Charged cores in ionized He clusters

Experimental and theoretical studies in large ionic helium clusters have suggested the presence of a diatomic (and occasionally triatomic) charged molecular core surrounded by the other atoms which are bound to it by weaker interactions [1-3]. The understanding of the interactions between the system He ₂ ⁺ and an additional He atom of the cluster is therefore important in order to start modelling the full cluster interaction potential. In the present work we carry out a new set of calculations on the full potential and on the bound states supported by the He ₂ ⁺ isolated ion and further extend them to generate a Rigid Rotor (RR) potential energy surface (PES) for the triatomic system with He ₂ ⁺ kept at its equilibrium geometry (2.0 a.u.). The 13 bound states which were found and the overall angular anisotropy that exists for this Potential Energy Surface (PES) are discussed in detail. We additionally show results of calculations on the surface vibrational extension to nine different values of the He ₂ ⁺ interatomic distance, thereby generating a fuller, three-dimensional interaction potential. A simpler modelling of the latter via “Pseudo Rigid Rotor” calculations for the bound states with a vibrationally excited core is also presented and discussed.     

Yukawa potentials in systems with partial periodic boundary conditions. I. Ewald sums for quasi-two-dimensional systems

Yukawa potentials are often used as effective potentials for systems such as colloids, plasmas, etc. When the Debye screening length is large, the Yukawa potential tends to the non-screened Coulomb potential; in this small screening limit, or Coulomb limit, the potential is long-ranged. As is well known in computer simulation, a simple truncation of the long-ranged potential and the minimum image convention are insufficient to obtain accurate numerical data on systems. The Ewald method for bulk systems, i.e. with periodic boundary conditions in all three directions of space, has already been derived for the Yukawa potential [Molec. Phys. 88, 1357 (1996); J. Chem. Phys. 113, 10459 (2000)], but for systems with partial periodic boundary conditions, the Ewald sums have only recently been obtained [J. Chem. Phys. 126, 056101 (2007)]. In this paper, we provide a closed derivation of the Ewald sums for Yukawa potentials in systems with periodic boundary conditions in only two directions and for any value of the Debye length. Special attention is paid to the Coulomb limit and its relation to the electroneutrality of systems.     

Statistical mechanics of Fofonoff flows in an oceanic basin

We study the minimization of potential enstrophy at fixed circulation and energy in an oceanic basin with arbitrary topography. For illustration, we consider a rectangular basin and a linear topography h = by which represents either a real bottom topography or the β-effect appropriate to oceanic situations. Our minimum enstrophy principle is motivated by different arguments of statistical mechanics reviewed in the article. It leads to steady states of the quasigeostrophic (QG) equations characterized by a linear relationship between potential vorticity q and stream function ψ. For low values of the energy, we recover Fofonoff flows [J. Mar. Res. 13, 254 (1954)] that display a strong westward jet. For large values of the energy, we obtain geometry induced phase transitions between monopoles and dipoles similar to those found by Chavanis and Sommeria [J. Fluid Mech. 314, 267 (1996)] in the absence of topography. In the presence of topography, we recover and confirm the results obtained by Venaille and Bouchet [Phys. Rev. Lett. 102, 104501 (2009)] using a different formalism. In addition, we introduce relaxation equations towards minimum potential enstrophy states and perform numerical simulations to illustrate the phase transitions in a rectangular oceanic basin with linear topography (or β-effect).     

DFT-based study of the impact of transition metal coordination on the charge transport and nonlinear optical (NLO) properties of 2-{[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylimino]methyl}phenol

Theoretical investigations of the impact of transition metal chelation on the electron/hole-transport and nonlinear optical (NLO) properties of 2-{[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylimino]methyl}phenol (L) are reported herein. Calculations were carried out via density functional theory (DFT)-based methods, employing exchange–correlation functionals and basis sets of different qualities. Results have shown that free L is a moderate electron/hole-transporter, but that its Pd(II) and Pt(II) complexes are excellent hole- and electron-transport materials respectively, owing to their very small reorganisation energies and relatively large electronic coupling matrix elements or transfer integrals. These results indicate that the complexes are potentially suitable charge transport materials for the construction of organic light emitting diodes (OLEDs). Nevertheless, the results also revealed a higher NLO activity for L than its metal complexes. Interestingly, the first and second hyperpolarizabilities, along with some computed NLO properties of both L and its complexes are found to be remarkably higher than those of the prototypical push–pull molecule, para-nitroaniline. Accordingly, these compounds are potential candidates for the fabrication of optoelectronic and photonic devices for second- and third-order NLO applications. Summarily, metal chelation is found to enhance the charge transport properties in some cases, and to slightly diminish NLO response of L in all cases investigated.     

