Vibrational anharmonicity of small gold and silver clusters using the VSCF method

We study the vibrational spectra of small neutral gold (Au2–Au10) and silver (Ag2–Au5) clusters using the vibrational self-consistent field method (VSCF) in order to account for anharmonicity. We report harmonic, VSCF, and correlation-corrected VSCF calculations obtained using a vibrational configuration interaction approach (VSCF/VCI). Our implementation of the method is based on an efficient calculation of the potential energy surfaces (PES), using periodic density functional theory (DFT) with a plane-wave pseudopotential basis. In some cases, we use an efficient technique (fast-VSCF) assisted by the Voter–Chen potential in order to get an efficient reduction of the number of pair-couplings between modes. This allows us to efficiently reduce the computing time of 2D-PES without degrading the accuracy. We found that anharmonicity of the gold clusters is very small with maximum rms deviations of about 1 cm−1, although for some particular modes anharmonicity reaches values slightly larger than 2 cm−1. Silver clusters show slightly larger anharmonicity. In both cases, large differences between calculated and experimental vibrational frequencies (when available) stem more likely from the quality of the electronic structure method used than from vibrational anharmonicity. We show that noble gas embedding often affects the vibrational properties of these clusters more than anharmonicity, and discuss our results in the context of experimental studies

The nature and role of the gold-krypton interactions in small neutral gold clusters

© 2015 American Chemical Society. We investigate the nature and role of krypton embedding in small neutral gold clusters. For some of these clusters, we observe a particular site-dependent character of the Kr binding that does not completely follow the criterion of binding at low-coordinated sites, widely accepted for interaction of a noble gas with closed-shell metal systems such as metal surfaces. We aim at understanding the effect of low dimensionality and open-shell electronic structure of the odd-numbered clusters on the noble gas-metal cluster interaction. First, we investigate the role of attractive and repulsive forces, and the frontier molecular orbitals. Second, we investigate the Au-Kr interaction in terms of reactivity and bonding character. We use a reactivity index derived from Fukui formalism, and criteria provided by the electron localization function (ELF), in order to classify the type of bonding. We carry out this study on the minimum energy structures of neutral gold clusters, as obtained using pseudo potential plane-wave density functional theory (DFT). A model is proposed that includes the effect of attractive electrostatic, van der Waals and repulsive forces, together with effects originating from orbital overlap. This satisfactorily explains minimum configurations of the noble gas-gold cluster systems, the site preference of the noble gas atoms, and changes in electronic properties

Could Stannern-trend eucrites be crustal-contaminated melts?

In this paper, we show that the composition of Stannern trend eucrites can be satisfactorily explained by contamination of normal main group eucrites by a crustal partial melt

Formulas for Continued Fractions. An Automated Guess and Prove Approach

We describe a simple method that produces automatically closed forms for the coefficients of continued fractions expansions of a large number of special functions. The function is specified by a non-linear differential equation and initial conditions. This is used to generate the first few coefficients and from there a conjectured formula. This formula is then proved automatically thanks to a linear recurrence satisfied by some remainder terms. Extensive experiments show that this simple approach and its straightforward generalization to difference and $q$-difference equations capture a large part of the formulas in the literature on continued fractions.Comment: Maple worksheet attache

Infinite Kinematic Self-Similarity and Perfect Fluid Spacetimes

Perfect fluid spacetimes admitting a kinematic self-similarity of infinite type are investigated. In the case of plane, spherically or hyperbolically symmetric space-times the field equations reduce to a system of autonomous ordinary differential equations. The qualitative properties of solutions of this system of equations, and in particular their asymptotic behavior, are studied. Special cases, including some of the invariant sets and the geodesic case, are examined in detail and the exact solutions are provided. The class of solutions exhibiting physical self-similarity are found to play an important role in describing the asymptotic behavior of the infinite kinematic self-similar models.Comment: 38 pages, 6 figures. Accepted for publication in General Relativity & Gravitatio

1/fα1/f^\alpha spectra in elementary cellular automata and fractal signals

We systematically compute the power spectra of the one-dimensional elementary cellular automata introduced by Wolfram. On the one hand our analysis reveals that one automaton displays $1/f$ spectra though considered as trivial, and on the other hand that various automata classified as chaotic/complex display no $1/f$ spectra. We model the results generalizing the recently investigated Sierpinski signal to a class of fractal signals that are tailored to produce $1/f^{\alpha}$ spectra. From the widespread occurrence of (elementary) cellular automata patterns in chemistry, physics and computer sciences, there are various candidates to show spectra similar to our results.Comment: 4 pages (3 figs included

High density InAlAs/GaAlAs quantum dots for non-linear optics in microcavities

Structural and optical properties of InAlAs/GaAlAs quantum dots grown by molecular beam epitaxy are studied using transmission electron microscopy, temperature- and time resolvedphotoluminescence. The control of the recombination lifetime (50 ps – 1.25 ns), and of the dot density (5.10−8 – 2.1011 cm−3) strongly suggest that these material systems can find wide applications in opto-electronic devices as focusing non linear dispersive materials as well as fast saturable absorbers

A Sunyaev-Zel'dovich map of the massive core in the luminous X-ray cluster RXJ1347-1145

We have mapped the Sunyaev-Zel'dovich decrement (hereafter SZ) in the direction of the most luminous X-ray cluster known to date, RXJ1347-1145, at z=0.451. This has been achieved with an angular resolution of about 23'' using the Diabolo photometer running on the IRAM 30 meter radio telescope. We present here a map of the cluster central region at 2.1mm. The Comptonization parameter towards the cluster center, \yc=(12.7^{+2.9}_{-3.1})\times 10^{-4}, corresponds to the deepest SZ decrement ever observed. Using the gas density distribution derived from X-ray data, this measurement implies a gas temperature \te=16.2 \pm 3.8 keV. The resulting total mass of the cluster is, under hydrostatic equilibrium, $M(r<1 Mpc)=(1.0 \pm 0.3) \times 10^{15} M_\odot$ for a corresponding gas fraction $f_{gas}(r<1 Mpc)=(19.5 \pm 5.8)$.Comment: 16 pages, 2 figures, accepted for publication in ApJ Letter

Optimization of Single-Sided Charge-Sharing Strip Detectors

Simulation of the charge sharing properties of single-sided CZT strip detectors with small anode pads are presented. The effect of initial event size, carrier repulsion, diffusion, drift, trapping and detrapping are considered. These simulations indicate that such a detector with a 150 µm pitch will provide good charge sharing between neighboring pads. This is supported by a comparison of simulations and measurements for a similar detector with a coarser pitch of 225 µm that could not provide sufficient sharing. The performance of such a detector used as a gamma-ray imager is discussed