Current Profiles of Molecular Nanowires; DFT Green Function Representation

The Liouville-space Green function formalism is used to compute the current density profile across a single molecule attached to electrodes. Time ordering is maintained in real, physical, time, avoiding the use of artificial time loops and backward propagations. Closed expressions for molecular currents, which only require DFT calculations for the isolated molecule, are derived to fourth order in the molecule/electrode coupling.Comment: 21 page

Determination of the high-pressure crystal structure of BaWO4 and PbWO4

We report the results of both angle-dispersive x-ray diffraction and x-ray absorption near-edge structure studies in BaWO4 and PbWO4 at pressures of up to 56 GPa and 24 GPa, respectively. BaWO4 is found to undergo a pressure-driven phase transition at 7.1 GPa from the tetragonal scheelite structure (which is stable under normal conditions) to the monoclinic fergusonite structure whereas the same transition takes place in PbWO4 at 9 GPa. We observe a second transition to another monoclinic structure which we identify as that of the isostructural phases BaWO4-II and PbWO4-III (space group P21/n). We have also performed ab initio total energy calculations which support the stability of this structure at high pressures in both compounds. The theoretical calculations further find that upon increase of pressure the scheelite phases become locally unstable and transform displacively into the fergusonite structure. The fergusonite structure is however metastable and can only occur if the transition to the P21/n phases were kinetically inhibited. Our experiments in BaWO4 indicate that it becomes amorphous beyond 47 GPa.Comment: 46 pages, 11 figures, 3 table

Suppression of decoherence via strong intra-environmental coupling

We examine the effects of intra-environmental coupling on decoherence by constructing a low temperature spin--spin-bath model of an atomic impurity in a Debye crystal. The impurity interacts with phonons of the crystal through anti-ferromagnetic spin-spin interactions. The reduced density matrix of the central spin representing the impurity is calculated by dynamically integrating the full Schroedinger equation for the spin--spin-bath model for different thermally weighted eigenstates of the spin-bath. Exact numerical results show that increasing the intra-environmental coupling results in suppression of decoherence. This effect could play an important role in the construction of solid state quantum devices such as quantum computers.Comment: 4 pages, 3 figures, Revtex fil

State Orthogonalization by Building a Hilbert Space: A New Approach to Electronic Quantum Transport in Molecular Wires

Quantum descriptions of many complex systems are formulated most naturally in bases of states that are not mutually orthogonal. We introduce a general and powerful yet simple approach that facilitates solving such models exactly by embedding the non-orthogonal states in a new Hilbert space in which they are by definition mutually orthogonal. This novel approach is applied to electronic transport in molecular quantum wires and is used to predict conductance antiresonances of a new type that arise solely out of the non-orthogonality of the local orbitals on different sites of the wire.Comment: 4 pages 1 figur

Electron Standing Wave Formation in Atomic Wires

Using the Landauer formulation of transport theory and tight binding models of the electronic structure, we study electron transport through atomic wires that form 1D constrictions between pairs of metallic nano-contacts. Our results are interpreted in terms of electron standing waves formed in the atomic wires due to interference of electron waves reflected at the ends of the atomic constrictions. We explore the influence of the chemistry of the atomic wire-metal contact interfaces on these standing waves and the associated transport resonances by considering two types of atomic wires: gold wires attached to gold contacts and carbon wires attached to gold contacts. We find that the conductance of the gold wires is roughly $1 G_0 = 2 e^2/h$ for the wire lengths studied, in agreement with experiments. By contrast, for the carbon wires the conductance is found to oscillate strongly as the number of atoms in the wire varies, the odd numbered chains being more conductive than the even numbered ones, in agreement with previous theoretical work that was based on a different model of the carbon wire and metal contacts.Comment: 14 pages, includes 6 figure

Water stress and temperature effects on germination and early seedling growth of Digitaria eriantha

