The role of contacts in molecular electronics

Molecular electronic devices are the upmost destiny of the miniaturization trend of electronic components. Although not yet reproducible on large scale, molecular devices are since recently subject of intense studies both experimentally and theoretically, which agree in pointing out the extreme sensitivity of such devices on the nature and quality of the contacts. This chapter intends to provide a general theoretical framework for modelling electronic transport at the molecular scale by describing the implementation of a hybrid method based on Green function theory and density functional algorithms. In order to show the presence of contact-dependent features in the molecular conductance, we discuss three archetypal molecular devices, which are intended to focus on the importance of the different sub-parts of a molecular two-terminal setup.Comment: 17 pages, 8 figure

Spectra of Harmonium in a magnetic field using an initial value representation of the semiclassical propagator

For two Coulombically interacting electrons in a quantum dot with harmonic confinement and a constant magnetic field, we show that time-dependent semiclassical calculations using the Herman-Kluk initial value representation of the propagator lead to eigenvalues of the same accuracy as WKB calculations with Langer correction. The latter are restricted to integrable systems, however, whereas the time-dependent initial value approach allows for applications to high-dimensional, possibly chaotic dynamics and is extendable to arbitrary shapes of the potential.Comment: 11 pages, 1 figur

Extended phase diagram of the Lorenz model

The parameter dependence of the various attractive solutions of the three variable nonlinear Lorenz model equations for thermal convection in Rayleigh-B\'enard flow is studied. Its bifurcation structure has commonly been investigated as a function of r, the normalized Rayleigh number, at fixed Prandtl number \sigma. The present work extends the analysis to the entire (r,\sigma) parameter plane. An onion like periodic pattern is found which is due to the alternating stability of symmetric and non-symmetric periodic orbits. This periodic pattern is explained by considering non-trivial limits of large r and \sigma. In addition to the limit which was previously analyzed by Sparrow, we identify two more distinct asymptotic regimes in which either \sigma/r or \sigma^2/r is constant. In both limits the dynamics is approximately described by Airy functions whence the periodicity in parameter space can be calculated analytically. Furthermore, some observations about sequences of bifurcations and coexistence of attractors, periodic as well as chaotic, are reported.Comment: 36 pages, 20 figure

Interaction of Human Chorionic Gonadotropin (hCG) and Asialo-hCG with Recombinant Human Thyrotropin Receptor.

hCG is a putative thyroid stimulator. The present studies were undertaken to examine its interaction and that of its desialylated variant asialo-hCG with recombinant human TSH (hTSH) receptor (hTSHr). To this end, we transfected a human thyroid carcinoma cell line (HTC) lacking endogenous TSHr with the full-length cDNA of the hTSHr. Unlike the wild type, the transfected cells, termed HTC-TSHr cells, were able to bind bovine TSH (bTSH) with high affinity and increase cAMP production in response to bTSH stimulation. Of the hCG forms, intact hCG displayed a weak activity to inhibit [125I] bTSH binding to HTC-TSHr cells, with 100 mg/L (2.6 x 10(-6) mol/L) producing maximally a 20% inhibition, whereas asialo-hCG achieved half-maximum binding inhibition at a concentration of 8 mg/L (2.3 x 10(-7) mol/L). The inhibitory constant (Ki) of asialo-hCG for recombinant hTSHr was calculated from saturation experiments in the presence of variable doses of bTSH and a fixed concentration of asialo-hCG to be approximately 8 x 10(-8) mol/L. The interaction of asialo-hCG with TSHr was further assessed by studies of the direct binding of the radioactively labeled hormone to both HTC and HTC-TSHr cells. [125I]Asialo-hCG binding to HTC-TSHr cells was 4.7%, compared to 1.5% in the wild-type cells lacking TSHr and was displaceable by bTSH (0.1-100 IU/L), indicating specific binding of the tracer to TSHr. Functionally, hCG (up to 100 mg/L; 2.6 x 10(-6) mol/L) proved unable to evoke any significant cAMP response over basal values in HTC-TSHr cells, as did asialo-hCG. Asialo-hCG, but not hCG, inhibited bTSH-stimulated adenylate cyclase activity in the cells in a dose-dependent manner. In conclusion, the present data show that intact hCG binds only weakly to HTC-TSHr cells and produces no significant cAMP stimulation, which is at variance with data obtained in FRTL-5 and Chinese hamster ovary-TSHr cells, but in good accord with previous findings in human thyroid membranes. Asialo-hCG, on the other hand, strongly binds to recombinant TSHr and inhibits the cAMP response to bTSH in HTC-TSHr cells, indicating that the desialylated hCG variant directly interacts with the receptor and truly is an antagonist of the hTSHr

