Disorder induced topological transition in graphene with random adatoms
NASA Astrophysics Data System (ADS)
Castro, Eduardo; López-Sancho, María; Vozmediano, María
2015-03-01
Abstract One of the first proposals for a two-dimensional topological insulator was made for graphene, the so called Kane-Mele model, but the very low spin-orbit coupling makes this phase undetectable. It has been suggested that randomly depositing certain heavy adatoms can amplify the effect by many orders, and that a dilute concentration should be enough to open a detectable topological gap. Still lacking, however, is a precise determination of the critical density of random adatoms based in the evolution of the topological index. Based in a finite size analysis of the topological index as a function of the density of randomly distributed adatoms, and also on the localization properties of the system accessed through the Lyapunov exponent, we not only determine the critical density but also establish the nature of this peculiar topological transition. EC acknowledge the financial support of FCT-Portugal through Grant No. EXPL/FIS-NAN/1720/2013.
Does Random Dispersion Help Survival?
NASA Astrophysics Data System (ADS)
Schinazi, Rinaldo B.
2015-04-01
Many species live in colonies that prosper for a while and then collapse. After the collapse the colony survivors disperse randomly and found new colonies that may or may not make it depending on the new environment they find. We use birth and death chains in random environments to model such a population and to argue that random dispersion is a superior strategy for survival.
UNSTEADY DISPERSION IN RANDOM INTERMITTENT FLOW
The longitudinal dispersion coefficient of a conservative tracer was calculated from flow tests in a dead-end pipe loop system. Flow conditions for these tests ranged from laminar to transitional flow, and from steady to intermittent and random. Two static mixers linked in series...
Precise Nanoelectronics with Adatom Chains
NASA Technical Reports Server (NTRS)
Yamada, Toshishige
1999-01-01
Adatom chains on an atomically regulated substrate will be building components in future precise nanoelectronics. Adatoms need to be secured with chemical bonding, but then electronic isolation between the adatom and substrate systems is not guaranteed. A one-dimensional model shows that good isolation with existence of surface states is expected on an s-p crossing substrate such as Si, Ge, or GaAs, reflecting the bulk nature of the substrate. Isolation is better if adatoms are electronically similar to the substrate atoms, and can be manipulated by hydrogenation. Chain structures with group IV adatoms with two chemical bonds, or group III adatoms with one chemical bond, are semiconducting, reflecting the surface nature of the substrate. These structures are unintentionally doped due to the charge transfer across the chemical bonds. Physical properties of adatom chains have to be determined for the unified adatom-substrate system.
Optical pulse propagation in fibers with random dispersion
NASA Astrophysics Data System (ADS)
Abdullaev, F. Kh.; Navotny, D. V.; Baizakov, B. B.
2004-05-01
The propagation of optical pulses in two types of fibers with randomly varying dispersion is investigated. The first type refers to a uniform fiber dispersion superimposed by random modulations with a zero mean. The second type is the dispersion-managed fiber line with fluctuating parameters of the dispersion map. Application of the mean field method leads to the nonlinear Schrödinger equation (NLSE) with a dissipation term, expressed by a fourth-order derivative of the wave envelope. The prediction of the mean field approach regarding the decay rate of a soliton is compared with that of the perturbation theory based on the inverse scattering transform (IST). A good agreement between these two approaches is found. Possible ways of compensation of the radiative decay of solitons using the linear and nonlinear amplification are explored. The corresponding mean field equation coincides with the complex Swift-Hohenberg equation. The condition for the autosolitonic regime in propagation of optical pulses along a fiber line with fluctuating dispersion is derived and the existence of autosoliton (dissipative soliton) is confirmed by direct numerical simulation of the stochastic NLSE. The dynamics of solitons in optical communication systems with random dispersion-management is further studied applying the variational principle to the mean field NLSE, which results in a system of ODEs for soliton parameters. Extensive numerical simulations of the stochastic NLSE, mean field equation and corresponding set of ODEs are performed to verify the predictions of the developed theory.
Indirect exchange interaction between magnetic adatoms in graphene
NASA Astrophysics Data System (ADS)
Krainov, I. V.; Rozhansky, I. V.; Averkiev, N. S.; Lähderanta, E.
2015-10-01
We present a theoretical study of indirect exchange interaction between magnetic adatoms in graphene. The coupling between the adatoms to a graphene sheet is described in the framework of a tunneling Hamiltonian. We account for the possibility of this coupling being of resonant character if a bound state of the adatom effectively interacts with the continuum of 2D delocalized states in graphene. In this case the indirect exchange between the adatoms mediated by the 2D carriers appears to be substantially enhanced compared to the results known from Ruderman-Kittel-Kasuya-Yosida (RKKY) theory. Moreover, unlike the results of RKKY calculations in the case of resonant exchange, the magnetic coupling between the adatoms sitting over different graphene sublattices does not cancel each other. Thus, for a random distribution of the magnetic adatoms over a graphene surface, a nonzero magnetic interaction is expected. We also suggest the idea of controlling the magnetism by driving the tunnel coupling in and out of resonance by a gate voltage.
Smallest Nanoelectronics with Adatom Chains
NASA Technical Reports Server (NTRS)
Yamada, Toshishige; Saini, Subhash (Technical Monitor)
1998-01-01
This viewgraph presentation is focused on the general aspect of atomic chain electronics that I have been studying. Results have been published before, but are being rederived here using a new physical/mathematical picture/model, which deepens the physical understanding. Precise adatom structures can be used as a template on a regulated surface with no uncertainty.
Random walk approach for dispersive transport in pipe networks
NASA Astrophysics Data System (ADS)
Sämann, Robert; Graf, Thomas; Neuweiler, Insa
2016-04-01
Keywords: particle transport, random walk, pipe, network, HYSTEM-EXTAN, OpenGeoSys After heavy pluvial events in urban areas the available drainage system may be undersized at peak flows (Fuchs, 2013). Consequently, rainwater in the pipe network is likely to spill out through manholes. The presence of hazardous contaminants in the pipe drainage system represents a potential risk to humans especially when the contaminated drainage water reaches the land surface. Real-time forecasting of contaminants in the drainage system needs a quick calculation. Numerical models to predict the fate of contaminants are usually based on finite volume methods. Those are not applicable here because of their volume averaging elements. Thus, a more efficient method is preferable, which is independent from spatial discretization. In the present study, a particle-based method is chosen to calculate transport paths and spatial distribution of contaminants within a pipe network. A random walk method for particles in turbulent flow in partially filled pipes has been developed. Different approaches for in-pipe-mixing and node-mixing with respect to the geometry in a drainage network are shown. A comparison of dispersive behavior and calculation time is given to find the fastest model. The HYSTEM-EXTRAN (itwh, 2002) model is used to provide hydrodynamic conditions in the pipe network according to surface runoff scenarios in order to real-time predict contaminant transport in an urban pipe network system. The newly developed particle-based model will later be coupled to the subsurface flow model OpenGeoSys (Kolditz et al., 2012). References: Fuchs, L. (2013). Gefährdungsanalyse zur Überflutungsvorsorge kommunaler Entwässerungssysteme. Sanierung und Anpassung von Entwässerungssystemen-Alternde Infrastruktur und Klimawandel, Österreichischer Wasser-und Abfallwirtschaftsverband, Wien, ISBN, 978-3. itwh (2002). Modellbeschreibung, Institut für technisch-wissenschaftliche Hydrologie Gmb
Doligez, Blandine; Pärt, Tomas
2008-11-01
philopatric and dispersing individuals, others, based on adult and juvenile survival, are open to the alternative explanation of biased fitness estimates. 6. We list three potential ways of reducing the risk of making wrong inferences on biased fitness estimates due to such non-random dispersal behaviour between dispersing and philopatric individuals: (a) diagnosing effects of non-random dispersal, (b) reducing the effects of spatially limited study area and (c) performing controlled experiments. PMID:18808435
Adatom bond-induced geometric and electronic properties of passivated armchair graphene nanoribbons.
Lin, Yu-Tsung; Chung, Hsien-Ching; Yang, Po-Hua; Lin, Shih-Yang; Lin, Ming-Fa
2015-07-01
The geometric and electronic properties of passivated armchair graphene nanoribbons, enriched by strong chemical bonding between edge-carbons and various adatoms, are investigated by first-principle calculations. Adatom arrangements, bond lengths, charge distributions, and energy dispersions are dramatically changed by edge passivation. Elements with an atomic number of less than 20 are classified into three types depending on the optimal geometric structures: planar and non-planar structures, the latter of which are associated with specific arrangements and stacked configurations of adatoms. Especially, the nitrogen passivated nanoribbon is the most stable one with a heptagon-pentagon structure at the edges. The low-lying band structures are drastically varied, exhibiting non-monotonous energy dispersions and adatom-dominated bands. A relationship between energy gaps and ribbon widths no longer exists, and some adatoms further induce a semiconductor-metal transition. All the main characteristics are directly reflected in the density of states, revealing dip structures, plateaus, symmetric peaks, and square-root divergent asymmetric peaks. PMID:26051862
Flow Intermittency, Dispersion, and Correlated Continuous Time Random Walks in Porous Media
de Anna, Pietro; Le Borgne, Tanguy; Dentz, Marco; Tartakovsky, Alexandre M.; Bolster, Diogo; Davy, Philippe
2013-05-01
We study the intermittency of fluid velocities in porous media and its relation to anomalous dispersion. Lagrangian velocities measured at equidistant points along streamlines are shown to form a spatial Markov process. As a consequence of this remarkable property, the dispersion of fluid particles can be described by a continuous time random walk with correlated temporal increments. This new dynamical picture of intermittency provides a direct link between the microscale flow, its intermittent properties, and non-Fickian dispersion.
Chertkov, Michael; Gabitov, Ildar
2004-03-02
The present invention provides methods and optical fibers for periodically pinning an actual (random) accumulated chromatic dispersion of an optical fiber to a predicted accumulated dispersion of the fiber through relatively simple modifications of fiber-optic manufacturing methods or retrofitting of existing fibers. If the pinning occurs with sufficient frequency (at a distance less than or are equal to a correlation scale), pulse degradation resulting from random chromatic dispersion is minimized. Alternatively, pinning may occur quasi-periodically, i.e., the pinning distance is distributed between approximately zero and approximately two to three times the correlation scale.
Optimally conductive networks in randomly dispersed CNT:graphene hybrids
NASA Astrophysics Data System (ADS)
Shim, Wonbo; Kwon, Youbin; Jeon, Seung-Yeol; Yu, Woong-Ryeol
2015-11-01
A predictive model is proposed that quantitatively describes the synergistic behavior of the electrical conductivities of CNTs and graphene in CNT:graphene hybrids. The number of CNT-to-CNT, graphene-to-graphene, and graphene-to-CNT contacts is calculated assuming a random distribution of CNTs and graphene particles in the hybrids and using an orientation density function. Calculations reveal that the total number of contacts reaches a maximum at a specific composition and depends on the particle sizes of the graphene and CNTs. The hybrids, prepared using inkjet printing, are distinguished by higher electrical conductivities than that of 100% CNT or graphene at certain composition ratios. These experimental results provide strong evidence that this approach involving constituent element contacts is suitable for investigating the properties of particulate hybrid materials.
Optimally conductive networks in randomly dispersed CNT:graphene hybrids
Shim, Wonbo; Kwon, Youbin; Jeon, Seung-Yeol; Yu, Woong-Ryeol
2015-01-01
A predictive model is proposed that quantitatively describes the synergistic behavior of the electrical conductivities of CNTs and graphene in CNT:graphene hybrids. The number of CNT-to-CNT, graphene-to-graphene, and graphene-to-CNT contacts is calculated assuming a random distribution of CNTs and graphene particles in the hybrids and using an orientation density function. Calculations reveal that the total number of contacts reaches a maximum at a specific composition and depends on the particle sizes of the graphene and CNTs. The hybrids, prepared using inkjet printing, are distinguished by higher electrical conductivities than that of 100% CNT or graphene at certain composition ratios. These experimental results provide strong evidence that this approach involving constituent element contacts is suitable for investigating the properties of particulate hybrid materials. PMID:26564249
NASA Astrophysics Data System (ADS)
Alejos, Ana Vazques; Dawood, Muhammad
2012-06-01
In this contribution we examine the propagation of an ultrawideband (UWB) random noise signal through dispersive media such as soil, vegetation, and water, using Fourier-based analysis. For such media, the propagated signal undergoes medium-specific impairments which degrade the received signal in a different way than the non-dispersive propagation media. Theoretically, larger penetration depths into a dispersive medium can be achieved by identifying and detecting the precursors, thereby offering significantly better signal-to-noise ratio and enhanced imaging. For a random noise signal, well defined precursors in term of peak-amplitude don't occur. The phenomenon must therefore be studied in terms of energy evolution. Additionally, the distortion undergone by the UWB random noise signal through a dispersive medium can introduce frequency-dependent uncertainty or noise in the received signal. This leads to larger degradation of the cross-correlation function (CCF), mainly in terms of sidelobe levels and main peak deformation, and consequently making the information retrieval difficult. We would further analyze one method to restore the shape and carrier frequency of the input UWB random noise signal, thereby, improving the CCF estimation.
