Structure evolution during the cooling and coalesced cooling processes of Cu-Co bimetallic clusters

Constant-temperature molecular dynamics with general EAM was employed to study the structure evolutions during the cooling and coalesced cooling processes of Cu-Co bimetallic clusters. It shows that the desired particle morphologies and structures can be obtained by controlling the composition and distribution of hetero atoms during synthesis process.     

AFM Study on the Formation Mechanism and Microstructure of Ni Atomic Aggregates on Liquid Substrates

We study the formation mechanism and microstructure of nickel （Ni） atomic aggregates on the silicone oil surfaces by atomic force microscopy （AFM）. Initially, the deposited atoms nucleate and form the compact clusters on the liquid surfaces. Then they perform Brownian motion and adhere upon impact. Finally the branched aggregates are formed. The Ni aggregates exhibit granular structure. The mean size of the granularities in the aggregates is of the order of 10 nm and it decreases with the nominal film thickness. The experiment shows that the Ni aggregates perform a directional diffusion towards the sample edge. The interpretation for this phenomenon is presented.     

Structural and energetic properties of sodium clusters

In this work we present results from a theoretical study on the properties of sodium clusters. The structures of the global total-energy minima have been determined using two different methods. With the parameterized density-functional tight-binding method (DFTB) combined with a genetic-algorithm we investigated the properties of Na_N clusters with cluster size up to 20 atoms, and with our own Aufbau/Abbau algorithm together with the embedded-atom method (EAM) up to 60 atoms. The two sets of results from the independent calculations are compared and a stability function is studied as function of the cluster size. Due to the electronic effects included in the DFTB method and the packing effects included in the EAM we have obtained different global-minima structures and different stability functions.     

Dynamics of the Langevin model subjected to colored noise: Functional-integral method

We have discussed the dynamics of Langevin model subjected to colored noise, by using the functional-integral method (FIM) combined with equations of motion for mean and variance of the state variable. Two sets of colored noise have been investigated: (a) one additive and one multiplicative colored noise, and (b) one additive and two multiplicative colored noise. The case (b) is examined with relevance to a recent controversy on the stationary subthreshold voltage distribution of an integrate-and-fire model including stochastic excitatory and inhibitory synapses and a noisy input. We have studied the stationary probability distribution and dynamical responses to time-dependent (pulse and sinusoidal) inputs of the linear Langevin model. Model calculations have shown that results of the FIM are in good agreement with those of direct simulations (DSs). A comparison is made among various approximate analytic solutions such as the universal colored noise approximation (UCNA). It has been pointed out that dynamical responses to pulse and sinusoidal inputs calculated by the UCNA are rather different from those of DS and the FIM, although they yield the same stationary distribution.     

Hybridized kinetic energy functional for orbital-free density functional method

We propose a hybridized kinetic energy functional, aTTF+bTvW, where TTF is the Thomas-Fermi functional and TvW the von Weizsäcker functional while a and b are adjustable parameters. The new functional is implemented in orbital-free plane-wave density functional method, in which a conjugate-gradient line-search scheme of electronic minimization is incorporated. Calculations with the fitted a and b show that this kinetic energy functional can describe the structures of small Si, Al and Si-Al alloy clusters with reasonable accuracy.     

High-Density Stacked Ru Nanocrystals for Nonvolatile Memory Application

Stacked ruthenium （Ru） nanocrystals （NCs） are formed by rapid thermal annealing for the whole gate stacks and embedded in memory structure, which is compatible with conventional CMOS technology. Ru NCs with high density （3 × 10^12 cm-2）, small size （2 4nm） and good uniformity both in aerial distribution and morphology are formed. Attributed to the higher surface trap density, a memory window of 5.2 V is obtained with stacked Ru NCs in comparison to that of 3.5 V with single-layer samples. The stacked Ru NCs device also exhibits much better retention performance because of Coulomb blockade and vertical uniformity between stacked Ru NCs.     

Geometric magic numbers of sodium clusters: Interpretation of the melting behaviour

Putative global minima of sodium clusters with up to 380 atoms have been located for two model interatomic potentials in order to identify the structures responsible for the size-dependence of the thermodynamic properties in experiments. Structures based upon the Mackay icosahedra predominate for both potentials, and the magic numbers for the Murrell-Mottram model show excellent agreement with the sizes at which maxima in the latent heat and entropy change at melting have been found in experiment. In particular, the magic numbers at sizes intermediate between the complete Mackay icosahedra are due to unusual twisted icosahedral structures.     

The calculation of transition probabilities for atomic oxygen

In this contribution we present scanning tunnelling microscopy (STM) and spectroscopy (STS) investigations on isolated cobalt clusters in contact with Ge(001). Mass-filtered nanoparticles with diameters ranging from 3 to 11 nm are generated using an arc cluster ion source (ACIS) and deposited under soft landing conditions (E_kin/atom < 0.5 eV). Since the tip radius is of the same order as the nanoparticle diameters the recorded STM images are significantly affected by tip folding. By means of the “blind reconstruction method" it is possible to approximate the tip shape. After a respective deconvolution of the image structural features of the particle facets become observable. According to the equilibrium shape of the clusters being a truncated octahedron in the size range under investigation, hexagonal and rectangular features appear in the images. STS is sensitive to occupied and unoccupied states near the Fermi level and reveals the existence of distinct states in the tunnelling conductivity of the substrate as well as on the clusters. The richly structured density of states of the germanium surface serves here as tip condition test. First measurements of the tunnelling conductivity of the Co_N/Ge(001) are presented and discussed.     

