Predicting structural models for silicon clusters

This article introduces an efficient method to generate structural models for medium-sized silicon clusters. Geometrical information obtained from previous investigations of small clusters is initially sorted and then introduced into our predictor algorithm in order to generate structural models for large clusters. The method predicts geometries whose binding energies are close (95%) to the corresponding value for the ground-state with very low computational cost. These predictions can be used as a very good initial guess for any global optimization algorithm. As a test case, information from clusters up to 14 atoms was used to predict good models for silicon clusters up to 20 atoms. We believe that the new algorithm may enhance the performance of most optimization methods whenever some previous information is available. (C) 2003 Wiley Periodicals, Inc.

Speedup and scalability analysis of Master-Slave applications on large heterogeneous clusters

Although cluster environments have an enormous potential processing power, real applications that take advantage of this power remain an elusive goal. This is due, in part, to the lack of understanding about the characteristics of the applications best suited for these environments. This paper focuses on Master/Slave applications for large heterogeneous clusters. It defines application, cluster and execution models to derive an analytic expression for the execution time. It defines speedup and derives speedup bounds based on the inherent parallelism of the application and the aggregated computing power of the cluster. The paper derives an analytical expression for efficiency and uses it to define scalability of the algorithm-cluster combination based on the isoefficiency metric. Furthermore, the paper establishes necessary and sufficient conditions for an algorithm-cluster combination to be scalable which are easy to verify and use in practice. Finally, it covers the impact of network contention as the number of processors grow. (C) 2007 Elsevier B.V. All rights reserved.

Tensile strength of radio frequency cold plasma treated PET fibers - Part 1: Influence of environment and treatment time

This article reports on a series of experiments with polyethylene terepthalate (PET) treated in a radio frequency plasma reactor using argon and oxygen as a gas fuel, for treatment times equal to 5 s, 20 s, 30 s, and 100 s. The mechanical strength modification of PET fibers, evaluated by tensile tests on monofilaments, showed that oxygen and argon plasma treatment resulted in a decrease in the average tensile strength compared with the untreated fibers. This reduction in tensile strength is more significant for argon plasma and is very sensitive to the treatment time for oxygen plasma. Scanning electron microscopy (SEM) used to analyze the effects of cold plasma treatment on fiber surfaces indicates differences in roughness profiles depending on the type of treatments, which were associated with variations in mechanical strength. Differences in the roughness profile, surveyed through an image analysis method, provided the distance of roughness interval, D-ri. This parameter represents the number of peaks contained in a unit length and was introduced to correlate fiber surface condition, before and after cold plasma treatments, and average tensile strength. Statistical analysis of experimental data, using Weibull cumulative distribution and linear representation, was performed to explain influences of treatment time and environmental effects on mechanical properties. The shape parameter, alpha, and density parameter, beta, from the Weibull distribution function were used to indicate the experimental data range and to confirm the mechanical performance obtained experimentally.

NUMERICAL STUDY OF A PERTURBED EINSTEIN-DESITTER COSMOLOGICAL MODEL

Given the ever-increasing scale of structures discovered in the universe, we solve Einstein's equations numerically, under simplifying assumptions, to examine how this lack of uniformity affects the metric of Einstein-de Sitter cosmology. The results confirm the qualitative conclusion of Barrow, that a large density contrast is compatible with much smaller metric perturbations. The contribution of this peculiar gravity to the redshift might complicate studies of peculiar motions of galaxies, although it appears that the distortion is small for nearby clusters.

(5,10,15,20-Tetra(4-pyridil)porphinato)manganes(III) acetate modified by four mu(3)-oxo-triruthenium acetate clusters: synthesis, characterization, electrochemical behavior and catalytic activity