Calibration of Discrete Random Walk (DRW) Model via G.I Taylor's Dispersion Theory
NASA Astrophysics Data System (ADS)
Javaherchi, Teymour; Aliseda, Alberto
2012-11-01
Prediction of particle dispersion in turbulent flows is still an important challenge with many applications to environmental, as well as industrial, fluid mechanics. Several models of dispersion have been developed to predict particle trajectories and their relative velocities, in combination with a RANS-based simulation of the background flow. The interaction of the particles with the velocity fluctuations at different turbulent scales represents a significant difficulty in generalizing the models to the wide range of flows where they are used. We focus our attention on the Discrete Random Walk (DRW) model applied to flow in a channel, particularly to the selection of eddies lifetimes as realizations of a Poisson distribution with a mean value proportional to κ / ɛ . We present a general method to determine the constant of this proportionality by matching the DRW model dispersion predictions for fluid element and particle dispersion to G.I Taylor's classical dispersion theory. This model parameter is critical to the magnitude of predicted dispersion. A case study of its influence on sedimentation of suspended particles in a tidal channel with an array of Marine Hydrokinetic (MHK) turbines highlights the dependency of results on this time scale parameter. Support from US DOE through the Northwest National Marine Renewable Energy Center, a UW-OSU partnership.
Electronic transport in the quantum spin Hall state due to the presence of adatoms in graphene
NASA Astrophysics Data System (ADS)
Lima, Leandro; Lewenkopf, Caio
Heavy adatoms, even at low concentrations, are predicted to turn a graphene sheet into a topological insulator with substantial gap. The adatoms mediate the spin-orbit coupling that is fundamental to the quantum spin Hall effect. The adatoms act as local spin-orbit scatterer inducing hopping processes between distant carbon atoms giving origin to transverse spin currents. Although there are effective models that describe spectral properties of such systems with great detail, quantitative theoretical work for the transport counterpart is still lacking. We developed a multiprobe recursive Green's function technique with spin resolution to analyze the transport properties for large geometries. We use an effective tight-binding Hamiltonian to describe the problem of adatoms randomly placed at the center of the honeycomb hexagons, which is the case for most transition metals. Our choice of current and voltage probes is favorable to experiments since it filters the contribution of only one spin orientation, leading to a quantized spin Hall conductance of e2 / h . We also discuss the electronic propagation in the system by imaging the local density of states and the electronic current densities. The authors acknowledge the Brazilian agencies CNPq, CAPES, FAPERJ and INCT de Nanoestruturas de Carbono for financial support.
Wave-induced fluid flow in random porous media: attenuation and dispersion of elastic waves.
Müller, Tobias M; Gurevich, Boris
2005-05-01
A detailed analysis of the relationship between elastic waves in inhomogeneous, porous media and the effect of wave-induced fluid flow is presented. Based on the results of the poroelastic first-order statistical smoothing approximation applied to Biot's equations of poroelasticity, a model for elastic wave attenuation and dispersion due to wave-induced fluid flow in 3-D randomly inhomogeneous poroelastic media is developed. Attenuation and dispersion depend on linear combinations of the spatial correlations of the fluctuating poroelastic parameters. The observed frequency dependence is typical for a relaxation phenomenon. Further, the analytic properties of attenuation and dispersion are analyzed. It is shown that the low-frequency asymptote of the attenuation coefficient of a plane compressional wave is proportional to the square of frequency. At high frequencies the attenuation coefficient becomes proportional to the square root of frequency. A comparison with the 1-D theory shows that attenuation is of the same order but slightly larger in 3-D random media. Several modeling choices of the approach including the effect of cross correlations between fluid and solid phase properties are demonstrated. The potential application of the results to real porous materials is discussed. PMID:15957744
On the self-averaging of dispersion for transport in quasi-periodic random media
NASA Astrophysics Data System (ADS)
Eberhard, J. P.; Suciu, N.; Vamos, C.
2007-01-01
In this study we present a numerical analysis for the self-averaging of the longitudinal dispersion coefficient for transport in heterogeneous media. This is done by investigating the mean-square sample-to-sample fluctuations of the dispersion for finite times and finite numbers of modes for a random field using analytical arguments as well as numerical simulations. We consider transport of point-like injections in a quasi-periodic random field with a Gaussian correlation function. In particular, we focus on the asymptotic and pre-asymptotic behaviour of the fluctuations with the aid of a probability density function for the dispersion, and we verify the logarithmic growth of the sample-to-sample fluctuations as earlier reported in Eberhard (2004 J. Phys. A: Math. Gen. 37 2549-71). We also comment on the choice of the relevant parameters to generate quasi-periodic realizations with respect to the self-averaging of transport in statistically homogeneous Gaussian velocity fields.
Dark three-sister rogue waves in normally dispersive optical fibers with random birefringence.
Chen, Shihua; Soto-Crespo, Jose M; Grelu, Philippe
2014-11-01
We investigate dark rogue wave dynamics in normally dispersive birefringent optical fibers, based on the exact rational solutions of the coupled nonlinear Schrödinger equations. Analytical solutions are derived up to the second order via a nonrecursive Darboux transformation method. Vector dark "three-sister" rogue waves as well as their existence conditions are demonstrated. The robustness against small perturbations is numerically confirmed in spite of the onset of modulational instability, offering the possibility to observe such extreme events in normal optical fibers with random birefringence, or in other Manakov-type vector nonlinear media. PMID:25401907
Controlling dispersion forces between small particles with artificially created random light fields
NASA Astrophysics Data System (ADS)
Brügger, Georges; Froufe-Pérez, Luis S.; Scheffold, Frank; José Sáenz, Juan
2015-06-01
Appropriate combinations of laser beams can be used to trap and manipulate small particles with optical tweezers as well as to induce significant optical binding forces between particles. These interaction forces are usually strongly anisotropic depending on the interference landscape of the external fields. This is in contrast with the familiar isotropic, translationally invariant, van der Waals and, in general, Casimir-Lifshitz interactions between neutral bodies arising from random electromagnetic waves generated by equilibrium quantum and thermal fluctuations. Here we show, both theoretically and experimentally, that dispersion forces between small colloidal particles can also be induced and controlled using artificially created fluctuating light fields. Using optical tweezers as a gauge, we present experimental evidence for the predicted isotropic attractive interactions between dielectric microspheres induced by laser-generated, random light fields. These light-induced interactions open a path towards the control of translationally invariant interactions with tuneable strength and range in colloidal systems.
Controlling dispersion forces between small particles with artificially created random light fields
Brügger, Georges; Froufe-Pérez, Luis S.; Scheffold, Frank; José Sáenz, Juan
2015-01-01
Appropriate combinations of laser beams can be used to trap and manipulate small particles with optical tweezers as well as to induce significant optical binding forces between particles. These interaction forces are usually strongly anisotropic depending on the interference landscape of the external fields. This is in contrast with the familiar isotropic, translationally invariant, van der Waals and, in general, Casimir–Lifshitz interactions between neutral bodies arising from random electromagnetic waves generated by equilibrium quantum and thermal fluctuations. Here we show, both theoretically and experimentally, that dispersion forces between small colloidal particles can also be induced and controlled using artificially created fluctuating light fields. Using optical tweezers as a gauge, we present experimental evidence for the predicted isotropic attractive interactions between dielectric microspheres induced by laser-generated, random light fields. These light-induced interactions open a path towards the control of translationally invariant interactions with tuneable strength and range in colloidal systems. PMID:26096622
Effective pore-scale dispersion upscaling with a correlated continuous time random walk approach
NASA Astrophysics Data System (ADS)
Le Borgne, T.; Bolster, D.; Dentz, M.; de Anna, P.; Tartakovsky, A.
2011-12-01
We investigate the upscaling of dispersion from a pore-scale analysis of Lagrangian velocities. A key challenge in the upscaling procedure is to relate the temporal evolution of spreading to the pore-scale velocity field properties. We test the hypothesis that one can represent Lagrangian velocities at the pore scale as a Markov process in space. The resulting effective transport model is a continuous time random walk (CTRW) characterized by a correlated random time increment, here denoted as correlated CTRW. We consider a simplified sinusoidal wavy channel model as well as a more complex heterogeneous pore space. For both systems, the predictions of the correlated CTRW model, with parameters defined from the velocity field properties (both distribution and correlation), are found to be in good agreement with results from direct pore-scale simulations over preasymptotic and asymptotic times. In this framework, the nontrivial dependence of dispersion on the pore boundary fluctuations is shown to be related to the competition between distribution and correlation effects. In particular, explicit inclusion of spatial velocity correlation in the effective CTRW model is found to be important to represent incomplete mixing in the pore throats.
NASA Astrophysics Data System (ADS)
Faroughi, S. A.; Huber, C.
2015-12-01
Crystal settling and bubbles migration in magmas have significant effects on the physical and chemical evolution of magmas. The rate of phase segregation is controlled by the force balance that governs the migration of particles suspended in the melt. The relative velocity of a single particle or bubble in a quiescent infinite fluid (melt) is well characterized; however, the interplay between particles or bubbles in suspensions and emulsions and its effect on their settling/rising velocity remains poorly quantified. We propose a theoretical model for the hindered velocity of non-Brownian emulsions of nondeformable droplets, and suspensions of spherical solid particles in the creeping flow regime. The model is based on three sets of hydrodynamic corrections: two on the drag coefficient experienced by each particle to account for both return flow and Smoluchowski effects and a correction on the mixture rheology to account for nonlocal interactions between particles. The model is then extended for mono-disperse non-spherical solid particles that are randomly oriented. The non-spherical particles are idealized as spheroids and characterized by their aspect ratio. The poly-disperse nature of natural suspensions is then taken into consideration by introducing an effective volume fraction of particles for each class of mono-disperse particles sizes. Our model is tested against new and published experimental data over a wide range of particle volume fraction and viscosity ratios between the constituents of dispersions. We find an excellent agreement between our model and experiments. We also show two significant applications for our model: (1) We demonstrate that hindered settling can increase mineral residence time by up to an order of magnitude in convecting magma chambers. (2) We provide a model to correct for particle interactions in the conventional hydrometer test to estimate the particle size distribution in soils. Our model offers a greatly improved agreement with
Liu, Li; Chen, Zheyuan; Wang, Lei; Polyakova Stolyarova, Elena; Taniguchi, Takashi; Watanabe, Kenji; Hone, James; Flynn, George W; Brus, Louis E
2013-04-25
We examine the nucleation kinetics of Au clusters on graphene and explore the relationship with layer number and underlying supporting substrate of graphene. Using the mean field theory of diffusion-limited aggregation, morphology patterns are semiquantitatively analyzed to obtain Au adatom effective diffusion constants and activation energies. Under specified assumptions, the Au adatom diffusion constant for single-layer graphene supported on SiO2 is ∼50 times smaller than that for hexagonal boron nitride (h-BN)-supported graphene and on the order of 800 times smaller than that for multilayer graphite. Bilayer graphene on SiO2 shows a Au adatom diffusion constant similar to single-layer graphene on h-BN. Scanning probe data show that single-layer graphene is far flatter on h-BN than on SiO2. Two factors are proposed as contributing to the observed lower diffusion constants on single-layer graphene: local surface roughness and homogeneous loss of dispersion/van der Waals electronic stability in multilayers. Graphene Raman spectroscopy shows little charge transfer between Au nanoparticles and graphene. PMID:23121443
2001-01-01
The ability of species to migrate and disperse is a trait that has interested ecologists for many years. Now that so many species and ecosystems face major environmental threats from habitat fragmentation and global climate change, the ability of species to adapt to these changes by dispersing, migrating, or moving between patches of habitat can be crucial to ensuring their survival. This book provides a timely and wide-ranging overview of the study of dispersal and incorporates much of the latest research. The causes, mechanisms, and consequences of dispersal at the individual, population, species and community levels are considered. The potential of new techniques and models for studying dispersal, drawn from molecular biology and demography, is also explored. Perspectives and insights are offered from the fields of evolution, conservation biology and genetics. Throughout the book, theoretical approaches are combined with empirical data, and care has been taken to include examples from as wide a range of species as possible.
Ezaki, Naofumi; Watanabe, Yoshifumi; Mori, Hideharu
2015-10-27
As surfactants for preparation of nonaqueous microcapsule dispersions by the emulsion solvent evaporation method, three copolymers composed of stearyl methacrylate (SMA) and glycidyl methacrylate (GMA) with different monomer sequences (i.e., random, block, and block-random) were synthesized by reversible addition-fragmentation chain transfer (RAFT) polymerization. Despite having the same comonomer composition, the copolymers exhibited different functionality as surfactants for creating emulsions with respective dispersed and continuous phases consisting of methanol and isoparaffin solvent. The optimal monomer sequence for the surfactant was determined based on the droplet sizes and the stabilities of the emulsions created using these copolymers. The block-random copolymer led to an emulsion with better stability than obtained using the random copolymer and a smaller droplet size than achieved with the block copolymer. Modification of the epoxy group of the GMA unit by diethanolamine (DEA) further decreased the droplet size, leading to higher stability of the emulsion. The DEA-modified block-random copolymer gave rise to nonaqueous microcapsule dispersions after evaporation of methanol from the emulsions containing colored dyes in their dispersed phases. These dispersions exhibited high stability, and the particle sizes were small enough for application to the inkjet printing process. PMID:26421355
Kim, Yang Doo; Han, Kyung-Hoon; Sung, Young Hoon; Kim, Jung-Bum; Choi, Hak-Jong; Lee, Heon; Kim, Jang-Joo
2015-12-15
An optical scattering layer composed of randomly dispersed nanopatterns (RDNPs) was introduced in an organic light-emitting diode (OLED) to increase the out-coupling efficiency. An RDNP was fabricated by direct printing on a glass substrate. Owing to its low haze and high transmittance, the RDNP acted as a light extraction layer in the OLED. The RDNP OLEDs showed higher current density and luminance than the reference devices at the same voltage. The current and power efficiencies of the RDNP OLED increased by 25% and 34%, respectively, without electrical degradation. Furthermore, the RDNP devices achieved an external quantum efficiency of 27.5% at 1 mA/cm². PMID:26670525
A random walk model for dispersion in inhomogeneous turbulence in a convective boundary layer
NASA Astrophysics Data System (ADS)
Luhar, Ashok K.; Britter, Rex E.