A unified model for Sierpinski networks with scale-free scaling and small-world effect

In this paper, we propose an evolving Sierpinski gasket, based on which we establish a model of evolutionary Sierpinski networks (ESNs) that unifies deterministic Sierpinski network [Z.Z. Zhang, S.G. Zhou, T. Zou, L.C. Chen, J.H. Guan, Eur. Phys. J. B 60 (2007) 259] and random Sierpinski network [Z.Z. Zhang, S.G. Zhou, Z. Su, T. Zou, J.H. Guan, Eur. Phys. J. B 65 (2008) 141] to the same framework. We suggest an iterative algorithm generating the ESNs. On the basis of the algorithm, some relevant properties of presented networks are calculated or predicted analytically. Analytical solution shows that the networks under consideration follow a power-law degree distribution, with the distribution exponent continuously tuned in a wide range. The obtained accurate expression of clustering coefficient, together with the prediction of average path length reveals that the ESNs possess small-world effect. All our theoretical results are successfully contrasted by numerical simulations. Moreover, the evolutionary prisoner’s dilemma game is also studied on some limitations of the ESNs, i.e., deterministic Sierpinski network and random Sierpinski network.     

Dynamics of real financial markets: A reply to Frank’s comment

This reply addresses the assertion in the comment of T.D. Frank [T.D. Frank, Physica A 387 (2008) 773] on our paper [K.E. Bassler, G.H. Gunaratne, J.L. McCauley, Physica A 369 (2006) 343] that the approach to modeling financial markets that we propose is unrealistic. In our paper, we considered variable diffusion processes that have a diffusion coefficient that varies with both position (return in finance) and time, and used them to show that measuring a Hurst exponent H≠1/2 in a time series does not necessarily imply correlations between increments. We also proposed that such a variable diffusion process is the underlying stochastic process governing the dynamics of financial markets. Frank asserts that this is unrealistic because variable diffusion processes with H≠1/2 are driven with a “force” that varies in time as a power law. He claims, instead, that markets obey nonextensive thermostatistics. We discuss evidence from a recently published empirical study of the Euro-Dollar exchange rate [K.E. Bassler, J.L. McCauley, G.H. Gunaratne, PNAS 104 (2007) 17287] that shows that the market can be described with a variable diffusion process, but is inconsistent with nonextensive thermostatistics. This evidence demonstrates that our modeling approach is realistic and accurate.     

Adsorption and photocatalytic degradation of methylene blue on Zn1−xCuxS nanoparticles prepared by a simple green method

Nanoparticles of Zn_1−xCu_xS with various dopant contents (0 ≤ x ≤ 0.15) were prepared in water by refluxing for 90 min at about 95 °C. Powder X-ray diffraction (XRD) patterns of the nanoparticles demonstrate that loading of Cu²⁺ ions does not change the crystal structure of ZnS. Scanning electron microscopy (SEM) images demonstrate that size of the nanoparticles decreases with increasing Cu²⁺ ions. UV-Vis diffuse reflectance spectra (DRS) of the nanoparticles show significant absorption in visible light region. Adsorption capacity of the nanoparticles for methylene blue (MB) increases with mole fraction of copper ions. Photocatalytic activity of the nanoparticles toward photodegradation of MB was evaluated under visible light irradiation. The results indicate that Zn_0.85Cu_0.15S nanoparticles exhibit highest photocatalytic activity among the prepared samples. Moreover, effects of refluxing time applied for preparation of the nanoparticles and calcination temperature were investigated.     

A decomposed equation for local entropy and entropy production in volume-preserving coarse-grained systems

In this study an equation for the local entropy is derived based on the formulation of a master equation and is applied to volume-preserving maps. The equation consists of the following terms: unsteady, convection, diffusion, probability-weighted phase space volume expansion rate, nonnegative entropy production, and residuals. The decomposition makes it possible to evaluate entropy production in terms of microscopic dynamics and is expected to be applicable to many coarse-grained systems on the phase space. When it is applied to two volume-preserving multibaker chain systems it is confirmed that the summation of the nonnegative entropy production on each site numerically coincides with the entropy production introduced by Gilbert et al. [T. Gilbert, J.R. Dorfman, P. Gaspard, Entropy production, fractals, and relaxation to equilibrium, Phys. Rev. Lett. 85 (2000) 1606-1609] and the phenomenological expression both in nonequilibrium steady and unsteady states. The coincidence is brought about by the fact that the residual terms vanish in the thermodynamic limit when they are integrated on each site. It follows that the entropy production is dominated by the nonnegative entropy production term and becomes positive in nonequilibrium states.     

