Converged properties of clean metal surfaces by all-electron first-principles calculations

All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0 0 0 1) and Al(1 1 1), and for the transition metal surfaces, Ti(0 0 0 1), Cu(1 1 1), Pd(1 1 1), and Pt(1 1 1). We investigate the convergence of the surface energy as a function of the number of layers in the slab, using the Cu(1 1 1) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange-correlation functional in describing the various surface properties.     

About the focal mechanism of Friuli earthquake occurred on May 6, 1976

Summary We are going to present the focal-mechanism solution of Fruili earthquake occurred on May 6, 1976, as it results from the analysis, on original seismograms, of the polarities of initial longitudinal waves obtained in 92 seismic stations. The polarities so obtained have been reported on the projection which represents the surface of the Earth and the solution has been drawn, directly, from the study of the resulting distribution, by establishing through Gr?fe's theory the two couples of forces considered as the sources of the seism at the focus. At last, a comparison has been carried out with the solution already obtained by other authors.

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Riassunto Si presenta la soluzione del meccanismo focale del terremoto del Fruili del 6/5/1976 ottenuta dallo studio, sui sismogrammi originali, della polarità delle onde longitudinali iniziali, quale si è presentata in 92 stazioni sismiche vicine e lontane. Le polarità ottenute sono state riportate sulla superficie della Terra e la soluzione è stata ricavata direttamente dallo studio della distribuzione così ottenuta, definendo mediante la teoria di Gr?fe le due coppie di forze che hanno agito all'ipocentro. Un confronto è stato infine eseguito con le soluzioni in precedenza ottenute da altri autori.

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Резюме Предлагается решение фокального механизма землетрясения, имевшего место в Фриули 6 мая 1976 г. Решение есть результат анализа исходных сейсмограмм, которые получены на 92 сейсмнческих, удаленнынных и близких. Полученные пояьрности представлены в проекции на поверхность Земли. Решение получено непосредственно из исследования результируюшего распределения, которое следует из теории Грефа для для двух пар сил, представляюших источники землетрясения в фокусе. В заключение проводится сравнение с решением, полученным ранее другими авторами.

     

Cyclotron resonance for electrons over helium in a resonator

The cyclotron resonance (CR) problem for electrons over a helium film occupying the lower part of a resonator is solved. This problem is shown to represent an example of the well-known problem on the behavior of a system of coupled oscillators. For such oscillators, the coupling constant is determined as a function of the problem parameters with its minimal value in zero magnetic field and its maximal value at resonance conditions, when the cyclotron frequency coincides with one of the resonator modes. The details of the CR absorption of microwave energy by the coupled system formed by 2D electrons and a resonator are calculated. The results are discussed in application to the known CR experiments with electrons over helium.     

Reaction of 2-formyl-1,3-cyclohexanediones with cyanoacetamide

Chemistry of Heterocyclic Compounds -     

OnQ-order andR-order of convergence

We give sufficient conditions for a sequence to have theQ-order and/or theR-order of convergence greater than one. If an additional condition is satisfied, then the sequence has an exactQ-order of convergence. We show that our results are sharp and we compare them with older results.This work was supported in part by the National Science Foundation under Grant No. DMS-85-03365. The author wishes to thank J. E. Dennis and R. A. Tapia for helpful comments, and the referee for pointing out a number of typographical and mathematical errors in the original version of this paper.     

Characterization of phospho-olivines as materials for Li-ion cell cathodes

Solid State Reaction was employed to prepare phospho-olivines LiMPO₄ (where M=Fe, Co) as pure phase and LiNiPO₄ in presence of foreign phases, as cathodic materials for lithiumions batteries. The relationship between structural, morphological and electrochemical properties were investigated in the case of LiFePO₄. Structural investigation has been carried out by means of X-ray powder diffraction (XRPD) and Rietveld refinement. The influence on the morphology of annealing temperature, different flowing gas mixture and addition of ascorbic acid during the synthesis, has been analysed via scanning electron microscopy. The electrochemical cycling performances on LiFePO₄ showed to be positively affected by the modifications of the experimental conditions. Cyclic voltammetry showed a good reversibility during insertion-extraction mechanism, in particular in presence of additives. LiCoPO₄ and LiNiPO₄ are interesting as high voltage cathode materials for Li-ion batteries and have been taken into account, but their electrochemical operating conditions are still to be optimised. In the case of LiNiPO₄ it is very difficult to obtain, by solid state synthesis, suitable purity powders, having a grain size small enough to exploit it usefully as cathodic material for Li-ion cells. Paper presented at the 8th EuroConference on Ionics, Carvoeiro, Algarve, Portugal, Sept. 16 – 22, 2000.     

On the Numerical Range of Operator Polynomials

An upper bound for the number of components of the numerical range of matrix polynomials is established. We also establish a necessary condition and a sufficient condition for the connectedness of the numerical range of a quadratic selfadjoint matrix polynomial. The boundary of the numerical range of linear matrix polynomials is also considered.     

Statistical study of nanosecond electric breakdowns in n-hexane

Methods for analyzing statistical distributions of the breakdown delay time are generalized. A statistical approach is used to study electric breakdown in n-hexane in a 2.1-MV/cm quasi-uniform electric field at a pulse duration of ∼5×10⁻⁸ s. Two different mechanisms for the anode breakdown are shown to coexist and compete with each other. One of them incorporates the “bubble” stage, whereas the other one is related to ionization in the liquid itself. It is found that the weaker influence of the external pressure on the pulsed electric strength of liquids in the nanosecond range is caused by a transition to the ionization mechanism for the anode breakdown at elevated pressures.