A novel supermolecule constituted by four mu(3)-oxo-triruthenium acetate clusters coordinated to manganese(III)-meso -tetra(4-pyridil)porphyrin acetate ([MnTPyP]CH3COO) has been synthesized. Characterization has been performed by UV-Vis and H-1 NMR spectroscopy. The electrochemical behavior (cyclic voltammetry and spectroelectrochemistry) in N,N'-dimethylformamide has been analyzed in terms of five redox processes: three related to peripheral clusters (Ru-IV,Ru-III,Ru-III/Ru-III,Ru-III,Ru-III/Ru-III,Ru-II,Ru-II) and two centered on the Mn-porphyrin core ((MnP)-P-III/(MnP)-P-II/(MnP2-)-P-II). A direct comparison has been performed between MnTCP and MnTPyP as catalysts for the cyclooctene and cyclohexane oxidation reactions. The improved selectivity exhibited by the supramolecular catalyst for cyclohexane oxidation has been ascribed to electronic effects on the oxomanganese(V) porphyrin species induced by the four peripheral clusters, in the formal (RuRuRuIII)-Ru-IV-Ru-III oxidation state. (C) 2000 Elsevier B.V. S.A. All rights reserved.

Spin tunneling in magnetic molecules: Quantitative estimates for Fe8 clusters

Spin tunneling in the particular case of the magnetic molecular cluster octanuclear iron(III), Fe8, is treated by an effective Hamiltonian that allows for an angle-based description of the process. The presence of an external magnetic field along the easy axis is also taken into account in this description. Analytic expressions for the energy levels and barriers are obtained from a harmonic approximation of the potential function which give results in good agreement with the experimental results. The energy splittings due to spin tunneling is treated in an adapted WKB approach and it is shown that the present description can give results to a reliable degree of accuracy. (c) 2007 Elsevier B.V. All rights reserved.

Effect of partial preferential orientation and distortions in octahedral clusters on the photoluminescence properties of FeWO4 nanocrystals

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Selection of radio transmitter and attachment method for post-release monitoring of captive-bred reintroduced Red-billed Curassow Crax blumenbachii, Brazil

Long-term monitoring of reintroduced individuals is a central component of many endangered species reintroduction programs. Radio-telemetry techniques are rarely used to monitor reintroduced captive-bred Cracids and few data exist regarding possible adverse effects of radio-tagging Cracids. In this study, we identify an appropriate radio transmitter design and develop a suitable attachment method that minimizes anthropogenic influence and enables long-term, post-release monitoring (2-3 years) of reintroduced captive-bred Red-billed Curassows in the Brazilian Atlantic Rainforest. We also review studies about the effects of different VHF radio transmitter models on survival, reproduction, behavior, and physiology of Galliformes.

Effects of thermal annealing on the semi-insulating properties of radio frequency magnetron sputtering-produced germanate thin films

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Barriers to environmental management in clusters of small businesses in Brazil and Japan: from a lack of knowledge to a decline in traditional knowledge

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Optical and dielectric relaxor behaviour of Ba(Zr0.25Ti0.75)O-3 ceramic explained by means of distorted clusters

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Photoluminescence behavior in MgTiO3 powders with vacancy/distorted clusters and octahedral tilting

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Generalized simulated annealing: Application to silicon clusters

We have compared the recently introduced generalized simulated annealing (GSA) with conventional simulated annealing (CSA). GSA was tested as a tool to obtain the ground-state geometry of molecules. We have used selected silicon clusters (Sin, n=4-7,10) as test cases. Total energies were calculated through tight-binding molecular dynamics. We have found that the replacement of Boltzmann statistics (CSA) by Tsallis's statistics (GSA) has the potential to speed up optimizations with no loss of accuracy. Next, we applied the GSA method to study the ground-state geometry of a 20-atom silicon cluster. We found an original geometry, apparently lower in energy than those previously described in the literature.

Plasma-deposition of Ag-containing polyethyleneoxide-like coatings

Ag-containing polyethyleneoxide (FEO)-like thin films have been deposited in Radio Frequency Glow Discharges fed with vapors of diethyleneglycol-dimethyl-ether and argon. Proper experimental conditions have been utilized in order to fragment the monomer in the glow and, at the same time, sputter Ag from the silver RF cathode of the reactor, in a way that polyethyleneoxide(PEO)-like coatings with embedded Ag clusters have been deposited at the ground electrode. The composition of the coatings has been investigated by means of different techniques; the plasma process has been investigated by means of Actinometric Optical Emission Spectroscopy. A correlation has been found between the amount of silver embedded in the coatings and that sputtered in the discharge, monitored by actinometry, that could eventually be utilized to control in situ the deposition process.