Molecular and Electronic Structure of Electroactive Self-Assembled Monolayers

Self-assembled monolayers (SAMs) containing electroactive functional groups are excellent model systems for the formation of electronic devices by self-assembly. In particular ferrocene-terminated alkanethiol SAMs have been extensively studied in the past. However, there are still open questions related with their electronic structure including the influence of the ferrocene group in the SAM-induced work function changes of the underlying metal. We have thus carried out a thorough experimental and theoretical investigation in order to determine the molecular and electronic structure of ferrocene-terminated alkanethiol SAMs on Au surfaces. In agreement with previous studies we found that the Fc-containing alkanethiol molecules adsorb forming a thiolate bond with the Au surface with a molecular geometry 30 degrees tilted with respect to the surface normal. Measured surface coverages indicate the formation of a compact monolayer. On the other hand, contrary with previous observations, we found that the ferrocene group has little influence on the observed work function decrease which is largely determined by the alkanethiol. Furthermore, the ferrocene moiety lies 14 Å above the metal surface covalently bonded to the alkanethiol SAM and its HOMO is located at -1.6 eV below the Fermi level. Our results provide new valuable insight into the molecular and electronic structure of electroactive SAMs which are of fundamental importance in the field of molecular electronics.Fil: Méndez de Leo, Lucila Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaFil: de la Llave, Ezequiel Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaFil: Scherlis Perel, Damian Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaFil: Williams, Federico Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentin

Double nucleus in M83

M 83 is one of the nearest galaxies with an enhanced nuclear star formation and it presents one of the best opportunities to study the kinematics and physical properties of a circumnuclear starburst. Our three-dimensional spectroscopy data in R band confirm the presence of a secondary nucleus or mass concentration (previously suggested by Thatte and coworkers). We determine the position of this hidden nucleus, which would be more massive than the visible one, and was not detected in the optical HST images due, probably, to the strong dust extinction. The optical nucleus has a mass of 5 x 10^6 M_Sun / sin i (r < 1''.5), and the hidden nucleus, located 3''.9 +/- 0''.5 at the NW (PA 271 +/- 15 deg) of the optical nucleus, would have a mass of 1 x 10^7 M_Sun / sin i (r < 1''.5). The emission line ratio map also unveils the presence of a second circumnuclear ring structure, previously discovered by IR imaging (Elmegreen and coworkers). The data allow us to resolve the behavior of the interstellar medium inside the circumnuclear ring and around the binary mass concentration.Comment: 28 pages, 11 figures. Discussion updated. Published versio

First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent

Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such a continuum approach in a DFT framework, using plane-waves basis sets and periodic boundary conditions. Our work stems from a recent model designed for Car-Parrinello simulations of quantum solutes in a dielectric medium [J. Chem. Phys. 124, 74103 (2006)], for which the permittivity of the solvent is defined as a function of the electronic density of the solute. This strategy turns out to be inadequate for systems extended in two dimensions, by introducing new term in the Kohn-Sham potential which becomes unphysically large at the interfacial region, seriously affecting the convergence. If the dielectric medium is properly redefined as a function of the atomic coordinates, a good convergence is obtained and the constant of motion is conserved during the molecular dynamics simulations. Moreover, a significant gain in efficiency can be achieved if the simulation box is partitioned in two, solving the Poisson problem separately for the "dry" region using fast Fourier transforms, and for the solvated or "wet" region using a multigrid method. Eventually both solutions are combined in a self-consistent procedure, and in this way Car-Parrinello molecular dynamics simulations of solid-liquid interfaces can be performed at a very moderate computational cost. This scheme is employed to investigate the acid-base equilibrium at the TiO2-water interface.Comment: 36 pages, 7 figure

Directed search for gravitational waves from Scorpius X-1 with initial LIGO data

We present results of a search for continuously emitted gravitational radiation, directed at the brightest low-mass x-ray binary, Scorpius X-1. Our semicoherent analysis covers 10 days of LIGO S5 data ranging from 50–550 Hz, and performs an incoherent sum of coherent F -statistic power distributed amongst frequency-modulated orbital sidebands. All candidates not removed at the veto stage were found to be consistent with noise at a 1% false alarm rate. We present Bayesian 95% confidence upper limits on gravitational-wave strain amplitude using two different prior distributions: a standard one, with no a priori assumptions about the orientation of Scorpius X-1; and an angle-restricted one, using a prior derived from electromagnetic observations. Median strain upper limits of 1.3 × 10−24 and 8 × 10−25 are reported at 150 Hz for the standard and angle-restricted searches respectively. This proof-of-principle analysis was limited to a short observation time by unknown effects of accretion on the intrinsic spin frequency of the neutron star, but improves upon previous upper limits by factors of ∼1.4 for the standard, and 2.3 for the angle-restricted search at the sensitive region of the detector.publishedVersionFil: Domínguez, Alfredo Eduardo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Domínguez, Alfredo Eduardo. Argentinian Gravitational Wave Group; Argentina.Fil: Maglione, César Germán. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Maglione, César Germán. Argentinian Gravitational Wave Group; Argentina.Fil: Ortega Larcher, Walter Emanuel. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Ortega Larcher, Walter Emanuel. Argentinian Gravitational Wave Group; Argentina.Fil: Quiroga, Gonzalo Damián. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Quiroga, Gonzalo Damián. Argentinian Gravitational Wave Group; Argentina.Fil: Reula, Oscar Alejandro. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Reula, Oscar Alejandro. Argentinian Gravitational Wave Group; Argentina.Otras Ciencias Física