It is necessary for a random walk model to satisfy the well-mixed criterion which requires that if particles of a tracer are initially well mixed in the ambient fluid they will remain so. Models applied so far to dispersion in a convective boundary layer where the turbulence is inhomogeneous and skew require a non-Gaussian random forcing and do not satisfy this well-mixed condition. In this work a random walk model is developed based on the approach of Thomson (1987, J. Fluid Mech.180,529-556) which satisfies the well-mixed condition, incorporates skewness in the vertical velocity and has Gaussian random forcing. The skewed probability distribution function (PDF) equation of Baerentsen and Berkowicz (1984, Atmospheric Environment18, 701-712) is used to derive the model equation. The model is applied to diffusion in a convective boundary layer. The validity of the closure assumption that σ A = w¯Aand σ b = w¯A, where σA and σB are the updraft and downdraft velocity standard deviations, respectively and w¯A and w¯B are the mean updraft and downdraft velocities, respectively, is analyzed quantitatively with the measured values of various statistical parameters involved in the PDF equation. Results reveal that the assumption is quite satisfactory. The new model is general and reduces to the one-dimensional model equations of Wilson et al. (1983, Boundary-Layer Met. 27,163-169) and Thomson (1987, J. Fluid Mech. 180, 529-556) when the turbulence is Gaussian without any mean flow, and to the basic Langevin equation when the turbulence is homogeneous. Predictions are made for the dimensionless crosswind integrated concentrations, mean particle height, and particle spread for three source heights and three step sizes. The comparison of the model results with laboratory measurements of Willis and Deardorff(1976, Q. Jl R. met. Soc.102,427-445; 1978, Atmospheric Environment12,1305-1311; 1981, Atmospheric Environment15,109-117) and the random walk results of de Baas et
Spin-transfer torque on a single magnetic adatom
NASA Astrophysics Data System (ADS)
Delgado, Fernando; José Palacios, Juan; Fernández-Rossier, Joaquín
2010-03-01
We theoretically show how the spin orientation of a single magnetic adatom can be controlled by spin polarized electrons in a scanning tunnelling microscope configuration. The underlying physical mechanism is spin assisted inelastic tunnelling. Experiments with Mn adatoms deposited on a Cu2N surface have been reported for non-polarized currents [1-2]. We show that by changing the direction of the applied current, the orientation of the magnetic adatom can be completely reversed on a time scale that ranges from a few nanoseconds to microseconds, depending on bias and temperature. The changes in the adatom magnetization direction are, in turn, reflected in the tunnelling conductance. Therefore, this effect opens the possibility of writing/reading a single spin without the need of a local magnetic field.[4pt] [1] C.F. Hirjibehedin, C. P. Lutz, A. J. Heinrich, Science 312, 1021 (2006).[0pt] [2] C. Hirjibehedin et al., Science 317, 1199 (2007).
Fano fingerprints of Majoranas in Kitaev dimers of superconducting adatoms
NASA Astrophysics Data System (ADS)
Dessotti, F. A.; Ricco, L. S.; Marques, Y.; Machado, R. S.; Guessi, L. H.; Figueira, M. S.; de Souza, M.; Seridonio, A. C.
2016-09-01
We investigate theoretically a Fano interferometer composed by STM and AFM tips close to a Kitaev dimer of superconducting adatoms, in which the adatom placed under the AFM tip, encloses a pair of Majorana fermions (MFs). For the binding energy Δ of the Cooper pair delocalized into the adatoms under the tips coincident with the tunneling amplitude t between them, namely Δ=t, we find that only one MF beneath the AFM tip hybridizes with the adatom coupled to the STM tips. As a result, a gate invariance feature emerges: the Fano profile of the transmittance rises as an invariant quantity depending upon the STM tips Fermi energy, due to the symmetric swap in the gate potential of the AFM tip.
NASA Technical Reports Server (NTRS)
Huang, N. E.; Tung, C.-C.
1977-01-01
The influence of the directional distribution of wave energy on the dispersion relation is calculated numerically using various directional wave spectrum models. The results indicate that the dispersion relation varies both as a function of the directional energy distribution and the direction of propagation of the wave component under consideration. Furthermore, both the mean deviation and the random scatter from the linear approximation increase as the energy spreading decreases. Limited observational data are compared with the theoretical results. The agreement is favorable.
Strong correlation effects in theoretical STM studies of magnetic adatoms
NASA Astrophysics Data System (ADS)
Dang, Hung T.; dos Santos Dias, Manuel; Liebsch, Ansgar; Lounis, Samir
2016-03-01
We present a theoretical study for the scanning tunneling microscopy (STM) spectra of surface-supported magnetic nanostructures, incorporating strong correlation effects. As concrete examples, we study Co and Mn adatoms on the Cu(111) surface, which are expected to represent the opposite limits of Kondo physics and local moment behavior, using a combination of density functional theory and both quantum Monte Carlo and exact diagonalization impurity solvers. We examine in detail the effects of temperature T , correlation strength U , and impurity d electron occupancy Nd on the local density of states. We also study the effective coherence energy scale, i.e., the Kondo temperature TK, which can be extracted from the STM spectra. Theoretical STM spectra are computed as a function of STM tip position relative to each adatom. Because of the multiorbital nature of the adatoms, the STM spectra are shown to consist of a complicated superposition of orbital contributions, with different orbital symmetries, self-energies, and Kondo temperatures. For a Mn adatom, which is close to half-filling, the STM spectra are featureless near the Fermi level. On the other hand, the quasiparticle peak for a Co adatom gives rise to strongly position-dependent Fano line shapes.
Metal intercalation-induced selective adatom mass transport on graphene
Liu, Xiaojie; Wang, Cai -Zhuang; Hupalo, Myron; Lin, Hai -Qing; Ho, Kai -Ming; Thiel, Patricia A.; Tringides, Michael C.
2016-03-29
Recent experiments indicate that metal intercalation is a very effective method to manipulate the graphene-adatom interaction and control metal nanostructure formation on graphene. A key question is mass transport, i.e., how atoms deposited uniformly on graphene populate different areas depending on the local intercalation. Using first-principles calculations, we show that partially intercalated graphene, with a mixture of intercalated and pristine areas, can induce an alternating electric field because of the spatial variations in electron doping, and thus, an oscillatory electrostatic potential. As a result, this alternating field can change normal stochastic adatom diffusion to biased diffusion, leading to selective massmore » transport and consequent nucleation, on either the intercalated or pristine areas, depending on the charge state of the adatoms.« less
Spectral functions of isolated Ce adatoms on paramagnetic surfaces.
Gardonio, S; Wehling, T O; Petaccia, L; Lizzit, S; Vilmercati, P; Goldoni, A; Karolak, M; Lichtenstein, A I; Carbone, C
2011-07-01
We report photoemission experiments revealing the full valence electron spectral function of Ce adatoms on Ag(111), W(110), and Rh(111) surfaces. A transfer of Ce 4f spectral weight from the ionization peak towards the Fermi level is demonstrated upon changing the substrate from Ag(111) to Rh(111). In the intermediate case of Ce on W(110) the ionization peak is found to be split. This evolution of the spectra is explained by means of first-principles theory, which clearly demonstrates that a reliable understanding of magnetic adatoms on metal surfaces requires simultaneous low and high energy spectroscopic information. PMID:21797632
Migration characterization of Ga and In adatoms on dielectric surface in selective MOVPE
NASA Astrophysics Data System (ADS)
Chen, Wei-Jie; Han, Xiao-Biao; Lin, Jia-Li; Hu, Guo-Heng; Liu, Ming-Gang; Yang, Yi-Bin; Chen, Jie; Wu, Zhi-Sheng; Liu, Yang; Zhang, Bai-Jun
2015-11-01
Migration characterizations of Ga and In adatoms on the dielectric surface in selective metal organic vapor phase epitaxy (MOVPE) were investigated. In the typical MOVPE environment, the selectivity of growth is preserved for GaN, and the growth rate of GaN micro-pyramids is sensitive to the period of the patterned SiO2 mask. A surface migration induced model was adopted to figure out the effective migration length of Ga adatoms on the dielectric surface. Different from the growth of GaN, the selective area growth of InGaN on the patterned template would induce the deposition of InGaN polycrystalline particles on the patterned SiO2 mask with a long period. It was demonstrated with a scanning electron microscope and energy dispersive spectroscopy that the In adatoms exhibit a shorter migration length on the dielectric surface. Project supported by the National Natural Science Foundation of China (Grant Nos. 61274039 and 51177175), the National Basic Research Program of China (Grant No. 2011CB301903), the Ph.D. Programs Foundation of Ministry of Education of China (Grant No. 20110171110021), the International Sci. & Tech. Collaboration Program of China (Grant No. 2012DFG52260), the International Sci. & Tech. Collaboration Program of Guangdong Province, China (Grant No. 2013B051000041), the Science and Technology Plan of Guangdong Province, China (Grant No. 2013B010401013), the National High Technology Research and Development Program of China (Grant No. 2014AA032606), and the Opened Fund of the State Key Laboratory on Integrated Optoelectronics, China (Grant No. IOSKL2014KF17).
Molecular dynamics simulation of nanoscale surface diffusion of heterogeneous adatoms clusters
NASA Astrophysics Data System (ADS)
Muhammad, Imran; Fayyaz, Hussain; Muhammad, Rashid; Muhammad, Ismail; Hafeez, Ullah; Yongqing, Cai; M Arshad, Javid; Ejaz, Ahmad; S, A. Ahmad
2016-07-01
Molecular dynamics simulation employing the embedded atom method potential is utilized to investigate nanoscale surface diffusion mechanisms of binary heterogeneous adatoms clusters at 300 K, 500 K, and 700 K. Surface diffusion of heterogeneous adatoms clusters can be vital for the binary island growth on the surface and can be useful for the formation of alloy-based thin film surface through atomic exchange process. The results of the diffusion process show that at 300 K, the diffusion of small adatoms clusters shows hopping, sliding, and shear motion; whereas for large adatoms clusters (hexamer and above), the diffusion is negligible. At 500 K, small adatoms clusters, i.e., dimer, show almost all possible diffusion mechanisms including the atomic exchange process; however no such exchange is observed for adatoms clusters greater than dimer. At 700 K, the exchange mechanism dominates for all types of clusters, where Zr adatoms show maximum tendency and Ag adatoms show minimum or no tendency toward the exchange process. Separation and recombination of one or more adatoms are also observed at 500 K and 700 K. The Ag adatoms also occupy pop-up positions over the adatoms clusters for short intervals. At 700 K, the vacancies are also generated in the vicinity of the adatoms cluster, vacancy formation, filling, and shifting can be observed from the results.
First-principles calculations of gated adatoms on graphene
NASA Astrophysics Data System (ADS)
Chan, Kevin T.; Lee, Hoonkyung; Cohen, Marvin L.
2011-03-01
The two-dimensional surface of graphene is well-suited for adsorption of adatoms or molecules. The application of a gate voltage can be used to precisely control the electron concentration of the adsorbate-graphene system. Such control over electronic properties of adsorbates on graphene might have useful applications in areas such as catalysis and hydrogen storage. In this work, the gating of a variety of adatoms adsorbed on graphene is studied using first-principles calculations. We compute the projected density of states, local electrostatic potential, and charge density of the adatom-graphene system as a function of gate voltage. We demonstrate that adatoms on graphene can be ionized by gating, and that the ionization causes a sharp change in the electrostatic potential. Additional interesting features of our results are also discussed. This work was supported by NSF Grant No. DMR10-1006184 and DOE under Contract No. DE-AC02-05CH11231. Computational resources were provided by the IT Division at LBNL.
Phase field model for growth of adatom islands
NASA Astrophysics Data System (ADS)
Yu, Yan-Mei; Liu, Bang-Gui
2005-03-01
We developed a phase-field model for epitaxial growth of 2D/3D adatom islands and self-organized formation of regular nanostripes. A local phase-field variable is introduced to describe adatom islands. The evolution of this phase field is determined by a time-dependent equation coupled to a diffusive transport equation of local adatom density. The limited interlayer diffusion and atomic detachment at steps are included in the model. Applied to real submonolayer epitaxial systems, we reproduce not only the scaling law of the island density but also the experimental size and spatial distribution of the islands. With large coverages of adatoms we obtain not only the 3D mounding islands but also their coarsening and roughening exponents. We explored the self-organized formation of regular arrays of Fe nanostripes on W(110) by the hybrid growth of islands and step flows during the post-deposition annealing. Compared with atomic models and mean-field models, this phase-field model can not only span larger space and time scales while containing the elemental atomic kinetic of epitaxy, but also provide a fine visualized morphology of epitaxial features in 2+1 dimensions. Y. M. Yu and B.-G. Liu, Phys. Rev. E 69, 021601 (2004); Phys. Rev. B 70, 051444 (2004).
Spin-spin correlations of magnetic adatoms on graphene
NASA Astrophysics Data System (ADS)
Güçlü, A. D.; Bulut, Nejat
2015-03-01
We study the interaction between two magnetic adatom impurities in graphene using the Anderson model. The two-impurity Anderson Hamiltonian is solved numerically by using the quantum Monte Carlo technique. We find that the interimpurity spin susceptibility is strongly enhanced at low temperatures, significantly diverging from the well-known Ruderman-Kittel-Kasuya-Yoshida result which decays as R-3.
Mason, Daniel R.; Gramotnev, Dmitri K.; Gramotnev, Galina
2008-09-15
We conduct the detailed numerical investigation of a nanomanipulation and nanofabrication technique--thermal tweezers with dynamic evolution of surface temperature, caused by absorption of interfering laser pulses in a thin metal film or any other absorbing surface. This technique uses random Brownian forces in the presence of strong temperature modulation (surface thermophoresis) for effective manipulation of particles/adatoms with nanoscale resolution. Substantial redistribution of particles on the surface is shown to occur with the typical size of the obtained pattern elements of {approx}100 nm, which is significantly smaller than the wavelength of the incident pulses used (532 nm). It is also demonstrated that thermal tweezers based on surface thermophoresis of particles/adatoms are much more effective in achieving permanent high maximum-to-minimum concentration ratios than bulk thermophoresis, which is explained by the interaction of diffusing particles with the periodic lattice potential on the surface. Typically required pulse regimes including pulse lengths and energies are also determined. The approach is applicable for reproducing any holographically achievable surface patterns, and can thus be used for engineering properties of surfaces including nanopatterning and design of surface metamaterials.