Buoyancy corrections for the potential of an impurity in a 4He nanodroplet

This paper presents correction terms for the effective potential for the translation and rotation of an impurity atom or molecule solvated in a helium nanodroplet that were previously published (Lehmann, K. K., 1999, Molec. Phys., 97, 645). The correction arises from changes in the total He-He potential energy of the displaced liquid as a function of the solute position within the droplet. For the alkali atoms, this buoyancy type correction removes the large barrier to ejection of the atom from the droplets, which is predicted if this term is neglected.     

Density functional theory calculations of photophysical properties of linear 2, 7-carbazole derivatives as solar cell materials

A theoretical study has been performed to explore the optical and electronic properties on a series of linear 2, 7-carbazole derivative (PCDTBT) by introducing vinyl (v) as linkage and/or benzene (B) as end-capped group for solar cell materials. The PBE0/6-31G(d) method was employed to calculate the frontier molecular orbital (FMO) and energy gap of all derivatives. The values of energy gap change less than 0.28?eV depending on v as linkage and/or B as end-capped group. The absorption spectra was evaluated using the TD-PBE0/6-31?+?G(d,p) level on the basis of the optimized geometries. The absorption spectrum has a red shift along with the increasing of molecular chain. The results of ionization potential (IP), electron affinity (EA), and reorganization energy (λ) reveal that, v as linkage and/or B as end-capped group both lead to the increase of charger transfer rates for PCDTBT. Moreover, v as linkage and/or B as end-capped group have slight effects on the stability property of PCDTBT.     

Radiation,pair creation,and semiclassical QED in crystals

Abstract

The surface potential on pure and doped sodium chloride single crystals fits conventional defect theory, but the potential on grain boundaries in bicrystals is difficult to explain. The electrical width of the grain boundary is also an uncertain quantity that needs further investigation.     

The individual success of musicians, like that of physicists, follows a stretched exponential distribution by J.A. Davies

Comment on Eur. Phys. J. B 27, 445 (2002) We analyze the distribution of success of musicians, comparing a stretched exponential (found by J.A. Davies [Eur. Phys. J. B 27, 445 (2002)]) with a distribution of the family of the q-exponential (presenting an intermediate power-law regime with a crossover to an exponential tail). We find that both assumptions yield comparable results, within the available range of data, hence a definite conclusion cannot yet be taken. But this example joins many others that has been found to be fairly described by q-exponentials (or variations of it), which may be indicative that there is a (significantly large) class of systems described by nonextensive statistical mechanics, from where q-exponentials naturally appear. Received 17 October 2002 Published online 31 December 2002     

Physical properties of skutterudites YbxM4Sb12, M = Fe, Co, Rh, Ir

A series of compounds , , were synthesised by reaction sintering. From Rietveld refinements isotypism was determined in all cases with the -(skutterudite)-type, space group - No. 204. These refinements also served to derive the Yb-content in the samples. There is a systematic trend for the Yb-occupancy in the parent lattice , revealing a gradual decrease of the Yb-content from x =0.8 (), x =0.5 (FeCo), x =0.2 (Co), x =0.1 (Rh) to (Ir). This dependency seems to correlate with the thermal stability of the ternary compounds: a true ternary compound forms for , whilst for stable binary skutterudite compounds already exist. Measurements of various bulk properties revealed the absence of any long range magnetic order in this series of compounds. While the samples rich in Yb behave metallic like, the Rh and Ir based skutterudites show a semiconducting-like resistivity which at lower temperatures is characterised by variable range hopping in the presence of strong Coulomb interaction. Although exhibits a Seebeck coefficient up to about 150 μV/K, figures of merit ZT generally are below 0.1 near room temperature, primarily due to the large resistivities of the sintered material. Received 15 July 1999     

Stability of two-dimensional,controlled, Bose-Einstein coherent states

Two-dimensional stability of a controlled Bose-Einstein condensation state, in the form of a nonlinear Schr?dinger soliton [JETP Lett. 80 535 (2004)], is studied for the condensations with both repulsive and attractive inter-atom interactions. The Gross-Pitaevski equation is solved numerically, taking initialy a controlled soliton whose “effective mass” is several times bigger than the critical value for a weak collapse in the absence of a potential well, and allowing for reasonably large errors in the experimental realization of the trapping potential required by the theory. For repulsive and sufficiently weak attractive interactions, the controlled state is shown to remain stable inside a breathing potential well, for a time that is an order of magnitude longer than the characteristic periods of the forced and eigenoscillations of the soliton. The collapse is observed only for attractive interactions, when the nonlinear attraction exceeded the appropriate threshold. Electronic supplementary material  Supplementary Online Material     