Synthesis of Ni-doped InTaO4 nanocrystallites by reactive pulsed laser ablation for application to visible-light-operating photocatalysts

Ni-doped InTaO₄ nanocrystallites were synthesized by a reactive pulsed laser ablation process, aiming at visible-light-operating photocatalysts. The third harmonics beam of a Nd:YAG laser was focused onto a sintered In_0.9Ni_0.1TaO_4−δ target in mixture background gases (O₂ + He). The deposited species were columnar-structured porous films consisting of primary nanocrystallites. The mean diameter of the primary nanocrystallites was 4 nm. Optical absorption characteristics, especially in low absorbance (sub-band) regions, were evaluated by photoacoustic spectroscopy. Absorption in the sub-band region decreased drastically with increasing O₂ partial pressures. It is inferred that oxygen deficiencies are suppressed, because of enough oxygen vapors in the reactive background gases. An absorption band around 420 nm appeared obviously in O₂ partial pressures above 5%, in the Ni-doped InTaO₄ nanocrystallites. The visible region absorption band is presumably attributed to the Ni 3d-eg orbitals. In contrast, pure InTaO₄ nanocrystallites showed a sharp band edge, without the visible absorption band.     

Fragmentation of water clusters: Molecular-dynamics simulation study

The fragmentation of water clusters, [(H ₂ O)_n;n = 2-8], have been investigated by using molecular-dynamics simulation method. In the simulations a polarizable-dissociable potential energy function for water has been used. Particular attention has bee paid to investigate the effect of structural properties and cluster size on the fragmentation. Received 27 April 2000 and Received in final form 6 October 2000     

The structure of 55-atom Cu–Au bimetallic clusters: Monte Carlo study

We have investigated segregation phenomena in Cu–Au bimetallic clusters with decahedral structures at 100 K and 300 K, based on the second-moment approximation of the tight-binding (TB-SMA) potentials by using Monte Carlo method. The simulation results indicate that there are three regions (split, three-shell onion-like and core-shell region) at 100 K and two regions (split and core-shell) at 300 K with the structure of decahedral clusters, as the chemical potential difference Δμ changes. It is found that the structure of decahedral clusters undergoes a division into smaller clusters in the split region. In the core-shell structure, Au atoms are enriched in surface and Cu atoms occupy the core of the clusters because of the different surface energy of Cu and Au. The Au atoms are enriched in the surface shell, and the Cu atoms are in the middle shell, while a single Au atom is located in the center to form the three-shell onion-like structure. The structure and binding energy of smaller clusters after splitting are also discussed. The Au atoms generally lie on the surface of the smaller clusters after splitting.     

Mass-selected Ag<Subscript>3</Subscript> clusters soft-landed onto MgO/Mo(100): femtosecond photoemission and first-principles simulations

The electronic structure of supported mass-selected Ag₃ clusters is analyzed by joint femtosecond photoemission spectroscopy and ab initio theoretical investigations. A wide band gap insulating magnesia ultra-thin film on Mo(100) has been chosen as substrate in order to minimize the electronic interaction between metal clusters and support. After magnesia ultra-thin film preparation no photoemission from the molybdenum substrate is observed anymore, instead very weak two photon photoemission is detected possibly originating from surface or subsurface oxide defect states. Soft-landing deposition of 2 of atomic monolayer equivalents of Ag₃ clusters results in the disappearance also of the MgO two photon photoemission signal, while a strong single photon photoemission signal is detected from states located directly below the Fermi level. The theoretical study of structural, electronic and optical properties of Ag₃ at two model sites of MgO (100), the stoichiometric MgO(100) and an F_S-center defect, based on the DFT method and the embedded cluster model provides insight into the interactions between the cluster and the support which are responsible for the characteristic spectroscopic features.     

Resonant phenomena in extended chaotic systems subject to external noise: The Lorenz’96 model case

We have investigated the effects of noise on an extended chaotic system. The chosen model is the Lorenz’96, a type of “toy” model used for climate studies. Through the analysis of the system’s time evolution and its time and space correlations, we have obtained numerical evidence for two distinct stochastic resonance-like behaviors. Such behaviors are seen when both the usual and a generalized signal-to-noise ratio functions are depicted as a function of the external noise intensity, or of the system size. The underlying mechanisms seem to be associated with a noise-induced chaos reduction. The possible relevance of these and other findings for an optimal climate prediction are discussed.     

Boltzmann-Gibbs thermal equilibrium distribution for classical systems and Newton law: a computational discussion

We implement a general numerical calculation that allows for a direct comparison between nonlinear Hamiltonian dynamics and the Boltzmann-Gibbs canonical distribution in Gibbs Γ-space. Using paradigmatic first-neighbor models, namely, the inertial XY ferromagnet and the Fermi-Pasta-Ulam β-model, we show that at intermediate energies the Boltzmann-Gibbs equilibrium distribution is a consequence of Newton second law (F=ma). At higher energies we discuss partial agreement between time and ensemble averages.