Correlation of interfacial bonding mechanism and equilibrium conductance of molecular junctions

We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111) junction were identified by ab initio calculation, confirmed by a recent experiment, which, we showed, critically control charge conduction. It was found, for Au/ BDT/Au junctions, the hydrogen atom, bound by a dative bond to the Sulfur, is energetically non-dissociative after the interface formation. The calculated conductance and junction breakdown forces of H-non-dissociative Au/BDT/Au devices are consistent with the experimental values, while the H-dissociated devices, with the interface governed by typical covalent bonding, give conductance more than an order of magnitude larger. By examining the scattering states that traverse the junctions, we have revealed that mechanical and electric properties of a junction have strong correlation with the bonding configuration. This work clearly demonstrates that the interfacial details, rather than previously believed many-body effects, is of vital importance for correctly predicting equilibrium conductance of molecular junctions; and manifests that the interfacial contact must be carefully understood for investigating quantum transport properties of molecular nanoelectronics.Comment: 18 pages, 6 figures, 2 tables, to be appeared in Frontiers of Physics 9(6), 780 (2014

Measurements of neutrino oscillation in appearance and disappearance channels by the T2K experiment with 6.6 x 10(20) protons on target

111 pages, 45 figures, submitted to Physical Review D. Minor revisions to text following referee comments111 pages, 45 figures, submitted to Physical Review D. Minor revisions to text following referee comments111 pages, 45 figures, submitted to Physical Review D. Minor revisions to text following referee commentsWe thank the J-PARC staff for superb accelerator performance and the CERN NA61/SHINE Collaboration for providing valuable particle production data. We acknowledge the support of MEXT, Japan; NSERC, NRC, and CFI, Canada; CEA and CNRS/IN2P3, France; DFG, Germany; INFN, Italy; National Science Centre (NCN), Poland; RSF, RFBR and MES, Russia; MINECO and ERDF funds, Spain; SNSF and SER, Switzerland; STFC, UK; and the U. S. Deparment of Energy, USA. We also thank CERN for the UA1/NOMAD magnet, DESY for the HERA-B magnet mover system, NII for SINET4, the WestGrid and SciNet consortia in Compute Canada, GridPP, UK, and the Emerald High Performance Computing facility in the Centre for Innovation, UK. In addition, participation of individual researchers and institutions has been further supported by funds from ERC (FP7), EU; JSPS, Japan; Royal Society, UK; and DOE Early Career program, USA