This study focused on the two major processes critical for plant establishment: Seed germination and seedling survival. We determined the effects of (1) water stress and temperature on the germination, and (2) water stress on early seedling growth of Digitaria eriantha cv ‘Irene’. Seeds harvested in 2007 were used for temperature studies, and those coming from 2006 and 2007 for water stress studies. In 2009, viability decreased by 65.4% from 2006 to 2007. During the first twenty-four hours, germination was more than 50% at constant (30 or 35°C) than alternating (10/30 or 10/35°C) temperatures, although total germination was about 80% for all temperature treatments. Polyethylene glycol 8000 was used to impose water stress conditions. Germination percentages and coefficients of velocity decreased with decreasing water potentials. Early seedling growth was smaller at lower water potentials. D. eriantha cv ‘Irene’ appeared to germinate within a wide range of temperatures, but it varied greatly in germination response to water potentials. Results suggest that this species could be planted in late spring-early summer, when seedbed temperatures are increasing and soil moisture might still be adequate.Fil: Brevedan, Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Centro de Recursos Naturales Renovables de la Zona Semiárida(i); Argentina. Universidad Nacional del Sur. Departamento de Agronomía; ArgentinaFil: Busso, Carlos Alberto. Universidad Nacional del Sur. Departamento de Agronomía; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Centro de Recursos Naturales Renovables de la Zona Semiárida(i); ArgentinaFil: Fioretti, M. N.. Universidad Nacional del Sur. Departamento de Agronomía; ArgentinaFil: Toribio, M. B.. Universidad Nacional del Sur. Departamento de Agronomía; ArgentinaFil: Baioni, S. S.. Universidad Nacional del Sur. Departamento de Agronomía; ArgentinaFil: Torres, Yanina Alejandra. Universidad Nacional del Sur. Departamento de Agronomía; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Centro de Recursos Naturales Renovables de la Zona Semiárida(i); ArgentinaFil: Fernandez, Osvaldo Alberto. Universidad Nacional del Sur. Departamento de Agronomía; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Centro de Recursos Naturales Renovables de la Zona Semiárida(i); ArgentinaFil: Giorgetti, H. D.. Provincia de Buenos Aires. Ministerio de Asuntos Agrarios. Chacra Experimental de Patagones; ArgentinaFil: Bentivegna, Diego Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Centro de Recursos Naturales Renovables de la Zona Semiárida(i); ArgentinaFil: Entío, J.. Universidad Nacional de La Plata. Facultad de Ciencias Agrarias y Forestales; ArgentinaFil: Ithurrart, Leticia Soledad. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Centro de Recursos Naturales Renovables de la Zona Semiárida(i); Argentina. Universidad Nacional del Sur. Departamento de Agronomía; ArgentinaFil: Montenegro, O.. Provincia de Buenos Aires. Ministerio de Asuntos Agrarios. Chacra Experimental de Patagones; ArgentinaFil: Mujica, M. de las M.. Universidad Nacional de La Plata. Facultad de Ciencias Agrarias y Forestales; ArgentinaFil: Rodríguez, G.. Provincia de Buenos Aires. Ministerio de Asuntos Agrarios. Chacra Experimental de Patagones; ArgentinaFil: Tucat, Guillermo. Universidad Nacional del Sur. Departamento de Agronomía; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Centro de Recursos Naturales Renovables de la Zona Semiárida(i); Argentin

Optical Spectra of Four Objects Identified with Variable Radio Sources

We obtained optical spectra of four objects identified with variable radio sources. Three objects (0029+0554, 0400+0550, 2245+0500) were found to be quasars with redshifts of 1.314, 0.761, and 1.091. One object (2349+0534) has a continuum spectrum characteristic of BL Lac objects. We analyze spectra of the radio sources in the range 0.97-21.7 GHz for the epoch 1997 and in the range 3.9-11.1 GHz for the epoch 1990, as well as the pattern of variability of their flux densities on time scales of 1.5 and 7 years.Comment: 4 pages, PD

Water stress and temperature effects on germination and early seedling growth of <i>Digitaria eriantha</i>

This study focused on the two major processes critical for plant establishment: Seed germination and seedling survival. We determined the effects of (1) water stress and temperature on the germination, and (2) water stress on early seedling growth of Digitaria eriantha cv ‘Irene’. Seeds harvested in 2007 were used for temperature studies, and those coming from 2006 and 2007 for water stress studies. In 2009, viability decreased by 65.4% from 2006 to 2007. During the first twenty-four hours, germination was more than 50% at constant (30 or 35°C) than alternating (10/30 or 10/35°C) temperatures, although total germination was about 80% for all temperature treatments. Polyethylene glycol 8000 was used to impose water stress conditions. Germination percentages and coefficients of velocity decreased with decreasing water potentials. Early seedling growth was smaller at lower water potentials. D. eriantha cv ‘Irene’ appeared to germinate within a wide range of temperatures, but it varied greatly in germination response to water potentials. Results suggest that this species could be planted in late spring-early summer, when seedbed temperatures are increasing and soil moisture might still be adequate.Facultad de Ciencias Agrarias y Forestale