Proton and Carbon‐13 NMR Studies of Some Tryptamines,Precursors, and Derivatives: Ab Initio Calculations for Optimized Structures

Abstract

Proton and carbon‐13 NMR data are presented for 5‐methoxytryptamine, 1; 6‐methoxytryptamine, 2; N,N‐diisopropyl‐5‐methoxytryptamine, 3, (5‐MeO‐DIPT); and N,N‐diisopropyl‐5‐methoxyindole‐3‐glyoxylamide, 4, at 300 MHz (¹H) and 75 MHz (¹³C) in CDCl₃ at ambient temperature. Compound 3, considered a potential hallucinogen, had been placed into Schedule I of the Controlled Substances Act, effective April 4, 2003, by the U.S. Drug Enforcement Administration. Compound 4 can serve as a possible precursor to 3. We believe that these are the first proton NMR assignments obtained at medium field (7 tesla) using selective homodecoupling and two‐dimensional homonuclear chemical shift correlation spectra (using one or more of the COSY45, COSY90, and COSYLR experiments) for rigorous aryl proton assignments in this group of compounds. Significant observed differences in the proton and carbon‐13 NMR spectra should allow facile distinction of the 5‐methoxy series, 1 and 3, from the 6‐methoxy series, 2. Energy minimizations to obtain optimized structures for each compound were performed at the Hartree–Fock level with the 6‐31G* basis set, and the resulting geometries are discussed. The presented geometry calculations appear to be the most accurate reported to date for 1 based on the basis set employed, and the first HF/6‐31G* structures for compounds 2, 3, or 4. Appreciable geometry differences in 3 and 4 for the pendant sidechain containing the N[CH(CH₃)₂]₂ moiety are noteworthy. Proximity of the carbonyl oxygens in 4 to H2 and H4 is suggested as a possible contributing factor in the deshielding of these protons in the NMR spectrum.     

High T c,structural instabilities and electronic properties of Nb3Ge

Abstract

A number of Nb₃Ge samples with rather high T _c,on (T _c,on ? 22.5 K) were prepared by CVD and characterized by the electrical resistance, X-ray diffraction and scanning electron microscope patterns. It was found that the crystal growth patterns are roughly divided into two categories, (i) a particles-pattern in a nearly single phase of Nb₃Ge and (ii) a network pattern with a fairly large amount of the Nb₅Ge₃ phase but with rather a large resistance ratio and a small resistivity at T ? T _c,on. The latter type of samples shows generally higher T _c,on. It is deduced that the origin of high T _c,on comes mainly from a deformation of the atomic potential at the Nb-site into an anharmonic and rather unstable shape due to the coexistence of the Nb₅Ge₃ phase. The mechanism of the formation of different patterns is discussed on the basis of the theory of non-equilibrium thermodynamics of Prigogine.     

Energy exchange in atom-surface collisions

Abstract

A theoretical treatment of inelastic scattering of low energy particles from surfaces is developed which treats the regime of multiple quantum phonon exchange. Good agreement is obtained with recently measured multiphonon backgrounds in the scattering of He by alkali halide and metal surfaces over a large range of surface temperatures and incident conditions. The results show that the multiphonon scattered intensity can give important information on the particle-surface interaction potential.     

Casimir-Polder interaction of excited media

The potential of long-range interaction between two dissimilar atoms, one of which is excited, drops as 1/R ₂ with the distance for the Casimir-Polder limit of large distances in comparison with the wave-length of atom transitions (E.A. Power and T. Thirunamachandran, Phys. Rev. A 51, 3660 (1995)). It is shown that such a dependence, obtained with the help of perturbation technique, results in a divergence for the interaction potential between an excited atom and a medium of dilute gas. We develop a nonperturbative method based upon quantum Green’s functions (Yu. Sherkunov, Phys. Rev. A 72, 052703 (2005)) to calculate the interaction potential for an excited atom and a ground-state atom embedded in a dielectric medium, taking into account the absorption of photons in the dielectric medium. The exponential suppression of the interaction between the atoms is demonstrated. The force acting on an excited atom near the interface of dilute gas medium is calculated. The result is no more divergent. The force between gas media in Casimir-Polder regime is calculated as well. The text was submitted by the author in English.     

