Geometrical and electronic structures of the (5, 3) single-walled gold nanotube from first-principles calculations

The geometrical and electronic structures of the 4 {\AA} diameter perfect and deformed (5, 3) single-walled gold nanotube (SWGT) have been studied based upon the density-functional theory in the local-density approximation (LDA). The calculated relaxed geometries show clearly significant deviations from those of the ideally rolled triangular gold sheet. It is found that the different strains have different effects on the electronic structures and density of states of the SWGTs. And the small shear strain can reduce the binding energy per gold atom of the deformed SWGT, which is consistent with the experimentally observed result. Finally, we found the finite SWGT can show the metal-semiconductor transition.Comment: 11 pages, 4 figure

A wave function based ab initio non-equilibrium Green's function approach to charge transport

We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based description of the central region of the junction combined with a tight binding approximation for the electrodes in the frame of the Keldysh Green's function formalism. In addition we present an extension so as to include effects of the two-particle propagator. Our procedure is demonstrated for a dithiolbenzene molecule between silver electrodes. The full current-voltage characteristic is calculated. Specific conclusions for the contribution of correlation and two-particle effects are derived. The latter are found to contribute about 5% to the current. The order of magnitude of the current coincides with experiments.Comment: 21 pages, 3 figure

Damped finite-time-singularity driven by noise

We consider the combined influence of linear damping and noise on a dynamical finite-time-singularity model for a single degree of freedom. We find that the noise effectively resolves the finite-time-singularity and replaces it by a first-passage-time or absorbing state distribution with a peak at the singularity and a long time tail. The damping introduces a characteristic cross-over time. In the early time regime the probability distribution and first-passage-time distribution show a power law behavior with scaling exponent depending on the ratio of the non linear coupling strength to the noise strength. In the late time regime the behavior is controlled by the damping. The study might be of relevance in the context of hydrodynamics on a nanometer scale, in material physics, and in biophysics.Comment: 9 pages, 4 eps-figures, revtex4 fil

Consequences of wall stiffness for a beta-soft potential

Modifications of the infinite square well E(5) and X(5) descriptions of transitional nuclear structure are considered. The eigenproblem for a potential with linear sloped walls is solved. The consequences of the introduction of sloped walls and of a quadratic transition operator are investigated.Comment: RevTeX 4, 8 pages, as published in Phys. Rev.

Caspase-generated fragment of the Met receptor favors apoptosis via the intrinsic pathway independently of its tyrosine kinase activity

The receptor tyrosine kinase Met and its ligand, the hepatocyte growth factor, are essential to embryonic development, whereas the deregulation of Met signaling is associated with tumorigenesis. While ligand-activated Met promotes survival, caspase-dependent generation of the p40 Met fragment leads to apoptosis induction – hallmark of the dependence receptor. Although the survival signaling pathways induced by Met are well described, the pro-apoptotic signaling pathways are unknown. We show that, although p40 Met contains the entire kinase domain, it accelerates apoptosis independently of kinase activity. In cell cultures undergoing apoptosis, the fragment shows a mitochondrial localization, required for p40 Met-induced cell death. Fulminant hepatic failure induced in mice leads to the generation of p40 Met localized also in the mitochondria, demonstrating caspase cleavage of Met in vivo. According to its localization, the fragment induces mitochondrial permeabilization, which is inhibited by Bak silencing and Bcl-xL overexpression. Moreover, Met silencing delays mitochondrial permeabilization induced by an apoptotic treatment. Thus, the Met-dependence receptor in addition to its well-known role in survival signaling mediated by its kinase activity, also participates in the intrinsic apoptosis pathway through the generation of p40 Met – a caspase-dependent fragment of Met implicated in the mitochondrial permeabilization process

Excitation of Small Quantum Systems by High-Frequency Fields

The excitation by a high frequency field of multi--level quantum systems with a slowly varying density of states is investigated. A general approach to study such systems is presented. The Floquet eigenstates are characterized on several energy scales. On a small scale, sharp universal quasi--resonances are found, whose shape is independent of the field parameters and the details of the system. On a larger scale an effective tight--binding equation is constructed for the amplitudes of these quasi--resonances. This equation is non--universal; two classes of examples are discussed in detail.Comment: 4 pages, revtex, no figure

Raman modes of the deformed single-wall carbon nanotubes

With the empirical bond polarizability model, the nonresonant Raman spectra of the chiral and achiral single-wall carbon nanotubes (SWCNTs) under uniaxial and torsional strains have been systematically studied by \textit{ab initio} method. It is found that both the frequencies and the intensities of the low-frequency Raman active modes almost do not change in the deformed nanotubes, while their high-frequency part shifts obviously. Especially, the high-frequency part shifts linearly with the uniaxial tensile strain, and two kinds of different shift slopes are found for any kind of SWCNTs. More interestingly, new Raman peaks are found in the nonresonant Raman spectra under torsional strain, which are explained by a) the symmetry breaking and b) the effect of bond rotation and the anisotropy of the polarizability induced by bond stretching

Galerkin and Runge–Kutta methods: unified formulation, a posteriori error estimates and nodal superconvergence

Abstract. We unify the formulation and analysis of Galerkin and Runge–Kutta methods for the time discretization of parabolic equations. This, together with the concept of reconstruction of the approximate solutions, allows us to establish a posteriori superconvergence estimates for the error at the nodes for all methods. 1

Characteristics of phonon transmission across epitaxial interfaces: a lattice dynamic study

Phonon transmission across epitaxial interfaces is studied within the lattice dynamic approach. The transmission shows weak dependence on frequency for the lattice wave with a fixed angle of incidence. The dependence on azimuth angle is found to be related to the symmetry of the boundary interface. The transmission varies smoothly with the change of the incident angle. A critical angle of incidence exists when the phonon is incident from the side with large group velocities to the side with low ones. No significant mode conversion is observed among different acoustic wave branches at the interface, except when the incident angle is near the critical value. Our theoretical result of the Kapitza conductance $G_{K}$ across the Si-Ge (100) interface at temperature $T=200$K is 4.6\times10^{8} {\rm WK}^{-1}{\rmm}^{-2}. A scaling law $G_K \propto T^{2.87}$ at low temperature is also reported. Based on the features of transmission obtained within lattice dynamic approach, we propose a simplified formula for thermal conductanceacross the epitaxial interface. A reasonable consistency is found between the calculated values and the experimentally measured ones.Comment: 8 figure