Materials Literature
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We performed mixed quantum-classical molecular dynamics simulations based on first-principles potential-energy surfaces to demonstrate that the scattering of a beam of singlet O2 molecules at Al(111) will enable an unambiguous assessment of the role of spin-selection rules for the adsorption dynamics. At thermal energ…
Reaction of NaBH4 with (tBuPOCOP)IrHCl affords the previously reported complex (tBuPOCOP)IrH2(BH3) (1) (tBuPOCOP = kappa(3)-C6H3-1,3-[OP(tBu)2]2). The structure of 1 determined from neutron diffraction data contains a B-H sigma-bond to iridium with an elongated B-H bond distance of 1.45(5) A. Compound 1 crystallizes i…
Infrared-to-visible upconversion emission intensities are investigated in Li + and Er 3+ codoped ZnO nanocrystals. Li + ions doped in ZnO/Er 3+ nanocrystals can greatly enhance the upconversion emission intensity of Er 3+ ions. The extended X-ray absorption fine structure spectroscopy data show that both the Er−O bond…
The exciton-exciton interaction energy of tellurium doped CdSe colloidal quantum dots is experimentally investigated. The dots exhibit a strong Coulomb repulsion between the two excitons, which results in a huge measured biexciton blue shift of up to 300 meV. Such a strong Coulomb repulsion implies a very narrow hole…
We develop a theoretical model for how organic molecules can control the electronic and transport properties of an underlying transistor channel to whose surface they are chemically bonded. The influence arises from a combination of long-ranged dipolar electrostatics due to the molecular head-groups, as well as short-…
With today's developments of biosensors and medical implants comes the need for efficient reduction of nonspecific binding. We report on a comparison of the ability of traditionally used blocking agents and poly(ethylene glycol) (PEG) derivatives to prevent protein adsorption on both gold and polystyrene surfaces. The…
ADVERTISEMENT RETURN TO ISSUEPREVCommunication to the...Communication to the EditorNEXTDispersion and Major Property Enhancements in Polymer/Multiwall Carbon Nanotube Nanocomposites via Solid-State Shear Pulverization Followed by Melt MixingJun’ichi Masuda† and John M. Torkelson*†‡View Author Information Department of…
Polyvinylidene difluoride (PVDF) fibers with continuously dispersed ferrite (Ni 0.5Zn 0.5Fe 2O 4) nanoparticles were prepared by electrospinning from dimethyl formamide (DMF) solutions. The effects of the electrospinning processing conditions and nanoparticle loading on the formation of the alpha, beta, and gamma phas…
We show that under tension, a classical many-body system with only isotropic pair interactions in a crystalline state can, counterintutively, have a negative Poisson's ratio, or auxetic behavior. We derive the conditions under which the triangular lattice in two dimensions and lattices with cubic symmetry in three dim…
The dynamic response of InAsP quantum dots grown on InP(001) substrates by low-pressure Metalorganic Vapor Phase Epitaxy emitting around 1.55 $μ$m, is investigated by means of time-resolved microphotoluminescence as a function of temperature. Exciton lifetime steadily increases from 1 ns at low temperature to reach 4…
We report the first-principle FLAPW-GGA calculations of the elastic properties of two related layered phases, namely, the ternary arsenide SrFe2As2 and the quaternary oxyarsenide LaFeAsO - basic phases for the newly discovered "122" and "1111" 38-55K superconductors. The independent elastic constants (Cij), bulk modul…
A novel stochastic fluid model is proposed with non-ideal structure factor consistent with compressibility, and adjustable transport coefficients. This Stochastic Hard Sphere Dynamics (SHSD) algorithm is a modification of the Direct Simulation Monte Carlo (DSMC) algorithm and has several computational advantages over…
Motivated by recent experiments showing the buckling of microtubules in cells, we study theoretically the mechanical response of, and force propagation along elastic filaments embedded in a non-linear elastic medium. We find that, although embedded microtubules still buckle when their compressive load exceeds the crit…
The understanding of the detailed molecular interactions between (GSH) glutathione molecules in the assembly of metal nanoparticles is important for the exploitation of the biological reactivity. We report herein results of an investigation of the assembly of gold nanoparticles mediated by glutathione and the disassem…
Restoring order: YIII, EuIII, and ErIII tris(ligand) complexes of a new chiral alkoxide ligand, tBu2P(O)CH2CH(tBu)OH (HL), preferentially form as C3-symmetric diastereomers. Thus racemic HL affords (RRR)- and (SSS)-[LnL3] complexes, which are active catalysts for the stereoselective polymerization of rac-lactide to af…
The effects of the spin-orbit interaction on the tunneling magnetoresistance of ferromagnet/semiconductor/normal metal tunnel junctions are investigated. Analytical expressions for the tunneling anisotropic magnetoresistance (TAMR) are derived within an approximation in which the dependence of the magnetoresistance on…
We demonstrate that a theoretical framework fully incorporating intra-atomic correlations and multiplet structure of the localized 4f states is required in order to capture the essential physics of rare-earth semiconductors and semimetals. We focus in particular on the rare-earth semimetal erbium arsenide (ErAs), for…
Neutron measurements of the equilibration of the staggered magnetization in DyAs(0.35)V(0.65)O4 are compared with Monte Carlo simulations of spin dynamics in a planar random-anisotropy magnet. The simulation results are in agreement with striking observed relaxation phenomena: when cooled rapidly to a low temperature…
The effect of electric field, applied on systems in the nanoscale regime has attracted a lot of research in recent times. We highlight some of the recent results in the field of single molecule electronics and then move on to focus on some of our own results in this area. We have first shown how important it is to obt…
We have studied the segregation of P and B impurities during oxidation of the Si(100) surface by means of combined static and dynamical first-principles simulations based on density functional theory. In the bare surface, dopants segregate to chemically stable surface sites or to locally compressed subsurface sites. S…