover, the units can…
Nylon-11 was crystallized into different crystalline phases by appropriate methods. The change in the structure during heating was monitored in situ by wide-angle X-ray scattering (WAXS). The α phase obtained by precipitating nylon-11 in 1,4-butanediol started transforming into the pseudohexagonal phase on heating, bu…
Abstract Starch‐polyvinyl alcohol (PVA) blends in 2:8 wt % were prepared with various plasticizers such as polyethylene glycol (PEG‐200, PEG‐400) and glycerol. The crosslinking of starch‐PVA blends by epichlorohydrin was carried out in the presence of a plasticizer in situ. The obtained films were analyzed by Fourier…
The near-infrared (NIR) luminescent lanthanide ions, such as Er(III), Nd(III), and Yb(III), have been paid much attention for the potential use in the optical communications or laser systems. For the first time, the NIR-luminescent Ln(dbm)(3)phen complexes have been covalently bonded to the ordered mesoporous material…
We address the role of the nature of material disorder in determining the roughness of cracks which grow by damage nucleation and coalescence ahead of the crack tip. We highlight the role of quenched and annealed disorders in relation to the length scales $d$ and $ξ_c$ associated with the disorder and the damage nucle…
We derived the analytic solution of induced electrostatic potential along single wall carbon nanotubes. Under the hypothesis of constant density of states in the charge-neutral level, we are able to obtain the linear density of excess charge in an external field parallel to the tube axis.
A scanning tunneling microscopy (STM) image of a hydrogen-adsorbed Si(001) surface is studied using first-principles electron-conduction calculation. The resultant STM image and scanning tunneling spectroscopy spectra are in agreement with experimental results. The contributions of the $π$ states of bare dimers to the…
A new magnetic logic overcomes the major limitations of field programmable gate arrays while having a 50% smaller unit cell than conventional designs utilizing magnetic tunnel junctions with one Heusler alloy electrode. These show positive and negative TMR values at different bias voltages at room temperature which ge…
Pairing of oxygen holes into heavy bipolarons in the paramagnetic phase and their magnetic pair breaking in the ferromagnetic phase (the so-called current-carrier density collapse) has accounted for the first-order ferromagnetic-phase transition, colossal magnetoresistance, isotope effect, and pseudogap in doped manga…
Composite materials, with statistically distributed threshold for breakdown of individual elements, are considered. During the failure process of such materials under external stress (load or voltage), avalanches consisting of simultaneous rupture of several elements occur, with a distribution $D(Δ)$ of the magnitude…
Using first principles calculations, we report for the first time that large nearly neutral aromatic molecules, such as naphthalene and anthracene, and small charge-transfer aromatic molecules, such as TCNQ and DDQ, interact more strongly with metallic single-wall carbon nanotubes (SWNTs) versus their semiconducting c…
Recent ab initio calculations [Mattausch et al., Phys. Rev. B 70, 235211 (2004)] of carbon clusters in SiC reveal a possible connection between the tricarbon antisite (C_3)_Si and the U photoluminescence center in 6H-SiC [Evans et al., Phys. Rev. B 66, 35204 (2002)]. Yet, some of the predicted vibrational modes were n…
Polycrystalline thin films can be unstable with respect to island formation (agglomeration) through grooving where grain boundaries intersect the free surface and/or thin film-substrate interface. We develop a phase-field model to study the evolution of the phases, composition, microstructure and morphology of such th…
Core/shell-type titania nanocapsules containing a single Ag nanoparticle were prepared. Ag nanoparticles were prepared using the reduction of silver nitrate with hydrazine in the presence of cetyltrimethylammonium bromide (CTAB) as protective agent. The sol-gel reaction of titanium tetraisopropoxide (TTIP) was used to…
Fine microparticles of poly(p-phenylenediamine) (PpPD) and poly(m-phenylenediamine) (PmPD) were directly synthesized by a facile oxidative precipitation polymerization and their strong ability to adsorb lead ions from aqueous solution was examined. It was found that the degree of adsorption of the lead ions depends on…
We exploit the power of microrheology to measure the viscoelasticity of entangled F-actin solutions at different length scales from 1 to 100 microm over a wide frequency range. We compare the behavior of single probe-particle motion to that of the correlated motion of two particles. By varying the average length of th…
Two hydrogen ordered phases of ice were prepared by cooling the hydrogen disordered ices V and XII under pressure. Previous attempts to unlock the geometrical frustration in hydrogen-bonded structures have focused on doping with potassium hydroxide and have had success in partially increasing the hydrogen ordering in…