Analytic expression for Taylor-Couette stability boundary

We analyze the mechanism that determines the boundary of stability in Taylor-Couette flow. By simple physical argument we derive an analytic expression to approximate the stability line for all radius ratios and all speed ratios, for co- and counterrotating cylinders. The expression includes viscosity and so generalizes Rayleigh's criterion. We achieve agreement with linear stability theory and with experiments in the whole parameter space. Explicit formulae are given for limiting cases.Comment: 6 pages (LaTeX with REVTEX) including 4 figures (Postscript) Revised, discussion of two additional references. See also http://staff-www.uni-marburg.de/~esse

Universality in fully developed turbulence

We extend the numerical simulations of She et al. [Phys.\ Rev.\ Lett.\ 70, 3251 (1993)] of highly turbulent flow with $15 \le$ Taylor-Reynolds number $Re_\lambda\le 200$ up to $Re_\lambda \approx 45000$, employing a reduced wave vector set method (introduced earlier) to approximately solve the Navier-Stokes equation. First, also for these extremely high Reynolds numbers $Re_\lambda$, the energy spectra as well as the higher moments -- when scaled by the spectral intensity at the wave number $k_p$ of peak dissipation -- can be described by {\it one universal} function of $k/k_p$ for all $Re_\lambda$. Second, the ISR scaling exponents $\zeta_m$ of this universal function are in agreement with the 1941 Kolmogorov theory (the better, the large $Re_\lambda$ is), as is the $Re_\lambda$ dependence of $k_p$. Only around $k_p$ viscous damping leads to slight energy pileup in the spectra, as in the experimental data (bottleneck phenomenon).Comment: 14 pages, Latex, 5 figures (on request), 3 tables, submitted to Phys. Rev.

Semiclassical Coherent States propagator

In this work, we derived a semiclassical approximation for the matrix elements of a quantum propagator in coherent states (CS) basis that avoids complex trajectories, it only involves real ones. For that propose, we used the, symplectically invariant, semiclassical Weyl propagator obtained by performing a stationary phase approximation (SPA) for the path integral in the Weyl representation. After what, for the transformation to CS representation SPA is avoided, instead a quadratic expansion of the complex exponent is used. This procedure also allows to express the semiclassical CS propagator uniquely in terms of the classical evolution of the initial point, without the need of any root search typical of Van Vleck Gutzwiller based propagators. For the case of chaotic Hamiltonian systems, the explicit time dependence of the CS propagator has been obtained. The comparison with a \textquotedbl{}realistic\textquotedbl{} chaotic system that derives from a quadratic Hamiltonian, the cat map, reveals that the expression here derived is exact up to quadratic Hamiltonian systems.Comment: 13 pages, 2 figure. Accepted for publication in PR

Wind reversals in turbulent Rayleigh-Benard convection

The phenomenon of irregular cessation and subsequent reversal of the large-scale circulation in turbulent Rayleigh-B\'enard convection is theoretically analysed. The force and thermal balance on a single plume detached from the thermal boundary layer yields a set of coupled nonlinear equations, whose dynamics is related to the Lorenz equations. For Prandtl and Rayleigh numbers in the range $10^{-2} \leq \Pr \leq 10^{3}$ and 10^{7} \leq \Ra \leq 10^{12}, the model has the following features: (i) chaotic reversals may be exhibited at Ra $\geq 10^{7}$; (ii) the Reynolds number based on the root mean square velocity scales as \Re_{rms} \sim \Ra^{[0.41 ... 0.47]} (depending on Pr), and as $\Re_{rms} \sim \Pr^{-[0.66 ... 0.76]}$ (depending on Ra); and (iii) the mean reversal frequency follows an effective scaling law \omega / (\nu L^{-2}) \sim \Pr^{-(0.64 \pm 0.01)} \Ra^{0.44 \pm 0.01}. The phase diagram of the model is sketched, and the observed transitions are discussed.Comment: 4 pages, 5 figure