A diffuse-interface approximation for surface diffusion including adatoms
NASA Astrophysics Data System (ADS)
Rätz, Andreas; Voigt, A.
2007-01-01
We introduce a diffuse-interface approximation for solving partial differential equations on evolving surfaces. The model of interest is a fourth-order geometric evolution equation for a growing surface with an additional diffusive adatom density on the surface. Such models arise in the description of epitaxial growth, where the surface of interest is the solid-vapour interface. The model allows us to handle complex geometries in an implicit manner, by considering an evolution equation for a phase-field variable describing the surface and an evolution equation for an extended adatom concentration on a time-independent domain. Matched asymptotic analysis shows the formal convergence towards the sharp interface model and numerical results based on adaptive finite elements demonstrate the applicability of the approach.
Sputtering at grazing ion incidence: Influence of adatom islands
Rosandi, Yudi; Redinger, Alex; Michely, Thomas; Urbassek, Herbert M.
2010-09-15
When energetic ions impinge at grazing incidence onto an atomically flat terrace, they will not sputter. However, when adatom islands (containing N atoms) are deposited on the surface, they induce sputtering. We investigate this effect for the specific case of 83 deg. -incident 5 keV Ar ions on a Pt (111) surface by means of molecular-dynamics simulation and experiment. We find that - for constant coverage {Theta} - the sputter yield has a maximum at island sizes of N congruent with 10-20. A detailed picture explaining the decline of the sputter yield toward larger and smaller island sizes is worked out. Our simulation results are compared with dedicated sputtering experiments, in which a coverage of {Theta}=0.09 of Pt adatoms are deposited onto the Pt (111) surface and form islands with a broad distribution around a most probable size of N congruent with 20.
Zero-Point Spin-Fluctuations of Single Adatoms.
Ibañez-Azpiroz, Julen; Dos Santos Dias, Manuel; Blügel, Stefan; Lounis, Samir
2016-07-13
Stabilizing the magnetic signal of single adatoms is a crucial step toward their successful usage in widespread technological applications such as high-density magnetic data storage devices. The quantum mechanical nature of these tiny objects, however, introduces intrinsic zero-point spin-fluctuations that tend to destabilize the local magnetic moment of interest by dwindling the magnetic anisotropy potential barrier even at absolute zero temperature. Here, we elucidate the origins and quantify the effect of the fundamental ingredients determining the magnitude of the fluctuations, namely, the (i) local magnetic moment, (ii) spin-orbit coupling, and (iii) electron-hole Stoner excitations. Based on a systematic first-principles study of 3d and 4d adatoms, we demonstrate that the transverse contribution of the fluctuations is comparable in size to the magnetic moment itself, leading to a remarkable ≳50% reduction of the magnetic anisotropy energy. Our analysis gives rise to a comprehensible diagram relating the fluctuation magnitude to characteristic features of adatoms, providing practical guidelines for designing magnetically stable nanomagnets with minimal quantum fluctuations. PMID:27248465
Floquet bound states around defects and adatoms in graphene
NASA Astrophysics Data System (ADS)
Lovey, D. A.; Usaj, Gonzalo; Foa Torres, L. E. F.; Balseiro, C. A.
2016-06-01
Recent studies have focused on laser-induced gaps in graphene which have been shown to have a topological origin, thereby hosting robust states at the sample edges. While the focus has remained mainly on these topological chiral edge states, the Floquet bound states around defects lack a detailed study. In this paper we present such a study covering large defects of different shape and also vacancy-like defects and adatoms at the dynamical gap at ℏ Ω /2 (ℏ Ω being the photon energy). Our results, based on analytical calculations as well as numerics for full tight-binding models, show that the bound states are chiral and appear in a number which grows with the defect size. Furthermore, while the bound states exist regardless of the type of the defect's edge termination (zigzag, armchair, mixed), the spectrum is strongly dependent on it. In the case of top adatoms, the bound state quasienergies depend on the adatoms energy. The appearance of such bound states might open the door to the presence of topological effects on the bulk transport properties of dirty graphene.
Electron Doping of Ultrathin Black Phosphorus with Cu Adatoms.
Koenig, Steven P; Doganov, Rostislav A; Seixas, Leandro; Carvalho, Alexandra; Tan, Jun You; Watanabe, Kenji; Taniguchi, Takashi; Yakovlev, Nikolai; Castro Neto, Antonio H; Özyilmaz, Barbaros
2016-04-13
Few-layer black phosphorus is a monatomic two-dimensional crystal with a direct band gap that has high carrier mobility for both holes and electrons. Similarly to other layered atomic crystals, like graphene or layered transition metal dichalcogenides, the transport behavior of few-layer black phosphorus is sensitive to surface impurities, adsorbates, and adatoms. Here we study the effect of Cu adatoms onto few-layer black phosphorus by characterizing few-layer black phosphorus field effect devices and by performing first-principles calculations. We find that the addition of Cu adatoms can be used to controllably n-dope few layer black phosphorus, thereby lowering the threshold voltage for n-type conduction without degrading the transport properties. We demonstrate a scalable 2D material-based complementary inverter which utilizes a boron nitride gate dielectric, a graphite gate, and a single bP crystal for both the p- and n-channels. The inverter operates at matched input and output voltages, exhibits a gain of 46, and does not require different contact metals or local electrostatic gating. PMID:26938106
Co adatoms on Cu surfaces: Ballistic conductance and Kondo temperature
NASA Astrophysics Data System (ADS)
Baruselli, P. P.; Requist, R.; Smogunov, A.; Fabrizio, M.; Tosatti, E.
2015-07-01
The Kondo zero-bias anomaly of Co adatoms probed by scanning tunneling microscopy is known to depend on the height of the tip above the surface, and this dependence is different on different low index Cu surfaces. On the (100) surface, the Kondo temperature first decreases then increases as the tip approaches the adatom, while on the (111) surface it is virtually unaffected. These trends are captured by combined density functional theory and numerical renormalization-group calculations. The adatoms are found to be described by an S =1 Anderson model on both surfaces, and ab initio calculations help identify the symmetry of the active d orbitals. We correctly reproduce the Fano line shape of the zero-bias anomaly for Co/Cu(100) in the tunneling regime but not in the contact regime, where it is probably dependent on the details of the tip and contact geometry. The line shape for Co/Cu(111) is presumably affected by the presence of surface states, which are not included in our method. We also discuss the role of symmetry, which is preserved in our model scattering geometry but most likely broken in experimental conditions.
Electronic Nature of Step-edge Barriers Against Adatom Descent on Transition-metal Surfaces
Mo, Yina; Zhu, Wenguang; Kaxiras, Efthimios; Zhang, Zhenyu
2008-01-01
The activation barriers against adatom migration on terraces and across steps play an essential role in determining the growth morphology of surfaces, interfaces, and thin lms. By studying a series of adatoms on representative transition metal surfaces through extensive rst-principles calculations, we establish a clear correlation between the preferred mechanism and activation energy for adatom descent at a step and the relative degree of electronic shell lling between the adatom and the substrate. We also nd an approximate linear relation between the adatom hopping barriers at step edges and the adatom-surface bonding strength. These results may serve as simple guiding rules for predicting the precise atomic nature of surface morphologies in heteroepitaxial growth such as nanowires.
Wang, Jianlong; Zhang, Yating; Cao, Mingxuan; Song, Xiaoxian; Che, Yongli; Zhang, Haiting; Zhang, Heng; Yao, Jianquan
2016-07-20
The resonance characteristics of platinum-scatter-based random lasers from dye-doped polymer-dispersed liquid crystals (DDPDLCs) in capillary tubes were researched for the first time, to the best of our knowledge. After adding platinum nanoparticles (Pt NPs) into the liquid crystal mixtures, the emission spectra of DDPDLCs revealed a lower lasing threshold in comparison with those of DDPDLCs without Pt NPs due to light scattering of liquid crystal droplets and the local field enhancement around Pt NPs. Furthermore, the full width at half-maximum (FWHM) and the lasing threshold were determined by the doping density of the Pt NPs. The threshold was decreased by about half from 17.5 μJ/pulse to 8.7 μJ/pulse on the condition that around 1.0 wt. % was the optimum concentration of Pt NPs doped into the DDPDLCs. The FWHM of the peaks sharply decreased to 0.1 nm. Our work provides an extremely simple method to enhance random lasers from DDPDLCs doped with Pt NPs, and it has potential applications in random fiber lasers or laser displays. PMID:27463926
NASA Astrophysics Data System (ADS)
Roussière, Fabrice; Baley, Christophe; Godard, Grégory; Burr, Dominique
2012-04-01
Nowadays, the ecological footprint of a material is becoming tremendously important. The Poly l-Lactide Acid (PLLA) matrix composites reinforced by randomly scattered flax fibres have mechanical properties similar to polyester/glass composites [1], lower environmental impacts and can be compost at the end of their lives. In this study, the mechanical characterization of biocomposites has been pushed further with the determination of the compressive and tensile properties. Furthermore, the mechanical properties of single flax fibres have been measured and implemented in a micro-mechanical estimation of the composite elastic modulus. Tensile and compressive stiffness determined by the mechanical analyses show very good correlations with the mathematical estimation.
Dance of Adatom Islands: Brownian Motion, Scaling and Reshaping
NASA Astrophysics Data System (ADS)
Metiu, Horia; Weakliem, Paul; Bogicevic, Alex; Liu, Shudun
1998-03-01
Dynamics of adatom islands of sizes 17 to 2000 is studied by means of kinetic Monte Carlo simulation. Structures of the islands, especially their relation to the sizes of the islands, are examined in great detail. These information provides us a better understanding of how the diffusion constants of these islands scale with the sizes of the islands. Our earlier prediction that the scaling exponents depend on both the temperature and the systems have recently been confirmed by STM measurements. A simple picture for the Brownian motion of large islands will be presented.
NASA Astrophysics Data System (ADS)
Patil, Vishal A.; Liburdy, James A.
2013-11-01
An experimental study was undertaken to explore the evolution of flow structures and their characteristics within a randomly packed porous bed with particular attention to evaluating turbulent scalar dispersion. A low aspect ratio bed of 4.67 (bed width to spherical solid phase particle diameter) with fluid phase refractive index matched to that of the solid phase was used in order to obtain time resolved two component particle image velocimetry data. Results are based on detailed velocity vector maps obtained at selected pores near the bed center. Pore, or large scale, regions that are associated with the mean flow were identified based on Reynolds decomposed velocity fields, while smaller scale structures embedded within pore scale regions were identified and quantified by combining large eddy scale decomposition and swirling strength analysis. The velocity maps collected in distinctive pore geometries showed presence of three types of flow regions that display very different mean flow conditions, described as regions with tortuous channel like flow, high fluid momentum jet like regions, and low fluid momentum recirculating regions. The major portion of pore space is categorized as tortuous channel flow. Time series of instantaneous velocity field maps were used to identify mean and turbulent flow structures based on their spatial scales in the different regions. Even though regions exhibit varied Eulerian statistics, they show very similar eddy characteristics such as spinning rate and number density. The integral scale eddy structures show nearly a linear rate of increase in their rotation rate with increasing pore Reynolds number, indicating a linear decrease in their time scales. The convective velocities of these eddies are shown to reach an asymptotic limit at high pore Reynolds numbers, unique for each flow region. Detailed Eulerian statistics for the identified flow regions are presented and are used to predict mechanical dispersion through the use of
9 + 0 and 9 + 2 cilia are randomly dispersed in the mouse node.
Odate, Toru; Takeda, Sen; Narita, Keishi; Kawahara, Toru
2016-04-01
The initial determination of left-right asymmetry is an essential process in embryonic development. In mouse embryo, cilia in the node play an important role generating the nodal flow that subsequently triggers left-right determination in the embryo. Although nodal cilia have historically been thought to have a 9 + 0 axonemal configuration, the existence of 9 + 2 cilia has been reported so far. Because the distribution of those two types of cilia within the node has not yet been reported, we assessed the arrangement of 9 + 0 and 9 + 2 cilia in the node. In this study, we concluded that most of the nodal cilia were 9 + 0 in structure and there were much fewer 9 + 2 cilia than 9 + 0 cilia. Furthermore, the two types of cilia were randomly distributed in the node with no regularity. In addition, we studied the embryonic origin of the crown cells surrounding the node to better understand their identity. PMID:26520785
Engen, Steinar; Sæther, Bernt-Erik
2016-06-01
Here we analyze how dispersal, genetic drift, and adaptation to the local environment affect the geographical differentiation of a quantitative character through natural selection using a spatial dynamic model for the evolution of the distribution of mean breeding values in space and time. The variation in optimal phenotype is described by local Ornstein-Uhlenbeck processes with a given spatial autocorrelation. Selection and drift are assumed to be governed by phenotypic variation within areas with a given mean breeding value and constant additive genetic variance. Between such neighboring areas there will be white noise variation in mean breeding values, while the variation at larger distances has a spatial structure and a spatial scale that we investigate. The model is analyzed by solving balance equations for the stationary distribution of mean breeding values. We also present scaling results for the spatial autocovariance function for mean breeding values as well as that for the covariance between mean breeding value and the optimal phenotype expressing local adaption. Our results show in particular how these spatial scales depend on population density. For large densities the spatial scale of fluctuations in mean breeding values have similarities with corresponding results in population dynamics, where the effect of migration on spatial scales may be large if the local strength of density regulation is small. In our evolutionary model strength of density regulation corresponds to strength of local selection so that weak local selection may produce large spatial scales of autocovariances. Genetic drift and stochastic migration are shown to act through the population size within a characteristic area with much smaller variation in optimal phenotypes than in the whole population. PMID:26855423
Tuning molecule-substrate coupling via deposition of metal adatoms
NASA Astrophysics Data System (ADS)
Yang, Hung-Hsiang; Tsai, Hsu-Han; Ying, Chi-Feng; Yang, Tsung-Han; Kaun, Chao-Cheng; Chen, Chun-hsien; Lin, Minn-Tsong
2015-11-01
Organic-inorganic hybrids constitute an important class of functional materials. The fundamentals at the molecular levels are, however, relatively unexplored. PTCDA (perylene-3,4,9,10-tetracarboxylic dianhydride) is a colorant and extensively applied in organic-based optoelectronic devices. PTCDA/Cu(111) and Fe-PTCDA/Cu(111) metal-organic hybrid monolayers are studied by low temperature scanning tunneling microscopy and spectroscopy (STS) and density functional theory (DFT). The former exhibits Moiré pattern-modulated molecular density of states while the latter adapts a commensurate adlattice. Both imaging and spectroscopic results suggest a strong hybridization between PTCDA molecules and Cu(111) substrate. Weak PTCDA-Cu(111) coupling can be obtained by the introduction of Fe adatoms. Compared to PTCDA/Cu(111), STS spectra of Fe-PTCDA/Cu(111) exhibit a higher energy and sharper features of the frontier orbitals. Together with the DFT results, we found that the PTCDA-Cu(111) coupling is attenuated by the presence of Fe adatoms and Fe-PTCDA coordination.