Relation between the Superconducting Transition Temperature and the Axial Ratio in R Ni 2 B 2 C ( R =Y,Ho, Er,Tm, Lu) Under High Pressure

The effect of pressure on the lattice parameters of R Ni 2 B 2 C ( R = Y, Ho, Er, Tm, Lu) has been measured in order to investigate the relation of T C to axial ratio c/a in the tetragonal lattice or the cohesive properties of these materials. The large anisotropies are observed in the lattice compression curves especially for R =Ho and Tm; the c -axis is more compressible than the a -axis. On the other hand, the anisotropy in the lattice compression is found to be relatively small for R =Y and Lu. The close relation between T C and c/a is pointed out particularly for R =Ho.     

Solution of the Dirichlet problem for the Laplace equation for a multiply connected region with point symmetry

A method is proposed which uses an expansion of the potential in irreducible representations of the symmetry group of the field-defining elements of a system. A boundary-value problem is solved for multipole systems with planar plate electrodes for the C _nv symmetry group. A quadrature expression is obtained for the field potential of these systems. Constraints imposed on the electrode potentials, under which such a solution is possible, are determined. Results of calculations of the potential distribution are presented for various specific systems. Zh. Tekh. Fiz. 69, 1–9 (March 1999)     

Electrospinning of Continuous,Large Area,Latticework Fiber onto Two‐Dimensional Pin‐array Collectors

The fiber spinning technique of electrospinning has been optimized in order to prepare unidirectionally aligned and structurally oriented fibers. For this paper, we designed a new device based on a 2D period collector fabrication and electrostatic fields analysis to obtain a large area latticework fibers pattern. The pattern was composed of polyvinylpyrrolidone (PVP)‐based sub‐micron fibers with diameters ranging from 910 nm to 1300 nm, which have potential applications in tissue cell cultures.     

Electro-optic coefficient and wavelength dispersion in sillenite crystals

We report on the measurement of the electro-optic or Pockels coefficient of titanosillenite crystals and show that there is no sensible wavelength dispersion, at least in the explored 510–650 nm wavelength range. This result is in close agreement with a previous paper by Papazoglou et al.: Appl. Phys. B 65, 499–503 (1997) for titanosillenites but in contradiction with a recent paper by Efremidis et al.: Appl. Phys. B 95, 467–473 (2009) reporting on a large dispersion for sillenite crystals. We stress on the fact that photoinduced space-charge electrical polarization may be at the origin of a misleading apparent wavelength dependence of the electro-optic coefficient.     

Computation and analysis of the dynamic structure factor S(k, ω) for small wave vectors

Molecular dynamics (MD) calculations have been performed for the Lennard-Jones (12-6) potential function using 2048 particles. Using conventional parameters the results may be compared with those for liquid argon.

The dynamic structure factor S(k, ω) has been determined both by Fourier inversion of the intermediate scattering function F(k, t) and from the longitudinal current-current correlation function C _∥(k, t). Particular attention was paid to the recurrence time of the system. The results for S(k, ω) by the two methods agree within 5 per cent for the whole region of small k-vectors considered. Double Fourier inversion of the van Hove function G(r, t) led to insufficiently accurate results for these small k-values. In view of the present data, the MD-results of Levesque et al. [1] for S(k, ω) have only a qualitative character. These latter data appear to contain truncation errors due to incomplete Fourier transformations.

Using a hydrodynamic assumption for F(k, t) we were able to extract the transport coefficients, the velocity of sound and the ratio of the specific heats in the limit of large wave lengths or small k. The velocity of sound was obtained by exploiting the MD generated anomalous dispersion curve of sound waves. Anomalous dispersion was found to set in for kσ ～ 0·25. A sound speed of 880 ms^-1 has been determined which is in excellent agreement with experimental values for liquid argon. The total error for the MD value amounts to about 5 per cent. In contrast, the ratio of the specific heats γ and the transport coefficients D _T and Γ (thermal diffusivity and sound attenuation) were determinable only with an accuracy of 15 per cent due to the need for larger extrapolations. Nevertheless, we found D _T, Γ and γ in agreement with experimental values within 5-10 per cent.     

Resistivity of positive-J spin glasses: Study ofLaGd under hydrostatic pressure

Results of a new calculation of the resistivity in the noise model of spin glasses, based on the –J S interaction forpositive J, are compared with measurements of the resistivity in an fcc La-8at% Gd alloy under hydrostatic pressures up to 12 kbar, the first positive-J resistivity investigations under pressure. A positive value ofJ that decreases with increasing pressure, in accord with other experiments, leads to quantitative agreement between theory and experiment if one uses a large electronic density of states at the Fermi energy, in accord with specific heat measurements and electronic band structure calculations in fcc La. Impurity potential scattering is found to contribute significantly to the resistivity. Its size and pressure variation is determined.This work is supported in part by the Deutsche Forschungs-gemeinschaft.