Describing Function Inversion: Theory and Computational Techniques

In the last few years the study of nonlinear mechanics has received the attention of numerous investigators, either under the scope of pure mathematics or from the engineering point of view. Many of the recent developments are based on the early works of H. Poincare [1] and A. Liapunov [2] As examples can be cited the perturbation method, harmonic balance, the second method of Liapunov, etc. An approximate technique developed almost simultaneously by C. Goldfarb [3] in the USSR, A. Tustin [4] in England, R. Kochenburger [5] in the USA, W, Oppelt [6] in Germany and J. Dutilh [7] and C. Ecary [8] in France, known as the describing function technique, can be considered as the graphical solution of the first approximation of the method of the harmonic balance. The describing function technique has reached great popularity, principally because of the relative ease of computation involved and the general usefulness of the method in engineering problems. However, in the past, the describing function technique has been useful only in analysis. More exactly, it is a powerful tool for the investigation of the possible existence of limit cycles and their approximate amplitudes and frequencies. Several extensions have been developed from the original describing function technique. Among these can be cited the dual-input describing function, J. C. Douce et al. [9]; the Gaussian-input describing function, R. C, Booton [10]; and the root-mean-square describing function, J. E. Gibson and K. S. Prasanna-Kumar [11]. In a recent work which employs the describing function, C. M„ Shen [12] gives one example of stabilization of a nonlinear system by introducing a saturable feedback. However, Shen’s work cannot be qualified as a synthesis method since he fixes a priori the nonlinearity to be introduced in the feedback loop. A refinement of the same principle used by Shen has been proposed by R. Haussler [13] The goal of this new method of synthesis is to find the describing function of the element being synthesized. Therefore, for Haussler’s method to be useful, a way must be found to reconstruct the nonlinearity from its describing function. This is called the inverse-describing-function-problem and is essentially a synthesis problem. This is not the only ease in which the inverse-describing-function-problem can be useful. Sometimes, in order to find the input-output characteristic of a physical nonlinear element, a harmonic test can be easier to perform rather than a static one (which also may be insufficient). The purpose of this report is to present the results of research on a question which may then be concisely stated as; If the describing function of a nonlinear element is known, what is the nonlinearity? The question may be divided into two parts, the first part being the determination of the restrictions on the nonlinearity (or its describing function) necessary to insure that the question has an answer, and the second part the practical determination of that answer when it exists. Accordingly, the material in this report is presented in two parts. Part I is concerned with determining what types of nonlinearities are (and what types are not) uniquely determined by their conventional (fundamental) describing function. This is done by first showing the non-uniqueness in general of the describing function, and then constructing a class of null functions with respect to the describing function integral, i.e., a class of nonlinearities not identically zero whose describing functions are identically zero. The defining equations of the describing function are transformed in such a manner as to reduce the inverse describing function problem to the problem of solving a Volterra integral equation, an approach similar to that used by Zadeh [18]. The remainder of Part I presents the solution of the integral equations and studies the effect of including higher order harmonics in the description of the output ware shape. The point of interest here is that inclusion of the second harmonic may cause the describing function to become uniquely invertible in some cases. Part II presents practical numerical techniques for effecting the inversion of types of describing functions resulting from various engineering assumptions as to the probable form of the nonlinearities from which said describing functions were determined. The most general method is numerical evaluation of the solution to the Volterra integral equations developed in Part I, A second method, which is perhaps the easiest to apply, requires a least squares curve fit to the given describing function data. Then use is made of the fact that the describing function of a polynomial nonlinearity is itself a polynomial to calculate the coefficients in a polynomial approximation to the nonlinearity. This approach is indicated when one expects that the nonlinearity is a smooth curve, such as a cubic characteristic. The third method presented assumes that the nonlinearity can be approximated by a piecewise linear discontinuous function, and the slopes and y-axis intercepts of each linear segment are computed. This approach is indicated when one expects a nonlinearity with relatively sharp corners. It may toe remarked that the polynomial approximation and the piecewise linear approximation are derived independently of the material in Part I. All three methods presented in Part II are suited for use with experimental data as well as with analytic expressions for the describing functions involved. Indeed, an analytical expression must toe reduced to discrete data for the machine methods to the of use. To the best of the authors® knowledge, research in the area of describing function inversion has been nonexistent with the exception of Zadeh’s paper [18] in 1956. It seems that a larger effort in this area would toe desirable in the light of recent extensions of the describing function itself to signal stabilization of nonlinear control systems by Oldentourger and Sridhar [19] and Boyer [20] and the less restrictive study of dual-input describing functions for nonautonomous systems by Gibson and Sridhar [21]. There presently exist techniques for determining a desired describing function for use in avoiding limit cycle oscillations in an already nonlinear system (Haussler [13]), and the methods presented in this report now allow the exact synthesis of the nonlinear element from the describing function data

NA61/SHINE facility at the CERN SPS: beams and detector system

NA61/SHINE (SPS Heavy Ion and Neutrino Experiment) is a multi-purpose experimental facility to study hadron production in hadron-proton, hadron-nucleus and nucleus-nucleus collisions at the CERN Super Proton Synchrotron. It recorded the first physics data with hadron beams in 2009 and with ion beams (secondary 7Be beams) in 2011. NA61/SHINE has greatly profited from the long development of the CERN proton and ion sources and the accelerator chain as well as the H2 beamline of the CERN North Area. The latter has recently been modified to also serve as a fragment separator as needed to produce the Be beams for NA61/SHINE. Numerous components of the NA61/SHINE set-up were inherited from its predecessors, in particular, the last one, the NA49 experiment. Important new detectors and upgrades of the legacy equipment were introduced by the NA61/SHINE Collaboration. This paper describes the state of the NA61/SHINE facility - the beams and the detector system - before the CERN Long Shutdown I, which started in March 2013

Measurements of π±\pi^\pm, K±K^\pm, KS0K^0_S, Λ\Lambda and proton production in proton-carbon interactions at 31 GeV/cc with the NA61/SHINE spectrometer at the CERN SPS