Tuning molecule-substrate coupling via deposition of metal adatoms.
Yang, Hung-Hsiang; Tsai, Hsu-Han; Ying, Chi-Feng; Yang, Tsung-Han; Kaun, Chao-Cheng; Chen, Chun-Hsien; Lin, Minn-Tsong
2015-11-14
Organic-inorganic hybrids constitute an important class of functional materials. The fundamentals at the molecular levels are, however, relatively unexplored. PTCDA (perylene-3,4,9,10-tetracarboxylic dianhydride) is a colorant and extensively applied in organic-based optoelectronic devices. PTCDA/Cu(111) and Fe-PTCDA/Cu(111) metal-organic hybrid monolayers are studied by low temperature scanning tunneling microscopy and spectroscopy (STS) and density functional theory (DFT). The former exhibits Moiré pattern-modulated molecular density of states while the latter adapts a commensurate adlattice. Both imaging and spectroscopic results suggest a strong hybridization between PTCDA molecules and Cu(111) substrate. Weak PTCDA-Cu(111) coupling can be obtained by the introduction of Fe adatoms. Compared to PTCDA/Cu(111), STS spectra of Fe-PTCDA/Cu(111) exhibit a higher energy and sharper features of the frontier orbitals. Together with the DFT results, we found that the PTCDA-Cu(111) coupling is attenuated by the presence of Fe adatoms and Fe-PTCDA coordination. PMID:26567677
Tunneling spectroscopy of a magnetic adatoms on topological insulator surfaces
NASA Astrophysics Data System (ADS)
Misiorny, M.; Bjerngaard, M.; Paaske, J.
In this communication, we address the question of how the presence of a magnetic impurity on a topological insulator (TI) surface manifests in the inelastic electron tunneling spectroscopy (IETS) when such a system is probed by a STM. For this purpose, we consider a single magnetic adatom with arbitrary spin, whose dynamics is governed by the local magnetic anisotropy. The spin is exchange-coupled to two-dimensional helical surface electrons, corresponding to the surface of a three-dimensional TI like Bi2Se3, with its characteristic hexagonally warped Dirac cone band structure. Employing an effective exchange-tunneling model, we calculate the non-linear differential conductance from a spin-polarized STM tip to the helical substrate, valid in the perturbative regime of weak exchange-tunneling and including the nonequilibrium pumping of the adatom spin states. The interplay between the magnetic anisotropy and the spin-momentum locked surface electrons is shown to give a number of specific imprints in the IETS, which could be investigated by spin-resolved scanning tunneling spectroscopy. M. Misiorny, M. Bjerngaard and J. Paaske, manuscript in preparation Work supported by the Polish Ministry of Science and Education as `Iuventus Plus' project (IP2014 030973) in years 2015-2016.
Horikoshi, S.; Kato, T.
2015-01-14
Metal nanoparticles exhibit the phenomenon of localized surface plasmon resonance (LSPR) due to the collective oscillation of their conduction electrons, which is induced by external electromagnetic radiation. The finite-differential time-domain (FDTD) method is widely used as an electromagnetic field analysis tool for nanoparticles. Although the influence of interparticle interactions is taken into consideration in the FDTD calculation for the plural particles configuration, the FDTD calculation of a random configuration is very difficult, particularly in the case of non-spherical particles. In this study, a theoretical calculation method incorporating interparticle interactions on a substrate with various particle shapes and sizes on a subwavelength scale is developed. The interparticle interaction is incorporated following FDTD calculation with an isolated single particle. This is explained systematically using a signal flow graph. Moreover, the mirror image effect of the substrate and the retardation effect are also taken into account in this method. The validity of this method is verified by calculations for simple arrangements of nanoparticles. In addition, it is confirmed that the method can improve the accuracy of predicted experimental results for Au nanoparticles prepared by the sputtering method, in terms of the plasmon peak wavelength. This method may enable the design of LSPR devices by controlling nanoparticle characteristics, such as the size, shape, and distribution density.
Atomistic simulation of the electronic states of adatoms in monolayer MoS{sub 2}
Chang, Jiwon; Larentis, Stefano; Tutuc, Emanuel; Register, Leonard F.; Banerjee, Sanjay K.
2014-04-07
Using an ab initio density functional theory based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide Molybdenum-disulfide (MoS{sub 2}). We consider the 1st (Li, Na, K) and 7th (F, Cl, Br) column atoms and metals (Sc, Ti, Ta, Mo, Pd, Pt, Ag, Au). Three high symmetry sites for the adatom on the surface of monolayer MoS{sub 2} are examined as starting points to search for the most energetically stable configuration for each adatom-monolayer MoS{sub 2} system, as well as the type of associated bonding. For the most stable adatom positions, we characterize the emergence of adatom-induced electronic states including any dopant states.
Light adatoms influences on electronic structures of the two-dimensional arsenene nanosheets
NASA Astrophysics Data System (ADS)
Li, Yang; Xia, Congxin; Wang, Tianxing; Tan, Xiaoming; Zhao, Xu; Wei, Shuyi
2016-03-01
Gray arsenic monolayer named as arsenene is a new kind of two-dimensional (2D) semiconductor material. Herein, we focus on the electronic structures of the light atoms (such as B, C, N, O, F) adsorbed arsenene nanosheets by using first-principles calculations. The results show that most adatoms prefer to occupy the bridge site on the arsenene nanosheets except for the C adatom which prefer to valley site. The defect states can be found in the middle gap of the F adsorbed arsenene nanosheets, and N adatom can induce the n-type doping in the system. Moreover, O adatom has negligible effects on its electronic structures. In addition, B, C, N and F adatoms can induce the magnetism in the arsenene nanosheets.
Chern mosaic: Topology of chiral superconductivity on ferromagnetic adatom lattices
NASA Astrophysics Data System (ADS)
Röntynen, Joel; Ojanen, Teemu
2016-03-01
In this work, we will explore the properties of superconducting surfaces decorated by two-dimensional ferromagnetic adatom lattices. As discovered recently [Röntynen and Ojanen, Phys. Rev. Lett. 114, 236803 (2015), 10.1103/PhysRevLett.114.236803], in the presence of a Rashba spin-orbit coupling these systems may support topological superconductivity with complex phase diagrams and high Chern numbers. We show how the long-range hopping nature of the effective low-energy theory generically gives rise to a phase diagram covered by a Chern mosaic, a rich pattern of topological phases with large Chern numbers. We study different lattice geometries and the dependence of energy gaps and abundance of different phases as a function of system parameters. Our findings establish the studied system as one of the richest platforms for topological matter known to date.
Chern mosaic: topology of chiral superconductivity in ferromagnetic adatom lattices
NASA Astrophysics Data System (ADS)
Rontynen, Joel; Ojanen, Teemu
Recent experiments have demonstrated signatures of Majorana bound states in ferromagnetic atomic chains. We show that similar systems, extended to two dimensional geometry, may support chiral topological superconductivity with large Chern numbers. Our observation is based on the fact that magnetic adatoms on an s-wave superconductor bind subgap Shiba states, which can hybridize and form subgap energy bands with nontrivial topology. Such a Shiba lattice supports long-range hopping, leading to a complex, mosaic-like phase diagram with large Chern numbers. We analyze the incidence of different Chern numbers phases and the size of their energy gaps for various lattice geometries. Our findings reveal the studied system as one of the riches platforms of topological matter known to date. The authors acknowledge the Finnish Cultural Foundation and the Academy of Finland for support.
Magnetism of Adatom on Bilayer Graphene and its Control: A First-principles Perspective
NASA Astrophysics Data System (ADS)
Saha-Dasgupta, Tanusri; Nafday, Dhani
2014-03-01
We present first-principles investigation of the electronic and magnetic properties of adatom on bilayer graphene within the framework of density functional theory. In particular, we study the influence of an applied gate-voltage which modifies the electronic states of the bilayer graphene as well as shifts the adatom energy states relative to that of the graphene energy states. Our study carried out for a choice of three different adatoms, Na, Cu and Fe, shows that the nature of adatom-graphene bonding evolves from ionic to covalent, in moving from alkali metal, Na to transition metal, Cu or Fe. This leads to the formation of magnetic moments in the latter cases (Cu, Fe) and its absence in the former (Na). Application of an external electric field to bilayer graphene, completely changes the scenario, switching on a magnetic moment for Na adatom, and switching off the magnetic moments for Cu, and Fe adatoms. Our results have important implications for fundamental studies of controlled adatom magnetism and spintronics application in nanotechnology. The authors thank Ministry of Earth Science and Department of Science and Technology, India for financial support.
Effects of adatoms and physisorbed molecules on the physical properties of antimonene
NASA Astrophysics Data System (ADS)
Üzengi Aktürk, O.; Aktürk, E.; Ciraci, S.
2016-01-01
A recent study predicted that a 2D single layer of antimony in buckled honeycomb as well as asymmetric washboard structures, named antimonene, is stable at high temperature and displays semiconducting properties. Based on first-principles, spin-polarized density functional calculations, we investigated chemisorption of selected adatoms and physisorption of molecules on two antimonene phases. Since adspecies-adspecies interaction is minimized by using large supercells, our results mimic the effects of isolated, single adatoms or molecules. We found that molecules such as H2,O2, and H2O neither form strong chemical bonds nor dissociate; they are physisorbed with a weak binding energy without affecting the properties of antimonene. The adatoms, such as H, Li, B, C, N, O, Al, In, Si, P, Cl, Ti, As, and Sb, are chemisorbed with significant binding energy, whereby the atomic and electronic structures are modified locally. Boron and carbon adatoms are implemented into buckled antimonene crystal leading to a local reconstruction of the crystal. Nitrogen gives rise to Stone-Wales type defects. The localized states originating from adatoms give rise to diversity of electronic structure. The lowest conduction and highest valence bands of antimonene in asymmetric washboard structures have very high curvature. Once combined with adatom states, these bands offer a variety of features. Specific adatoms lead to spin polarization, attain magnetic moments, and can attribute a half-metallic character to antimonene.
Metal Adatoms and Clusters on Ultrathin Zirconia Films
2016-01-01
Nucleation and growth of transition metals on zirconia has been studied by scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. Since STM requires electrical conductivity, ultrathin ZrO2 films grown by oxidation of Pt3Zr(0001) and Pd3Zr(0001) were used as model systems. DFT studies were performed for single metal adatoms on supported ZrO2 films as well as the (1̅11) surface of monoclinic ZrO2. STM shows decreasing cluster size, indicative of increasing metal–oxide interaction, in the sequence Ag < Pd ≈ Au < Ni ≈ Fe. Ag and Pd nucleate mostly at steps and domain boundaries of ZrO2/Pt3Zr(0001) and form three-dimensional clusters. Deposition of low coverages of Ni and Fe at room temperature leads to a high density of few-atom clusters on the oxide terraces. Weak bonding of Ag to the oxide is demonstrated by removing Ag clusters with the STM tip. DFT calculations for single adatoms show that the metal–oxide interaction strength increases in the sequence Ag < Au < Pd < Ni on monoclinic ZrO2, and Ag ≈ Au < Pd < Ni on the supported ultrathin ZrO2 film. With the exception of Au, metal nucleation and growth on ultrathin zirconia films follow the usual rules: More reactive (more electropositive) metals result in a higher cluster density and wet the surface more strongly than more noble metals. These bind mainly to the oxygen anions of the oxide. Au is an exception because it can bind strongly to the Zr cations. Au diffusion may be impeded by changing its charge state between −1 and +1. We discuss differences between the supported ultrathin zirconia films and the surfaces of bulk ZrO2, such as the possibility of charge transfer to the substrate of the films. Due to their large in-plane lattice constant and the variety of adsorption sites, ZrO2{111} surfaces are more reactive than many other oxygen-terminated oxide surfaces. PMID:27213024
Giant Magnetic Anisotropy of Co, Ru, and Os Adatoms on MgO (001) Surface.
