Controlling spin-polarized electron transport through a molecule: The role of molecular conformation

We investigate theoretically the spin-polarized electron transport through a complex organic molecule coupled to magnetic contacts. Our focus is on how low-energy deformations of the molecule affect the current-voltage characteristics and the magnetotransport of this molecular-scale device. We find that fairly modest deformations, costing only a few tens of meVs, can substantially change the tunneling current—by factors of 2 or more. Such deformations have still larger impact on the magnetoresistance, with small changes in molecular conformation even leading to changes in the sign of the magnetoresistance

Atomic structure, binding energy, and magnetic properties of iron atoms supported on a polyaromatic hydrocarbon

The atomic structure, energetics, and properties of gas-phase cluster complexes containing coronene (C24H12) molecule and up to two iron atoms are studied for the first time using density functional theory and generalized gradient approximation for exchange and correlation. The geometries of the neutral and cationic iron–coronene complexes are optimized without symmetry constraint and by examining the possibility that iron atoms could occupy various sites via individual π or bridging interactions. In both neutral and cationic complexes a single Fe atom is found to preferentially occupy the on-top site above the outer ring, while two Fe atoms dimerize and reside on the top of center of the outer rings. The binding energy of neutral Fe2–coronene defined with respect to dissociation into coronene and Fe2 is larger than that of Fe–coronene while reverse is true for the corresponding cations. Although the ionization potentials of these complexes are not very sensitive to the number of adsorbed Fe atoms, they are significantly reduced from those of the Fe atom or the coronene molecule. The photodecomposition of cationic (Fen–coronene)+ complexes proceeds through the ejection of either coronene+ or (Fe–coronene)+ cations while in the case of neutral Fe2–coronene, the ejection of Fe2 is energetically preferred. The coupling between the Fe atoms remains ferromagnetic although the magnetic moment/atom is reduced from the free-atom value. The results compare well with recent mass ion intensity and photofragmentation experiments

First-principles investigation of spin polarized conductance in atomic carbon wire

We analyze spin-dependent energetics and conductance for one dimensional (1D) atomic carbon wires consisting of terminal magnetic (Co) and interior nonmagnetic (C) atoms sandwiched between gold electrodes, obtained employing first-principles gradient corrected density functional theory and Landauer's formalism for conductance. Wires containing an even number of interior carbon atoms are found to be acetylenic with sigma-pi bonding patterns, while cumulene structures are seen in wires containing odd number of interior carbon atoms, as a result of strong pi-conjugation. Ground states of carbon wires containing up to 13 C atoms are found to have anti-parallel spin configurations of the two terminal Co atoms, while the 14 C wire has a parallel Co spin configuration in the ground state. The stability of the anti-ferromagnetic state in the wires is ascribed to a super-exchange effect. For the cumulenic wires this effect is constant for all wire lengths. For the acetylenic wires, the super-exchange effect diminishes as the wire length increases, going to zero for the atomic wire containing 14 carbon atoms. Conductance calculations at the zero bias limit show spin-valve behavior, with the parallel Co spin configuration state giving higher conductance than the corresponding anti-parallel state, and a non-monotonic variation of conductance with the length of the wires for both spin configurations.Comment: revtex, 6 pages, 5 figure

Superconducting and normal-state interlayer-exchange-coupling in La0.67_{0.67}Sr0.33_{0.33}MnO3{3}-YBa2_{2}Cu3_{3}O7−La_{7}-La_{0.67}SrSr_{0.33}MnO MnO{3}$ epitaxial trilayers

The issue of interlayer exchange coupling in magnetic multilayers with superconducting (SC) spacer is addressed in La$_{0.67}$Sr$_{0.33}$MnO$_{3}$ (LSMO) - YBa$_{2}$Cu$_{3}$O$_{7}$ (YBCO) - La$_{0.67}$Sr$_{0.33}$MnO$_{3}$ (LSMO) epitaxial trilayers through resistivity, ac-susceptibility and magnetization measurements. The ferromagnetic (FM) LSMO layers possessing in-plane magnetization suppress the critical temperature (T$_{c})$ of the c-axis oriented YBCO thin film spacer. The superconducting order, however, survives even in very thin layers (thickness d$_{Y} \sim$ 50 {\AA}, $\sim$ 4 unit cells) at T $<$ 25 K. A predominantly antiferromagnetic (AF) exchange coupling between the moments of the LSMO layers at fields $<$ 200 Oe is seen in the normal as well as the superconducting states of the YBCO spacer. The exchange energy J$_{1}$ ($\sim$ 0.08 erg/cm$^{2}$ at 150 K for d$_{Y}$ = 75 {\AA}) grows on cooling down to T$_{c}$, followed by truncation of this growth on entering the superconducting state. The coupling energy J$_{1}$ at a fixed temperature drops exponentially with the thickness of the YBCO layer. The temperature and d$_{Y}$ dependencies of this primarily non-oscillatory J$_{1}$ are consistent with the coupling theories for systems in which transport is controlled by tunneling. The truncation of the monotonic T dependence of J$_{1}$ below T$_{c}$ suggests inhibition of single electron tunneling across the CuO$_{2}$ planes as the in-plane gap parameter acquires a non-zero value.Comment: Accepted for publication in Phys. Rev.

