Materials Literature
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Density-functional calculations have been performed to investigate the adsorption of CO(2) on defected graphite (0001) represented by a single graphene sheet. The interaction with a vacancy defect gives a computed molecular binding energy of approximately 136 meV in a strong physisorbed state. Subsequently, chemisorpt…
Abstract Carbon‐nanotube (CNT) composites have attracted a lot of attention because of their potential applications in many fields. Here, recent advances in the synthesis of CNT composites using supercritical fluids (SCFs) are highlighted. SCFs exhibit unique features for the synthesis of composites because of their u…
The production of a new class of glycolipid–metal nanoparticle conjugates, namely, sophorolipid reduced/capped silver nanoparticles is demonstrated for the first time, by unveiling the reducing and capping abilities of sophorolipid derived from oleic acid. It is also demonstrated that the sophorolipid capped Ag nanopa…
The transparency of polymer-particle composites can be markedly enhanced when nanoparticles are employed instead of larger particles, due to a reduction in light scattering. In addition, nanoparticles of metals (e.g., gold or silver) or semiconductors (e.g., TiO2, ZnO, or PbS) can exhibit intrinsic optical properties…
The domain wall nucleation and motion processes in Permalloy nanowires with a thickness gradient along the nanowire axis have been studied. Nanowires with widths, w = 250 nm to 3 um and a base thickness of t = 10 nm were fabricated by electron-beam lithography. The magnetization hysteresis loops measured on individual…
We investigate interplay between magnetic fluctuations and superconductivity in the effective five-band Hubbard model for iron-oxypnictide superconductors on the basis of the fluctuation-exchange approximation. As for the normal-state properties, we find the pseudogap behavior in the NMR relaxation rate and the spectr…
In this paper, we report on the absorption and photoluminescence properties of oxyfluoride aluminosilicate and boro-aluminosilicate glasses codoped with Sm 3+ and Tb 3+ ions. The differential thermal analysis profiles of these glasses have been obtained to confirm their thermal stability. From the measured absorption…
Template-free tuning of nanopores in highly porous carbonaceous polymers can be achieved through polymerization of dicyanobiphenyl at high temperatures in a ZnCl2 melt.
The formation and thermodynamic stability of silicon-vacancy (Si-V) color centers, intensively emitting at a wavelength of 738 nm, are demonstrated for the first time in nanodiamonds less than 10 nm in size. These findings open prospects for the production of stable and efficient optical nanoemitters (single-photon em…
Nanocrystal/fullerene derivative inorganic–organic hybrid photodetectors exhibiting high detectivity for near-IR wavelengths and a linear power dependence are produced. The ultrafast electron transfer from the PbS crystals to the fullerene opens a new route to obtaining efficient photodetectors that are appealing, cos…
We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interaction error of the local-density approximation (LDA) to DFT. We demonstrate for the silicon self-interstitial that combining LDA with quasipar…
Using Molecular Dynamics simulations based on the effective hamiltonian developed by Zhong, Vanderbilt and Rabe [Phys. Rev. Lett. {\bf 73}, 1861 (1994)] (and fitted on first-principles calculations only), the technique of the thermodynamic integration is applied to barium titanate. It allows to compute the difference…
We theoretically study the propagation of sound waves in GaAs/AlAs superlattices focussing on periodic modes in the vicinity of the band gaps. Based on analytical and numerical calculations, we show that these modes are the product of a quickly oscillating function times a slowly varying envelope function. We carefull…
The dynamical exchange-correlation kernel $f_{xc}$ of a non-uniform electron gas is an essential input for the time-dependent density functional theory of electronic systems. The long-wavelength behavior of this kernel is known to be of the form $f_{xc}= α/q^2$ where $q$ is the wave vector and $α$ is a frequency-depen…
A series of magnesium benzyl alkoxides, [LMg(mu-OBn)](2) (1-8), supported by NNO-tridentate Schiff-base ligands are prepared by the reactions of Mg(OBn)(2) with one molar equivalent of related Schiff-base ligands (L(1)H-L(8)H) in toluene. The molecular structures of compounds 2, 3, 7, and 8 are characterized by X-ray…
The evaluation of mechanical properties of carbon nanotube (CNT) fibers is inherently difficult. Here, Raman scattering—a generic methodology independent of mechanical measurements—is used to determine the interbundle strength and microscopic failure process for various CNT macroarchitectures. Raman data are used to p…
We remove the need for Laplace/inverse-Laplace transformations of experimental data, by presenting a direct and straightforward mathematical procedure for obtaining frequency-dependent storage and loss moduli ($G'(ω)$ and $G"(ω)$ respectively), from time-dependent experimental measurements. The procedure is applicable…
We review our recent work on the physical mechanisms limiting the mobility of graphene on SiO2. We have used intentional addition of charged scattering impurities and systematic variation of the dielectric environment to differentiate the effects of charged impurities and short-range scatterers. The results show that…
CO oxidation on Pd(100), -(111), -(110), and Pt(110) single crystals was studied at steady-state conditions at low (≤2 × 10 −3 Torr) and high (2−88 Torr) pressures at various reactant compositions. At low pressures the reaction fell into two regimes, one with a CO-dominant surface where the CO 2 formation rate is low,…
In this paper, the response of single three-dimensional phantom and self-avoiding polymers to localized step strains are studied for two cases in the absence of hydrodynamic interactions: (i) polymers tethered at one end with the strain created at the point of tether, and (ii) free polymers with the strain created in…