Ou, Xuedong; Wang, Hongbo; Fan, Fengren; Li, Zhengwei; Wu, Hua
2015-12-18
Large magnetic anisotropy energy (MAE) is desirable and critical for nanoscale magnetic devices. Here, using ligand-field level diagrams and density functional calculations, we well explain the very recent discovery [I. G. Rau et al., Science 344, 988 (2014)] that an individual Co adatom on a MgO (001) surface has a large MAE of more than 60 meV. More importantly, we predict that a giant MAE up to 110 meV could be realized for Ru adatoms on MgO (001), and even more for the Os adatoms (208 meV). This is a joint effect of the special ligand field, orbital multiplet, and significant spin-orbit interaction, in the intermediate-spin state of the Ru or Os adatoms on top of the surface oxygens. The giant MAE could provide a route to atomic scale memory. PMID:26722941
Giant Magnetic Anisotropy of Co, Ru, and Os Adatoms on MgO (001) Surface
NASA Astrophysics Data System (ADS)
Ou, Xuedong; Wang, Hongbo; Fan, Fengren; Li, Zhengwei; Wu, Hua
2015-12-01
Large magnetic anisotropy energy (MAE) is desirable and critical for nanoscale magnetic devices. Here, using ligand-field level diagrams and density functional calculations, we well explain the very recent discovery [I. G. Rau et al., Science 344, 988 (2014)] that an individual Co adatom on a MgO (001) surface has a large MAE of more than 60 meV. More importantly, we predict that a giant MAE up to 110 meV could be realized for Ru adatoms on MgO (001), and even more for the Os adatoms (208 meV). This is a joint effect of the special ligand field, orbital multiplet, and significant spin-orbit interaction, in the intermediate-spin state of the Ru or Os adatoms on top of the surface oxygens. The giant MAE could provide a route to atomic scale memory.
Magnetic adatoms as memory bits: A quantum master equation analysis
NASA Astrophysics Data System (ADS)
Karlewski, Christian; Marthaler, Michael; Märkl, Tobias; Balashov, Timofey; Wulfhekel, Wulf; Schön, Gerd
2015-06-01
Due to underlying symmetries, the ground states of magnetic adatoms may be highly stable, which opens perspectives for application as single-atom memory. A specific example is a single holmium atom (with J =8 ) on a platinum (111) surface for which exceptionally long lifetimes were observed in recent scanning tunneling microscopy studies. For control and read-out, the atom must be coupled to electronic contacts. Hence the spin dynamics of the system is governed by a quantum master equation. Our analysis shows that, in general, it cannot be reduced to a classical master equation in the basis of the unperturbed crystal-field Hamiltonian. Rather, depending on parameters and control fields, "environment-induced superselection" principles choose the appropriate set of basis states, which in turn determines the specific relaxation channels and lifetimes. Our simulations suggest that in ideal situations the lifetimes should be even longer than observed in the experiment. We, therefore, investigate the influence of various perturbations. We also study the initialization process of the state of the Ho atom by applied voltage pulses and conclude that fast, high fidelity preparation, on a 100 -ns time scale, should be possible.
Simulation study of asymmetric aggregation behavior of adatoms on Si(1 1 1)7×7
NASA Astrophysics Data System (ADS)
Wang, Daimu; Huang, Yinsheng; Wu, Yanning
2010-12-01
We perform detailed simulations of the nucleation and growth of adatoms on the Si(1 1 1)7×7 reconstructed surface based on a modified cooperative diffusion model, and analyze the effect of different asymmetric diffusion and aggregation mechanisms on the growth behavior. We demonstrate that the asymmetry controlled by the difference of effective binding energies between faulted and unfaulted half cells has a strong influence on the preference of occupation of faulted half cells at higher temperatures for both irreversible and partially reversible aggregation. Using the occupation preference as a measure of cluster ordering, the simulation clearly shows growth mode transition from random nucleation at low temperatures to ordered self-organized growth at high temperatures in the case of partially reversible aggregation.
Structure and magnetism of Mn, Fe, or Co adatoms on monolayer and bilayer black phosphorus
NASA Astrophysics Data System (ADS)
Wang, Hongbo; Zhu, Shasha; Fan, Fengren; Li, Zhengwei; Wu, Hua
2016-03-01
Black phosphorus (BP) is an emergent layered material and is currently explored for its potential applications in nanoelectronics. Here using density functional calculations, we investigate the structure and magnetism of transition metal (TM) adatoms (Mn, Fe, and Co) on the monolayer and bilayer BP. We find that while the TM adatoms prefer to occupy a valley site of the puckered monolayer BP and have a low-spin magnetic state, they could move to an interlayer interstitial site of the bilayer BP and turn into a high-spin state. In particular, Mn adatom at the valley site of monolayer BP has also a metastable high-spin state, and moreover, a low-spin to high-spin magnetic transition can readily be induced by a strain along the armchair direction. Then Mn adsorbed BP monolayer has a strain-tuning spin switch.
Metals on graphene: correlation between adatom adsorption behavior and growth morphology
Liu, Xiaojie; Wang, Cai-Zhuang; Hupalo, Myron; Lu, Wencai; Tringides, Michael C.; Yao, Yongxin; Ho, Kai-Ming
2012-05-19
We present a systematic study of metal adatom adsorption on graphene by ab initio calculations. The calculations cover alkali metals, sp-simple metals, 3d and group 10 transition metals, noble metals, as well as rare earth metals. The correlation between the adatom adsorption properties and the growth morphology of the metals on graphene is also investigated. We show that the growth morphology is related to the ratio of the metal adsorption energy to its bulk cohesive energy (E(a)/E(c)) and the diffusion barrier (ΔE) of the metal adatom on graphene. Charge transfer, electric dipole and magnetic moments, and graphene lattice distortion induced by metal adsorption would also affect the growth morphologies of the metal islands. We also show that most of the metal nanostructures on graphene would be thermally stable against coarsening.
Diffusion of Cu adatoms and dimers on Cu(111) and Ag(111) surfaces
NASA Astrophysics Data System (ADS)
Mińkowski, Marcin; Załuska-Kotur, Magdalena A.
2015-12-01
Diffusion of Cu adatoms and dimers on Cu(111) and Ag(111) surfaces is analyzed based on ab initio surface potentials. Single adatom diffusion is compared with dimer diffusion on both surfaces. Surface geometry makes the adatoms jump alternately between two states in the same way in both systems, whereas dimers undergo more complex diffusion process that combines translational and rotational motion. Small difference in the surface lattice constant between Cu and Ag crystals results in a completely different energy landscape for dimer jumps. As an effect the character of diffusion process changes. Homogeneous Cu dimer diffusion is more difficult and dimers rather rotate within single surface cell, whereas diffusion over Ag surface is faster and happens more smoothly. The temperature dependence of diffusion coefficient and its parameters: energy barrier and prefactor is calculated and compared for both surfaces.
Reducing the In2O3(111) Surface Results in Ordered Indium Adatoms
Wagner, Margareta; Seiler, Steffen; Meyer, Bernd; Boatner, Lynn A; Schmid, M.; Diebold, U.
2014-01-01
The In2O3(111) surface can be transformed from an oxidized bulk termination to one that is covered by single In adatoms. As each adatom sits at one specific site within the surface unit cell they form a well-ordered (1 1) superstructure. Annealing at 500 C in O2 or in ultrahigh vacuum results in a fully reversible conversion between these two surface terminations; this transformation and intermediate stages were followed with Scanning Tunneling Microscopy (STM). Formation of this novel surface structure under reducing conditions is corroborated by Density Functional Theory (DFT). The reduced adatom-covered and the oxidized In2O3(111) surfaces are expected to exhibit different chemical and electronic properties, which can easily be exploited by the facile and reversible switching between the two terminations.
NASA Astrophysics Data System (ADS)
Ratilal, Purnima; Makris, Nicholas C.
2002-11-01
Analytic expressions for the mean field propagated through a stratified ocean with random volume or sufrace inhomogeneities of arbitrary size compared to the wavelength are derived from a wave guide scattering model stemming from Green's theorem. It is found that multiple scattering through inhomogeneities in the forward direction can be succinctly expressed in terms of modal attenuation and dispersion coefficients under widely satisfied conditions. The inhomogeneities can have an arbitrary distribution in depth so that the model can realistically apply to scattering from internal waves, bubbles, fish, seafloor and seasurface roughness as well as sub-bottom anomalies. An understanding of the coherence of the forward scattered field can be gained by analogy with the formation of optical mirages in low-grazing angle forward scatter from random surfaces.
A calculation of the diffusion energies for adatoms on surfaces of F.C.C. metals
NASA Technical Reports Server (NTRS)
Halicioglu, T.; Pound, G. M.
1979-01-01
The activation energies for diffusion were determined for gold, platinum and iridium adatoms on plane and plane PT surfaces and were found to be in good agreement with the measurements reported by Bassett and Webber. The Lennard-Jones pair potentials were used to model the interatomic forces, and relaxation of the substrate atoms in near proximity to the adatom was considered in detail. The present calculations clarify the mechanism of the observed two-dimensional diffusion of platinum and iridium atoms on a plane PT surface. The results are compared with those obtained using Morse potential functions and different relaxation techniques.
NASA Astrophysics Data System (ADS)
Barato, Andre C.; Seifert, Udo
2015-09-01
We derive expressions for the dispersion for two classes of random variables in Markov processes. Random variables such as current and activity pertain to the first class, which is composed of random variables that change whenever a jump in the stochastic trajectory occurs. The second class corresponds to the time the trajectory spends in a state (or cluster of states). While the expression for the first class follows straightforwardly from known results in the literature, we show that a similar formalism can be used to derive an expression for the second class. As an application, we use this formalism to analyze a cellular two-component network estimating an external ligand concentration. The uncertainty related to this external concentration is calculated by monitoring different random variables related to an internal protein. We show that, inter alia, monitoring the time spent in the phosphorylated state of the protein leads to a finite uncertainty only if there is dissipation, whereas the uncertainty obtained from the activity of the transitions of the internal protein can reach the Berg-Purcell limit even in equilibrium.
NASA Astrophysics Data System (ADS)
Dieška, Peter; Štich, Ivan
2009-03-01
Ab initio techniques are used to elucidate the lateral noncontact AFM pair exchange of Sn and Ge adatoms on the Ge(111)-c(2×8) surface both at low and room temperatures. Two different processes are considered: (a) tip-assisted surface diffusion and (b) active tip participation via adatom pick-up/deposition processes. The adatom diffusion profiles indicate fairly modest energy barriers between 0.6 and 0.8 eV, which can be further significantly reduced by the tip. However, the diffusion-mediated exchange mechanism is precluded by a large barrier (>1eV) to the (Sn, Ge)-pair exchange. The experimental data are only consistent with a mechanism involving a simultaneous adatom pick-up/deposition and adatom diffusion processes. Simulation results show that, contrary to general belief, the tip apex modification due to the pick-up/deposition processes may not be experimentally noticeable.
Magnetism of C adatoms on BN nanostructures: implications for functional nanodevices.
Li, Jia; Zhou, Gang; Chen, Ying; Gu, Bing-Lin; Duan, Wenhui
2009-02-11
Spin-polarized density functional calculations reveal that magnetism can be induced by carbon adatoms on boron nitride nanotubes (BNNTs) and BN hexagonal sheets. As a result of the localization of impurity states, these hybrid sp-electron systems are spin-polarized, with a local magnetic moment of 2.0 mu(B) per C adatom regardless of the tube diameter and the bonding between the C atom and the BNNTs/BN sheets. An analysis of orbital hybridization indicates that two valence electrons participate in the bonding and the remaining two electrons of the C adatom are confined at the adsorption site and contribute to the magnetism accordingly. The effective interaction distance between the C-induced magnetic moments is evaluated. In terms of the diffusion barrier and the adsorption energy of C adatoms on the BN nanotubes/sheets, a fabrication method for BN-C-based functional nanodevices is proposed, and a series of virtual building blocks for functional devices are illustrated. PMID:19154109
Hydrogen storage properties of light metal adatoms (Li, Na) decorated fluorographene monolayer.
Hussain, T; Islam, M S; Rao, G S; Panigrahi, P; Gupta, D; Ahuja, Rajeev
2015-07-10
Owing to its high energy density, the potential of hydrogen (H2) as an energy carrier has been immense, however its storage remains a big obstacle and calls for an efficient storage medium. By means of density functional theory (DFT) in spin polarized generalized gradient approximation (GGA), we have investigated the structural, electronic and hydrogen storage properties of a light alkali metal (Li, Na) functionalized fluorographene monolayer (FG). Metal adatoms bind to the FG with significantly high binding energy, much higher than their cohesive energies, which helps to achieve a uniform distribution of metal adatoms on the monolayer and consequently ensure reversibility. Due to a difference of electronegativities, each metal adatom transfers a substantial amount of its charge to the FG monolayer and attains a partial positive state, which facilitates the adsorption of multiple H2 molecules around the adatoms by electrostatic as well as van der Waals interactions. To get a better description of H2 adsorption energies with metal-doped systems, we have also performed calculations using van der Waals corrections. For both the functionalized systems, the results indicate a reasonably high H2 storage capacity with H2 adsorption energies falling into the range for the practical applications. PMID:26066734
Effects of extrinsic point defects in phosphorene: B, C, N, O, and F adatoms
Wang, Gaoxue E-mail: pandey@mtu.edu Pandey, Ravindra E-mail: pandey@mtu.edu; Karna, Shashi P. E-mail: pandey@mtu.edu
2015-04-27
Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic properties of phosphorene using density functional theory. The surface adatoms considered are B, C, N, O, and F with a [He] core electronic configuration. Our calculations show that B and C, with electronegativity close to P, prefer to break the sp{sup 3} bonds of phosphorene and reside at the interstitial sites in the 2D lattice by forming sp{sup 2} like bonds with the native atoms. On the other hand, N, O, and F, which are more electronegative than P, prefer the surface sites by attracting the lone pairs of phosphorene. B, N, and F adsorption will also introduce local magnetic moment to the lattice. Moreover, B, C, N, and F adatoms will modify the band gap of phosphorene, yielding metallic transverse tunneling characters. Oxygen does not modify the band gap of phosphorene, and a diode like tunneling behavior is observed. Our results therefore offer a possible route to tailor the electronic and magnetic properties of phosphorene by the adatom functionalization and provide the physical insights of the environmental sensitivity of phosphorene, which will be helpful to experimentalists in evaluating the performance and aging effects of phosphorene-based electronic devices.