Advanced LIGO

The Advanced LIGO gravitational wave detectors are second-generation instruments designed and built for the two LIGO observatories in Hanford, WA and Livingston, LA, USA. The two instruments are identical in design, and are specialized versions of a Michelson interferometer with 4 km long arms. As in Initial LIGO, Fabry–Perot cavities are used in the arms to increase the interaction time with a gravitational wave, and power recycling is used to increase the effective laser power. Signal recycling has been added in Advanced LIGO to improve the frequency response. In the most sensitive frequency region around 100 Hz, the design strain sensitivity is a factor of 10 better than Initial LIGO. In addition, the low frequency end of the sensitivity band is moved from 40 Hz down to 10 Hz. All interferometer components have been replaced with improved technologies to achieve this sensitivity gain. Much better seismic isolation and test mass suspensions are responsible for the gains at lower frequencies. Higher laser power, larger test masses and improved mirror coatings lead to the improved sensitivity at mid and high frequencies. Data collecting runs with these new instruments are planned to begin in mid-2015.submittedVersionFil: Domínguez, Alfredo Eduardo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Domínguez, Alfredo Eduardo. Argentinian Gravitational Wave Group; Argentina.Fil: Maglione, César Germán. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Maglione, César Germán. Argentinian Gravitational Wave Group; Argentina.Fil: Ortega Larcher, Walter Emanuel. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Ortega Larcher, Walter Emanuel. Argentinian Gravitational Wave Group; Argentina.Fil: Quiroga, Gonzalo Damián. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Quiroga, Gonzalo Damián. Argentinian Gravitational Wave Group; Argentina.Fil: Reula, Oscar Alejandro. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Reula, Oscar Alejandro. Argentinian Gravitational Wave Group; Argentina.Física de Partículas y Campo

Searches for continuous gravitational waves from nine young supernova remnants

We describe directed searches for continuous gravitational waves (GWs) in data from the sixth Laser Interferometer Gravitational-wave Observatory (LIGO) science data run. The targets were nine young supernova remnants not associated with pulsars; eight of the remnants are associated with non-pulsing suspected neutron stars. One targetʼs parameters are uncertain enough to warrant two searches, for a total of 10. Each search covered a broad band of frequencies and first and second frequency derivatives for a fixed sky direction. The searches coherently integrated data from the two LIGO interferometers over time spans from 5.3–25.3 days using the matched-filtering F-statistic. We found no evidence of GW signals. We set 95% confidence upper limits as strong (low) as 4 × 10−25 on intrinsic strain, 2 × 10−7 on fiducial ellipticity, and 4 × 10−5 on r-mode amplitude. These beat the indirect limits from energy conservation and are within the range of theoretical predictions for neutron-star ellipticities and r-mode amplitudes.publishedVersionFil: Domínguez, Alfredo Eduardo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Domínguez, Alfredo Eduardo. Argentinian Gravitational Wave Group; Argentina.Fil: Maglione, César Germán. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Maglione, César Germán. Argentinian Gravitational Wave Group; Argentina.Fil: Ortega Larcher, Walter Emanuel. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Ortega Larcher, Walter Emanuel. Argentinian Gravitational Wave Group; Argentina.Fil: Quiroga, Gonzalo Damián. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Quiroga, Gonzalo Damián. Argentinian Gravitational Wave Group; Argentina.Fil: Reula, Oscar Alejandro. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Reula, Oscar Alejandro. Argentinian Gravitational Wave Group; Argentina.Otras Ciencias Física

Changes in a Comprehensive Profile of Saliva Analytes in Fattening Pigs during a Complete Productive Cycle : A Longitudinal Study

The aim of this study was to evaluate whether a panel of 29 salivary biomarkers of stress, immunity, inflammation, redox homeostasis and other physiological functions can change in healthy fattening pigs when monitoring the different phases of their productive cycle and can be influenced by various sources of variations such as gender and performance parameters. Several analytes showed changes due to the productive cycle, with a majority of the analytes showing higher values at lactation and at the beginning of nursery. Additionally, differences were seen due to sex. These differences can be related in some cases with performance parameters and should be taken into consideration for an appropriate interpretation of the analytes. A comprehensive panel of 29 salivary analytes was measured in fattening pigs to evaluate its possible changes along their productive cycle. The identification of those changes would allow a better interpretation of the results according to the productive phase of the animal. Saliva samples were obtained from 49 Large-White pigs (24 females, 25 males) in suckling phase, at the beginning and the end of the nursery phase, and at the beginning and the end of the growing phase. Several analytes changed according to the phase of the productive cycle, with most of the analytes showing higher values at lactation and at the beginning of nursery. Additionally, differences were seen due to sex. When possible relations between performance parameters and analytes were evaluated, significant positive but weak relationships were found between weight at birth and salivary γ-glutamyl transferase, and between back-fat thickness and salivary lactate dehydrogenase. In conclusion, differences in the values of salivary analytes can be found in fattening pigs depending on the productive phase and sex of the animals