Development of the electroacoustic dewatering (EAD) process for fine/ultrafine coal

Battelle is undertaking engineering development of an advanced process for the dewatering of fine and ultrafine coals. The advanced process, called Electroacoustic Dewatering (EAD), capitalizes on the adaptation of synergistic effects of electric and acoustic fields to commercial coal dewatering systems, such as belt filter presses. The Battelle project for demonstrating the potential for commercial application of the EAD process for coal has the following objectives: to validate the expected technical feasibility and energy conservation/economic benefits of the EAD process as applied to fine ({minus}100 mesh) and ultrafine ({minus}325 mesh) coal; and to obtain data from a continuous, process research unit (PRU) in order to conduct a reliable economic analysis and to design commercial EAD filters as well as to promote adaptation of the process by the coal preparation industry. Progress is discussed. 4 figs

Results from the Super Cryogenic Dark Matter Search (SuperCDMS) experiment at Soudan

We report the result of a blinded search for Weakly Interacting Massive Particles (WIMPs) using the majority of the SuperCDMS Soudan dataset. With an exposure of 1690 kg days, a single candidate event is observed, consistent with expected backgrounds. This analysis (combined with previous Ge results) sets an upper limit on the spin-independent WIMP--nucleon cross section of $1.4 \times 10^{-44}$ ($1.0 \times 10^{-44}$) cm$^2$ at 46 GeV/$c^2$. These results set the strongest limits for WIMP--germanium-nucleus interactions for masses $>$12 GeV/$c^2$

Molecular Detection of Invasive Species in Heterogeneous Mixtures Using a Microfluidic Carbon Nanotube Platform

Screening methods to prevent introductions of invasive species are critical for the protection of environmental and economic benefits provided by native species and uninvaded ecosystems. Coastal ecosystems worldwide remain vulnerable to damage from aquatic species introductions, particularly via ballast water discharge from ships. Because current ballast management practices are not completely effective, rapid and sensitive screening methods are needed for on-site testing of ships in transit. Here, we describe a detection technology based on a microfluidic chip containing DNA oligonucleotide functionalized carbon nanotubes. We demonstrate the efficacy of the chip using three ballast-transported species either established (Dreissena bugensis) or of potential threat (Eriocheir sinensis and Limnoperna fortuneii) to the Laurentian Great Lakes. With further refinement for on-board application, the technology could lead to real-time ballast water screening to improve ship-specific management and control decisions

Structural Basis for Distinct Binding Properties of the Human Galectins to Thomsen-Friedenreich Antigen

The Thomsen-Friedenreich (TF or T) antigen, Galβ1-3GalNAcα1-O-Ser/Thr, is the core 1 structure of O-linked mucin type glycans appearing in tumor-associated glycosylation. The TF antigen occurs in about 90% of human cancer cells and is a potential ligand for the human endogenous galectins. It has been reported that human galectin-1 (Gal-1) and galectin-3 (Gal-3) can perform their cancer-related functions via specifically recognizing TF antigen. However, the detailed binding properties have not been clarified and structurally characterized. In this work, first we identified the distinct TF-binding abilities of Gal-1 and Gal-3. The affinity to TF antigen for Gal-3 is two orders of magnitude higher than that for Gal-1. The structures of Gal-3 carbohydrate recognition domain (CRD) complexed with TF antigen and derivatives, TFN and GM1, were then determined. These structures show a unique Glu-water-Arg-water motif-based mode as previously observed in the mushroom galectin AAL. The observation demonstrates that this recognition mode is commonly adopted by TF-binding galectins, either as endogenous or exogenous ones. The detailed structural comparisons between Gal-1 and Gal-3 CRD and mutagenesis experiments reveal that a pentad residue motif (51AHGDA55) at the loop (g1-L4) connecting β-strands 4 and 5 of Gal-1 produces a serious steric hindrance for TF binding. This motif is the main structural basis for Gal-1 with the low affinity to TF antigen. These findings provide the intrinsic structural elements for regulating the TF-binding activity of Gal-1 in some special conditions and also show certain target and approach for mediating some tumor-related bioactivities of human galectins