Collevatti, Rosane G.; Terribile, Levi C.; Rabelo, Suelen G.; Lima-Ribeiro, Matheus S.
2015-01-01
Understanding the dispersal routes of Neotropical savanna tree species is an essential step to unravel the effects of past climate change on genetic patterns, species distribution and population demography. Here we reconstruct the demographic history and dispersal dynamics of the Neotropical savanna tree species Tabebuia aurea to understand the effects of Quaternary climate change on its current spatial patterns of genetic diversity. We sampled 285 individuals from 21 populations throughout Brazilian savannas and sequenced all individuals for three chloroplast intergenic spacers and ITS nrDNA. We analyzed data using a multi-model inference framework by coupling the relaxed random walk model (RRW), ecological niche modeling (ENM) and statistical phylogeography. The most recent common ancestor of T. aurea lineages dated from ~4.0 ± 2.5 Ma. T. aurea lineages cyclically dispersed from the West toward the Central-West Brazil, and from the Southeast toward the East and Northeast Brazil, following the paleodistribution dynamics shown by the ENMs through the last glacial cycle. A historical refugium through time may have allowed dispersal of lineages among populations of Central Brazil, overlapping with population expansion during interglacial periods and the diversification of new lineages. Range and population expansion through the Quaternary were, respectively, the most frequent prediction from ENMs and the most likely demographic scenario from coalescent simulations. Consistent phylogeographic patterns among multiple modeling inferences indicate a promising approach, allowing us to understand how cyclical climate changes through the Quaternary drove complex population dynamics and the current patterns of species distribution and genetic diversity. PMID:26379681
NASA Astrophysics Data System (ADS)
O'Malley, D.; Cushman, J. H.; Johnson, G.
2013-09-01
A random renormalization group technique is reviewed, and a related set of Bayesian scaling techniques are presented. The techniques are employed to study the motion of drifters in Lake Michigan on a time scale ranging from 30 min to 5 days and in the Gulf of Mexico on a time scale ranging from 8 h to 85 days. The scaling laws generalize the standard power law scalings. One of the advantages of the Bayesian approach is that scaling laws can be determined even with a paucity of data with the caveat that less data produce greater uncertainty in the scaling laws.
Hopping Domain Wall Induced by Paired Adatoms on an Atomic Wire: Si(111)-(5×2)-Au
NASA Astrophysics Data System (ADS)
Kang, Pil-Gyu; Jeong, Hojin; Yeom, Han Woong
2008-04-01
We observed an inhomogeneous fluctuation along one-dimensional atomic wires self-assembled on a Si(111) surface using scanning tunneling microscopy. The fluctuation exhibits dynamic behavior at room temperature and is observed only in a specific geometric condition; the spacing between two neighboring adatom defects is discommensurate with the wire lattice. Upon cooling, the dynamic fluctuation freezes to show the existence of an atomic-scale dislocation or domain wall induced by such “unfavorably” paired adatoms. The microscopic characteristics of the dynamic fluctuation are explained in terms of a hopping solitonic domain wall, and a local potential for this motion imposed by the adatoms is quantified.
Maksymovych, P.; Sorescu, D.C.; Yates, J.T., Jr.
2006-10-06
Microscopic evidence for Au-adatom-induced self-assembly of alkanethiolate species on the Au(111) surface is presented. Based on STM measurements and density-functional theory calculations, a new model for the low-coverage self-assembled monolayer of alkanethiolate on the Au(111) surface is developed, which involves the adsorbate complexes incorporating Au adatoms. It is also concluded that the Au(111) herringbone reconstruction is lifted by the alkanethiolate self-assembly because the reconstructed surface layer provides reactive Au adatoms that drive self-assembly.
Formation of Sr adatom chains on SrTiO3 (1 1 0) surface determined by strain
NASA Astrophysics Data System (ADS)
Liang, Yan; Li, Fengmiao; Wang, Weihua; Yang, Hao; Guo, Jiandong
2016-09-01
The adsorption behavior of Sr adatoms on the SrTiO3 (1 1 0)-(4 × 1) reconstructed surface with Ti2O3 vacancies distributed in a superstructure is studied by scanning tunneling microscopy and density functional theory calculations. With the adsorption amount increasing, all the Sr adatoms between adjacent Ti2O3 vacancies are closely packed along the quasi-1D stripes on the surface with a uniform separation from each other. The formation of such adatom chains is determined by the surface strain relief—the local lattice relaxations in response to Sr adatoms and Ti2O3 vacancies are incompatible, leading to the strong repulsive interaction between them. Consequently the distribution of Sr chains follows the long-range order of the growth template with their length tunable in a certain range by evaporation amount.
Formation of Sr adatom chains on SrTiO3 (1 1 0) surface determined by strain.
Liang, Yan; Li, Fengmiao; Wang, Weihua; Yang, Hao; Guo, Jiandong
2016-09-14
The adsorption behavior of Sr adatoms on the SrTiO3 (1 1 0)-(4 × 1) reconstructed surface with Ti2O3 vacancies distributed in a superstructure is studied by scanning tunneling microscopy and density functional theory calculations. With the adsorption amount increasing, all the Sr adatoms between adjacent Ti2O3 vacancies are closely packed along the quasi-1D stripes on the surface with a uniform separation from each other. The formation of such adatom chains is determined by the surface strain relief-the local lattice relaxations in response to Sr adatoms and Ti2O3 vacancies are incompatible, leading to the strong repulsive interaction between them. Consequently the distribution of Sr chains follows the long-range order of the growth template with their length tunable in a certain range by evaporation amount. PMID:27390937
Tight-binding description of spin-orbit coupling in graphene due to adatoms
NASA Astrophysics Data System (ADS)
Irmer, Susanne; Kochan, Denis; Zollner, Klaus; Gmitra, Martin; Frank, Tobias; Fabian, Jaroslav
We present realistic effective tight-binding models for proximity spin-orbit coupling in graphene due to adatoms at top, bridge, and hollow positions. The models are built from symmetry arguments and fitted to ab initio calculations for a variety of adsorbants, such as H, F, Cu, and CH3. For each of these adatoms we provide magnitudes for orbital couplings to the adsorbants, as well as the intrinsics, Rashba, and pseudospin-inversion asymmetry (PIA) couplings. Our models can be used to study spin relaxation, spin Hall effect, and spin transport using quantum transport models This work was supported by the DFG SFB 689 and GRK 1570, and by the European Union Seventh Framework Programme under Grant Agreement No. 604391 Graphene Flagship.
Drastic effect of V film orientation on the Fe adatoms magnetism
NASA Astrophysics Data System (ADS)
Yartseva, N. S.; Yartsev, S. V.; Demangeat, C.
2015-11-01
Effect of surface orientation of nonmagnetic bed material on magnetic properties of the peculiar magnetic adatoms groups (MAGs) is found by simulation. Here we present the results of periodic Anderson model calculations for MAGs on V. The MAGs are formed of the Fe adatoms arranged in triangles, ovals, or short chains and placed over V substrate with (001) or (110) surface orientation. It is shown that magnetism of the Fe-MAGs on V(001) surface can be totally suppressed by the V surroundings, whereas the V(110) surface orientation results in magnetization of the Fe-MAGs and onset of noncollinear atomic moments distribution. Noncollinearity strictly depends on symmetry of the Fe-MAG.
Si adatoms as catalyst for the growth of monolayer Al film on Si(111)
NASA Astrophysics Data System (ADS)
Teng, Jing; Zhang, Lixin; Wu, Kehui; Jiang, Ying; Guo, Jiandong; Guo, Qinlin; Ebert, Philipp; Sakurai, Toshio; Wang, Enge
2010-03-01
Recently, we reported the growth of atomically smooth Al(111) films on Si(111) with continuously controllable thickness down to the extreme level of 1 ML. Here, we study the underlying unexpected Si adatom-mediated clustering-melting mechanism by scanning tunneling microscopy and by the first-principles calculations. The Si adatoms in the initial Si(111)3x3-Al surface act as seeds to form SiAl2 clusters. The clusters are then transformed into Al(111)1x1 by incorporating further incoming Al atoms and spontaneously releasing the Si atoms, which then participate in the next cycle of the process. As a result, a two-dimensional growth of monolayer Al(111) is achieved.
Theoretical probing of inelastic spin-excitations in adatoms on surfaces
NASA Astrophysics Data System (ADS)
Lounis, Samir; Schweflinghaus, Benedikt; Dias, Manuel dos Santos; Bouhassoune, Mohammed; Muniz, Roberto B.; Costa, Antonio T.
2014-12-01
We review our recent work on the simulation, description and prediction of spin-excitations in adatoms and dimers deposited on metallic surfaces. This work done together with Douglas L. Mills, is an extension of his seminal contribution (with Pascal Lederer) published 50 years ago on the spin-dynamics of transition metal impurities embedded in transition metal hosts [Lederer et al. (1967)]. The main predictions of his model were verified experimentally with state of the art inelastic scanning tunneling spectroscopy on adatoms. Our formalism, presented in this review, is based on time-dependent density functional theory, combined with the Korringa-Kohn-Rostoker Green function method. Comparison to experiments is shown and discussed in detail. Our scheme enables the description and prediction of the main characteristics of these excitations, i.e. their resonance frequency, their lifetime and their behavior upon application of external perturbations such as a magnetic field.
Thermal Diffusion Processes in Metal-Tip-Surface Interactions: Contact Formation and Adatom Mobility
NASA Astrophysics Data System (ADS)
Sørensen, Mads R.; Jacobsen, Karsten W.; Jónsson, Hannes
1996-12-01
We have carried out computer simulations to identify and characterize various thermally activated atomic scale processes that can play an important role in room temperature experiments where a metal tip is brought close to a metal surface. We find that contact formation between the tip and the surface can occur by a sequence of atomic hop and exchange processes which become active on a millisecond time scale when the tip is about 3-5 Å from the surface. Adatoms on the surface are stabilized by the presence of the tip and energy barriers for diffusion processes in the region under the tip are reduced. This can cause adatoms to follow the tip as it is moved over the surface.
NASA Astrophysics Data System (ADS)
Dimakis, Nicholas; Navarro, Nestor E.; Velazquez, Julian; Salgado, Andres
2015-04-01
Periodic density functional calculations on graphene monolayers with and without an iron adatom have been used to elucidate iron-graphene adsorption and its effects on graphene electronic and vibrational properties. Density-of-states calculations and charge density contour plots reveal charge transfer from the iron s orbitals to the d orbitals, in agreement with past reports. Adsorbed iron atoms covalently bind to the graphene substrate, verified by the strong hybridization of iron d-states with the graphene bands in the energy region just below the Fermi level. This adsorption is weak and compared to the well-analyzed CO adsorption on Pt: It is indicated by its small adsorption energy and the minimal change of the substrate geometry due to the presence of the iron adatoms. Graphene vibrational spectra are analyzed though a systematic variation of the graphene supercell size. The shifts of graphene most prominent infrared active vibrational modes due to iron adsorption are explored using normal mode eigenvectors.
Site switch of on-surface oxygen adatoms on Rh(111) -- a DFT study
NASA Astrophysics Data System (ADS)
Ganduglia-Pirovano, M. V.; Scheffler, M.
2000-03-01
Oxygen adatoms on Rh(111) at low coverage are known to occupy fcc adsorption sites, but at higher coverages, when also oxygen occupy subsurface sites, the on-surface adatoms switch from the fcc to the hcp adsorption sites (J. Wider, T. Greber, E. Wetli, T.J. Kreutz, P. Schwaller, J. Osterwalder, Surf. Sci. 417) 301 (1998).. We report density-functional theory calculations to analyze the nature of the surface chemical bond of adsorbed oxygen and how this changes with coverage. This also yields to an understanding of the preferred sites and the site-switch. In this context we argue that the Rh_3d and O_1s core level shifts (CLSs) and the adsorption induced change of the work function provide most useful information. We compute initial- and final-state contributions to the CLSs, and compare our results (geometry as well as CLSs) to recent experimental data (A. Baraldi, S. Lizzit, G. Comelli, G. Paolucci, R. Rosei (unpublished)). The dominant factor stabilizing the fcc-site for O adatoms but the hcp-site upon subsurface O formation is found to be an increased ionic contribution to the binding compared to the less stable hollow sites.
Tunneling anisotropic magnetoresistance effect of single adatoms on a noncollinear magnetic surface.
