Materials Literature
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The formation energies and charge states of point defects in uranium dioxide are calculated from first principles, using the local hybrid functional for correlated electrons, which offers a nice alternative to LDA$+$U calculations. The possible occurrence of multiple minima in such calculations is carefully taken into…
Abstract Two new triptycene‐containing bis(ether amine)s, 1,4‐bis(4‐aminophenoxy)triptycene ( 4 ) and 1,4‐bis(4‐amino‐2‐trifluoromethylphenoxy)triptycene ( 6 ), were synthesized, respectively, from the nucleophilic chloro‐displacement reactions of p ‐chloronitrobenzene and 2‐chloro‐5‐nitrobenzotrifluoride with 1,4‐dih…
We have studied the structural, energetic, and electronic properties of crystalline cellulose I using first-principles density functional theory (DFT) with semiempirical dispersion corrections. The predicted crystal structures of both Iα and Iβ phases agree well with experiments and are greatly improved over those pre…
A first-principles density functional theory--generalized gradient approximation DFT-GGA$+$$U$ study of the doping of bulk GaN and its surface with Cr, Mn, and Fe confirms a strong tendency of these magnetic ions, occupying Ga sites of the wurtzite and zinc blende phases of GaN, to form embedded clusters. Our study re…
We have measured the bias voltage and field dependence of eigenmode frequencies in a magnetic tunnel junction with MgO barrier. We show that both free layer (FL) and reference layer (RL) modes are excited, and that a cross-over between these modes is observed by varying external field and bias voltage. The bias voltag…
We analyze theoretically magnetoresistance of high mobility two-dimensional electron systems being illuminated by multiple radiation sources. In particular, we study the influence on the striking effect of microwave-induced resistance oscillations. We consider moderate radiation intensities without reaching the zero r…
Using first-principles calculations, we show that Fe${}_{2}$VAl is an indirect band-gap semiconductor. Our calculations reveal that its semimetallic character (which is sometimes assigned) is not an intrinsic property but originates from magnetic antisite defects and site disorder, which introduce localized in-gap and…
Here we report organic light-emitting diodes incorporating linear and cyclic porphyrin hexamers which have red-shifted emission (λ(PL) = 873 and 920 nm, respectively) compared to single porphyrin rings as a consequence of their extended π-conjugation. We studied the photoluminescence and electroluminescence of blends…
The complex physiopathological events occurring after spinal cord injury (SCI) make this devastating trauma still incurable. Self-assembling peptides (SAPs) are nanomaterials displaying some appealing properties for application in regenerative medicine because they mimic the structure of the extra-cellular matrix (ECM…
Hexagonal hierarchical microtubular structures are produced by diphenylalanine self-assembly and the ratio of the relative humidity in the growth chamber to the diphenylalanine concentration (defined as the RH-FF ratio) determines the microtubular morphology. The hexagonal arrangement of the diphenylalanine molecules…
The temperature evolution of the crystal and magnetic structures of the ferroelectric sulfide AgCrS${}_{2}$ has been investigated by means of neutron scattering. AgCrS${}_{2}$ undergoes at ${T}_{N}=41.6$ K a first-order phase transition, from a paramagnetic rhombohedral $R$3$m$ structure to an antiferromagnetic monocl…
InMnO$_3$ is a peculiar member of the hexagonal manganites h-RMnO$_3$ (where R is a rare earth metal element), showing crystalline, electronic and magnetic properties at variance with the other compounds of the family. We have studied high quality samples synthesized at high pressure and temperature by powder neutron…
In this investigation, the size-scale in mechanical properties of individual [0001] ZnO nanowires and the correlation with atomic-scale arrangements were explored via in situ high-resolution transmission electron microscopy (TEM) equipped with atomic force microscopy (AFM) and nanoindentation (NI) systems. The Young's…
We report on the inelastic neutron scattering measurements aimed at investigating the origin of temperature-induced paramagnetism in narrow-gap semiconductor FeSb${}_{2}$. We find that inelastic response for energies up to 60 meV and at temperatures $\ensuremath{\approx}$$4.2$, $\ensuremath{\approx}$$300$, and $\ensur…
Silver nanoparticles (AgNPs) are now widely used in antibacterial and personal care products. However, the underlying physicochemical mechanisms leading to the toxicity of AgNPs are still under debate. The present study revealed the different effects of three surface coatings (including lactate, polyvinylpyrrolidone,…
PURPOSE: To retrospectively determine the incidence of nephrogenic systemic fibrosis (NSF) in a large academic medical center after the adoption of restrictive gadolinium-based contrast agent (GBCA) administration guidelines. MATERIALS AND METHODS: For this retrospective HIPAA-compliant study, institutional review boa…
We report on the temperature dependence of the anharmonic decay rate of zone-center ($G$ mode) optical phonons in both single-walled carbon nanotubes and graphite. The measurements are performed using a pump-probe Raman scattering scheme with femtosecond laser pulses. For nanotubes, measured over a temperature range o…
Graphene is the physical realization of many fundamental concepts and phenomena in solid state-physics, but in the long list of graphene remarkable properties, a fundamental block is missing: superconductivity. Making graphene superconducting is relevant as the easy manipulation of this material by nanolytographic tec…
Fluorescent imaging in the second near infrared window (NIR II, 1-1.4 μm) holds much promise due to minimal autofluorescence and tissue scattering. Here, using well functionalized biocompatible single-walled carbon nanotubes (SWNTs) as NIR II fluorescent imaging agents, we performed high frame rate video imaging of mi…
We demonstrate remarkably enhanced yield of C60 fullerenes in an aerosol discharge chamber due to the additional presence of a strong spatial temperature gradient. The role of the temperature gradients in the increased yield of C60 and fullerene-like structures is discussed. The reaction is not fully reversible and ca…