Measurements of hadron production in p+C interactions at 31 GeV/c are performed using the NA61/ SHINE spectrometer at the CERN SPS. The analysis is based on the full set of data collected in 2009 using a graphite target with a thickness of 4% of a nuclear interaction length. Inelastic and production cross sections as well as spectra of $\pi^\pm$, $K^\pm$, p, $K^0_S$ and $\Lambda$ are measured with high precision. These measurements are essential for improved calculations of the initial neutrino fluxes in the T2K long-baseline neutrino oscillation experiment in Japan. A comparison of the NA61/SHINE measurements with predictions of several hadroproduction models is presented.Comment: v1 corresponds to the preprint CERN-PH-EP-2015-278; v2 matches the final published versio

Pion emission from the T2K replica target: method, results and application

The T2K long-baseline neutrino oscillation experiment in Japan needs precise predictions of the initial neutrino flux. The highest precision can be reached based on detailed measurements of hadron emission from the same target as used by T2K exposed to a proton beam of the same kinetic energy of 30 GeV. The corresponding data were recorded in 2007-2010 by the NA61/SHINE experiment at the CERN SPS using a replica of the T2K graphite target. In this paper details of the experiment, data taking, data analysis method and results from the 2007 pilot run are presented. Furthermore, the application of the NA61/SHINE measurements to the predictions of the T2K initial neutrino flux is described and discussed.Comment: updated version as published by NIM

Measurement of νˉμ\bar{\nu}_{\mu} and νμ\nu_{\mu} charged current inclusive cross sections and their ratio with the T2K off-axis near detector

We report a measurement of cross section $\sigma(\nu_{\mu}+{\rm nucleus}\rightarrow\mu^{-}+X)$ and the first measurements of the cross section $\sigma(\bar{\nu}_{\mu}+{\rm nucleus}\rightarrow\mu^{+}+X)$ and their ratio $R(\frac{\sigma(\bar \nu)}{\sigma(\nu)})$ at (anti-)neutrino energies below 1.5 GeV. We determine the single momentum bin cross section measurements, averaged over the T2K $\bar{\nu}/\nu$-flux, for the detector target material (mainly Carbon, Oxygen, Hydrogen and Copper) with phase space restricted laboratory frame kinematics of $\theta_{\mu}$500 MeV/c. The results are $\sigma(\bar{\nu})=\left( 0.900\pm0.029{\rm (stat.)}\pm0.088{\rm (syst.)}\right)\times10^{-39}$ and $\sigma(\nu)=\left( 2.41\ \pm0.022{\rm{(stat.)}}\pm0.231{\rm (syst.)}\ \right)\times10^{-39}$in units of cm$^{2}$/nucleon and$R\left(\frac{\sigma(\bar{\nu})}{\sigma(\nu)}\right)= 0.373\pm0.012{\rm (stat.)}\pm0.015{\rm (syst.)}$.Comment: 18 pages, 8 figure

Search for short baseline nu(e) disappearance with the T2K near detector

8 pages, 6 figures, submitted to PRD rapid communication8 pages, 6 figures, submitted to PRD rapid communicationWe thank the J-PARC staff for superb accelerator performance and the CERN NA61 collaboration for providing valuable particle production data. We acknowledge the support of MEXT, Japan; NSERC, NRC and CFI, Canada; Commissariat `a l’Energie Atomique and Centre National de la Recherche Scientifique–Institut National de Physique Nucle´aire et de Physique des Particules, France; DFG, Germany; INFN, Italy; National Science Centre (NCN), Poland; Russian Science Foundation, RFBR and Ministry of Education and Science, Russia; MINECO and European Regional Development Fund, Spain; Swiss National Science Foundation and State Secretariat for Education, Research and Innovation, Switzerland; STFC, UK; and DOE, USA. We also thank CERN for the UA1/NOMAD magnet, DESY for the HERA-B magnet mover system, NII for SINET4, the WestGrid and SciNet consortia in Compute Canada, GridPP, UK. In addition participation of individual researchers and institutions has been further supported by funds from ERC (FP7), EU; JSPS, Japan; Royal Society, UK; DOE Early Career program, USA

Measurement of the electron neutrino charged-current interaction rate on water with the T2K ND280 pi(0) detector

10 pages, 6 figures, Submitted to PRDhttp://journals.aps.org/prd/abstract/10.1103/PhysRevD.91.112010© 2015 American Physical Society11 pages, 6 figures, as accepted to PRD11 pages, 6 figures, as accepted to PRD11 pages, 6 figures, as accepted to PR