Discrete R-symmetries and Anomaly Universality in Heterotic Orbifolds

We study discrete R-symmetries, which appear in 4D low energy effective field theory derived from hetetoric orbifold models. We derive the R-symmetries directly from geometrical symmetries of orbifolds. In particular, we obtain the corresponding R-charges by requiring that the couplings be invariant under these symmetries. This allows for a more general treatment than the explicit computations of correlation functions made previously by the authors, including models with discrete Wilson lines, and orbifold symmetries beyond plane-by-plane rotational invariance. Surprisingly, for the cases covered by earlier explicit computations, the R-charges differ from the previous result. We study the anomalies associated with these R-symmetries, and comment on the results.Comment: 21 pages, 2 figures. Minor changes, typos corrected. Matches JHEP published versio

Narrow-band search of continuous gravitational-wave signals from Crab and Vela pulsars in Virgo VSR4 data

In this paper we present the results of a coherent narrow-band search for continuous gravitational-wave signals from the Crab and Vela pulsars conducted on Virgo VSR4 data. In order to take into account a possible small mismatch between the gravitational-wave frequency and two times the star rotation frequency, inferred from measurement of the electromagnetic pulse rate, a range of 0.02 Hz around two times the star rotational frequency has been searched for both the pulsars. No evidence for a signal has been found and 95% confidence level upper limits have been computed assuming both that polarization parameters are completely unknown and that they are known with some uncertainty, as derived from x-ray observations of the pulsar wind torii. For Vela the upper limits are comparable to the spin-down limit, computed assuming that all the observed spin-down is due to the emission of gravitational waves. For Crab the upper limits are about a factor of 2 below the spin-down limit, and represent a significant improvement with respect to past analysis. This is the first time the spin-down limit is significantly overcome in a narrow-band search.Fil: Quiroga, Gonzalo Damián. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Sección Física. Grupo de Relatividad y Gravitacion; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaFil: Maglione, Cesar German. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Sección Física. Grupo de Relatividad y Gravitacion; ArgentinaFil: Reula, Oscar Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Sección Física. Grupo de Relatividad y Gravitacion; ArgentinaFil: Aasi, J.. California Institute of Technology; Estados UnidosFil: Abbot, B. P.. California Institute of Technology; Estados UnidosFil: Abbot, R.. California Institute of Technology; Estados UnidosFil: Abbot, T.. State University of Louisiana; Estados UnidosFil: Abernathy, M. R.. California Institute of Technology; Estados UnidosFil: Acernese, F.. Universita di Salerno; Italia. Istituto Nazionale di Fisica Nucleare; ItaliaFil: Ackley, K.. University of Florida; Estados UnidosFil: Adams, C.. LIGO Livingston Observatory; Estados UnidosFil: Adams, T.. Universite de Savoie. Laboratoire d’Annecy-le-Vieux de Physique des Particules; Francia. Cardiff University; Reino UnidoFil: Adams, T.. Universite de Savoie. Laboratoire d’Annecy-le-Vieux de Physique des Particules; FranciaFil: Addesso, P.. University of Sannio at Benevento; ItaliaFil: Adhikar, R. X.. California Institute of Technology; Estados UnidosFil: Adya, V.. Max-Planck-Institut für Gravitationsphysik; AlemaniaFil: Affeldt, C.. Max-Planck-Institut für Gravitationsphysik; AlemaniaFil: Agathos, M.. Nikhef; Science Park; Países BajosFil: Agatsuma, K.. Nikhef; Science Park; Países BajosFil: Aggarwal, N.. Massachusetts Institute of Technology; Estados UnidosFil: Aguiar, O. D.. Centro de Previsao de Tempo e Estudos Climáticos. Instituto Nacional de Pesquisas Espaciais; BrasilFil: Ain, A.. Inter-University Centre for Astronomy and Astrophysics; IndiaFil: Ajith, P.. Tata Institute of Fundamental Research; IndiaFil: Alemic, A.. Syracuse University; Estados UnidosFil: Allen, B.. Max-Planck-Institut für Gravitationsphysik; Alemania. University of Wisconsin; Estados UnidosFil: Allocca, A.. Università degli Studi di Siena; Italia. Istituto Nazionale di Fisica Nucleare; ItaliaFil: Amariutei, D.. University of Florida; Estados UnidosFil: Anderson, S. B.. California Institute of Technology; Estados UnidosFil: Anderson, W. G.. University of Wisconsin; Estados UnidosFil: Arai, K.. California Institute of Technology; Estados Unido