Caffrey, Nuala M; Schröder, Silke; Ferriani, Paolo; Heinze, Stefan
2014-10-01
The tunneling anisotropic magnetoresistance (TAMR) effect demonstrates the sensitivity of spin-polarized electron transport to the orientation of the magnetization with respect to the crystallographic axes. As the TAMR effect requires only a single magnetic electrode, in contrast to the tunneling magnetoresistance effect, it offers an attractive route to alternative spintronic applications. In this work we consider the TAMR effect at the single-atom limit by investigating the anisotropy of the local density of states (LDOS) in the vacuum above transition-metal adatoms adsorbed on a noncollinear magnetic surface, the monolayer of Mn on W(1 1 0). This surface presents a cycloidal spin spiral ground state with an angle of 173° between neighboring spins and thus allows a quasi-continuous exploration of the angular dependence of the TAMR of adsorbed adatoms using scanning tunneling microscopy. Using first-principle calculations, we investigate the TAMR of Co, Rh and Ir adatoms on Mn/W(1 1 0) and relate our results to the magnetization-direction-dependent changes in the LDOS. The anisotropic effect is found to be enhanced dramatically on the adsorption of heavy transition-metal atoms, with values of up to 50% predicted from our calculations. This effect will be measurable even with a non-magnetic STM tip. PMID:25212899
Cluster Nucleation and Growth from a Highly Supersaturated Adatom Phase: Silver on Magnetite
2014-01-01
The atomic-scale mechanisms underlying the growth of Ag on the (√2×√2)R45°-Fe3O4(001) surface were studied using scanning tunneling microscopy and density functional theory based calculations. For coverages up to 0.5 ML, Ag adatoms populate the surface exclusively; agglomeration into nanoparticles occurs only with the lifting of the reconstruction at 720 K. Above 0.5 ML, Ag clusters nucleate spontaneously and grow at the expense of the surrounding material with mild annealing. This unusual behavior results from a kinetic barrier associated with the (√2×√2)R45° reconstruction, which prevents adatoms from transitioning to the thermodynamically favorable 3D phase. The barrier is identified as the large separation between stable adsorption sites, which prevents homogeneous cluster nucleation and the instability of the Ag dimer against decay to two adatoms. Since the system is dominated by kinetics as long as the (√2×√2)R45° reconstruction exists, the growth is not well described by the traditional growth modes. It can be understood, however, as the result of supersaturation within an adsorption template system. PMID:24945923
Tuning Electronic and magnetic properties of phosphorene by vacancies and adatoms
NASA Astrophysics Data System (ADS)
Srivastava, Pooja; Hembram, K. P. S. S.; Mizuseki, Hiroshi; Lee, Kwang-Ryeol; Han, Sang Soo; Kim, Seungchul
2015-03-01
In the search of novel materials, phosphorene (2D layers of black phosphorus) has been synthesized recently. Intrinsic bandgap, hydrophilicity and anisotropic electron mobility make phosphorene different from graphene and also, its hole mobility is higher than that in MoS2. All these properties make it a very promising material for electronics and optoelectronics applications. As with other as-synthesized materials, phosphorene exhibits defects such as vacancies, and these defects can affect the properties of the material significantly. The present work provides a detailed understanding of various vacancy defects (mono- and di-vacancies) and their effect on the electronic and magnetic properties of phosphorene. We have also studied the effects of omnipresent non-metallic C/N/O and transition metal (TM) Fe/Co/Ni on the electronic and magnetic properties of phosphorene. We show that, for various adatom adsorbed pristine/defected phosphorene structures the magnetic moment can be tuned via the control of Fermi level. The magnetism for non-metallic adatom adsorbed pristine/defective phosphorene systems can be switch ON/OFF. TM adatoms provide extra flexibility by tuning the magnitude as well. We acknowledge support from KIST Institutional project (Grant No. 2E24630) and Industrial Strategic Technology Development Program (Grant No. 10041589) funded by the MOTIE, Korea.
The nature of bonding and electronic properties of graphene and benzene with iridium adatoms.
Lazar, Petr; Granatier, Jaroslav; Klimeš, Jiří; Hobza, Pavel; Otyepka, Michal
2014-10-14
Recent theoretical simulations predicted that graphene decorated with Ir adatoms could realize a two-dimensional topological insulator with a substantial band gap. Our understanding of how the electronic properties of graphene change in the presence of metal adatoms is however still limited, as the binding is quite complex involving static and dynamic correlation effects together with relativistic contributions, which makes the theoretical description of such systems quite challenging. We applied the quantum chemical complete active space second order perturbation theory (CASPT2) method and density functional theory beyond the standard local density functional approach including relativistic spin-orbit coupling (SOC) effects on Ir-benzene and Ir-graphene complexes. The CASPT2-SOC method revealed a strong binding affinity of Ir for benzene (33.1 kcal mol(-1)) at a 1.81 Å distance, which was of a single reference character, and a weaker binding affinity (6.3 kcal mol(-1)) at 3.00 Å of a multireference character. In the Ir-graphene complex, the quartet ground-state of the Ir atom changed to the doublet state upon adsorption, and the binding energy predicted by optB86b-vdW-SOC functional remained high (33.8 kcal mol(-1)). In all cases the dynamic correlation effects significantly contributed to the binding. The density of states calculated with the hybrid functional HSE06 showed that the gap of 0.3 eV was induced in graphene by the adsorbed Ir atom even in scalar relativistic calculation, in contrast to metallic behaviour predicted by local density approximation. The results suggest that the strong correlation effects contribute to the opening of the band gap in graphene covered with the Ir adatoms. The value of the magnetic anisotropy energy of 0.1 kcal mol(-1) predicted by HSE06 is lower than those calculated using local functionals. PMID:25166887
Influence of the adatom diffusion on selective growth of GaN nanowire regular arrays
NASA Astrophysics Data System (ADS)
Gotschke, T.; Schumann, T.; Limbach, F.; Stoica, T.; Calarco, R.
2011-03-01
Molecular beam epitaxy (MBE) on patterned Si/AlN/Si(111) substrates was used to obtain regular arrays of uniform-size GaN nanowires (NWs). The silicon top layer has been patterned with e-beam lithography, resulting in uniform arrays of holes with different diameters (dh) and periods (P). While the NW length is almost insensitive to the array parameters, the diameter increases significantly with dh and P till it saturates at P values higher than 800 nm. A diffusion induced model was used to explain the experimental results with an effective diffusion length of the adatoms on the Si, estimated to be about 400 nm.
Density functional theory study of Fe, Co, and Ni adatoms and dimers adsorbed on graphene
NASA Astrophysics Data System (ADS)
Johll, Harman; Kang, Hway Chuan; Tok, Eng Soon
2009-06-01
Metal clusters have been investigated rather intensely for both fundamental and technological reasons. In this work we report the results of plane-wave density functional theory calculations of Fe, Co, and Ni adatoms and dimers adsorbed on graphene. We study both homonuclear and heteronuclear dimers, and the latter includes mixed dimers of Fe, Co, and Ni along with dimers of these elements with Pt. Our work is motivated by the fundamental interest in their configurational and magnetic properties. We calculated the adsorption site, the structure and relative stabilities of various adsorption configurations, the band structures, the atomic projected electronic density of states, and the magnetic moments of the adatoms and dimers. Contrary to previous work, our results show that adatoms bind weakly to graphene with binding energies ranging from 0.2 to 1.4 eV depending on the adsorption site and species. For both homonuclear and heteronuclear dimers the binding energies per atom are lower than the respective adatom cases, ranging from 0.1 to 0.5 eV per metal atom. The most strongly bound configurations for all the dimers studied are those with the dimer axis (nearly) perpendicular to the graphene plane and bound at the hole site. These configurations, which, to our knowledge, have not been considered in previous work, also turn out to have the largest enhancement of the magnetic moment at least for the atom farther from the graphene. The binding energies of these most strongly bound dimers are dependent on three factors, namely, the interconfigurational energy change in the dimer atom farther from graphene upon desorption, the charge transfer from the dimer to the graphene, and the adsorption site favored by the atom closer to the graphene sheet. The first factor is dominant for all the dimers studied here except for CoPt and NiPt. The relatively high electronegativity of Pt affects the character of the charge transfer from the dimer to graphene. In most of the dimers
Catalystlike behavior of Si adatoms in the growth of monolayer Al film on Si(111).
Teng, Jing; Zhang, Lixin; Jiang, Ying; Guo, Jiandong; Guo, Qinlin; Wang, Enge; Ebert, Philipp; Sakurai, T; Wu, Kehui
2010-07-01
The formation mechanism of monolayer Al(111)1x1 film on the Si(111) radical3x radical3-Al substrate was studied by scanning tunneling microscopy and first-principles calculations. We found that the Si adatoms on the radical3x radical3-Al substrate play important roles in the growth process. The growth of Al-1x1 islands is mediated by the formation and decomposition of SiAl(2) clusters. Based on experiments and theoretical simulations we propose a model where free Si atoms exhibit a catalystlike behavior by capturing and releasing Al atoms during the Al film growth. PMID:20614981
Oxidation mechanism of formic acid on the bismuth adatom-modified Pt(111) surface.
Perales-Rondón, Juan Victor; Ferre-Vilaplana, Adolfo; Feliu, Juan M; Herrero, Enrique
2014-09-24
In order to improve catalytic processes, elucidation of reaction mechanisms is essential. Here, supported by a combination of experimental and computational results, the oxidation mechanism of formic acid on Pt(111) electrodes modified by the incorporation of bismuth adatoms is revealed. In the proposed model, formic acid is first physisorbed on bismuth and then deprotonated and chemisorbed in formate form, also on bismuth, from which configuration the C-H bond is cleaved, on a neighbor Pt site, yielding CO2. It was found computationally that the activation energy for the C-H bond cleavage step is negligible, which was also verified experimentally. PMID:25188779
NASA Astrophysics Data System (ADS)
Chang, Zhiwei; Halle, Bertil
2013-10-01
In complex biological or colloidal samples, magnetic relaxation dispersion (MRD) experiments using the field-cycling technique can characterize molecular motions on time scales ranging from nanoseconds to microseconds, provided that a rigorous theory of nuclear spin relaxation is available. In gels, cross-linked proteins, and biological tissues, where an immobilized macromolecular component coexists with a mobile solvent phase, nuclear spins residing in solvent (or cosolvent) species relax predominantly via exchange-mediated orientational randomization (EMOR) of anisotropic nuclear (electric quadrupole or magnetic dipole) couplings. The physical or chemical exchange processes that dominate the MRD typically occur on a time scale of microseconds or longer, where the conventional perturbation theory of spin relaxation breaks down. There is thus a need for a more general relaxation theory. Such a theory, based on the stochastic Liouville equation (SLE) for the EMOR mechanism, is available for a single quadrupolar spin I = 1. Here, we present the corresponding theory for a dipole-coupled spin-1/2 pair. To our knowledge, this is the first treatment of dipolar MRD outside the motional-narrowing regime. Based on an analytical solution of the spatial part of the SLE, we show how the integral longitudinal relaxation rate can be computed efficiently. Both like and unlike spins, with selective or non-selective excitation, are treated. For the experimentally important dilute regime, where only a small fraction of the spin pairs are immobilized, we obtain simple analytical expressions for the auto-relaxation and cross-relaxation rates which generalize the well-known Solomon equations. These generalized results will be useful in biophysical studies, e.g., of intermittent protein dynamics. In addition, they represent a first step towards a rigorous theory of water 1H relaxation in biological tissues, which is a prerequisite for unravelling the molecular basis of soft
Selva Chandrasekaran, S.; Murugan, P.; Saravanan, P.; Kamat, S. V.
2015-04-07
First principles calculations are performed on 3d-transition metal atom deposited (0001) surface of SmCo{sub 5} to understand the magnetic properties and the improvement of Curie temperature (T{sub c}). Various atomic sites are examined to identify the energetically feasible adsorption of adatom and it is found that the void site of Co-rich (0001) SmCo{sub 5} surface is the most favourable one to deposit. The surface magnetic moments of various adatom deposited SmCo{sub 5} surfaces are larger than the clean surface except for Cu and Zn. Eventually, the surface exchange coupling of clean and adatom deposited surface is found to increase for Mn, Fe, Co, Ni, and Cu deposited surfaces and this improvement results in the increase in T{sub c} of SmCo{sub 5} slab.
NASA Astrophysics Data System (ADS)
Etzkorn, M.; Hirjibehedin, C. F.; Lehnert, A.; Ouazi, S.; Rusponi, S.; Stepanow, S.; Gambardella, P.; Tieg, C.; Thakur, P.; Lichtenstein, A. I.; Shick, A. B.; Loth, S.; Heinrich, A. J.; Brune, H.
2015-11-01
We report on the magnetic properties of Fe and Co adatoms on a Cu2N /Cu(100 ) -c (2 ×2 ) surface investigated by x-ray magnetic dichroism measurements and density functional theory (DFT) calculations including the local coulomb interaction. We compare these results with properties formerly deduced from STM spin excitation spectroscopy (SES) performed on the individual adatoms. In particular we focus on the values of the local magnetic moments determined by XMCD compared to the expectation values derived from the description of the SES data. The angular dependence of the projected magnetic moments along the magnetic field, as measured by XMCD, can be understood on the basis of the SES Hamiltonian. In agreement with DFT, the XMCD measurements show large orbital contributions to the total magnetic moment for both magnetic adatoms.
Zhang, G. P.; Liu, Xiaojie; Wang, C. Z.; Yao, Y. X.; Zhang, Jian; Ho, K. M.
2013-02-12
Structural and electronic properties, including deformation, magnetic moment, Mulliken population, bond order, as well as electronic transport properties, of zigzag graphene nanoribbon (ZGNR) with Co adatoms on hollow sites are investigated by quasi-atomic minimal basis orbits (QUAMBOs), a first-principles tight binding (TB) scheme based on density functional theory (DFT), combined with a non-equilibrium Green's function. For electronic transport, below the Fermi level the transmission is strongly suppressed and spin dependent as a result of magnetism by Co adatom adsorption, while above the Fermi level the transmission is slightly distorted and spin independent. Due to the local environment dependence of QUAMBOs–TB parameters, we construct QUAMBOs–TB parameters of ZGNR leads and ZGNR with Co adatoms on hollow center sites by a divide-and-conquer approach, and accurately reproduce the electronic transmission behavior. Our QUAMBO–NEGF method is a new and promising way of examining electronic transport in large-scale systems.
Activation of water on the TiO{sub 2} (110) surface: The case of Ti adatoms
Miao Meng; Liu Yingchun; Wang Qi; Wu Tao; Huang Liping; Gubbins, Keith E.; Nardelli, Marco Buongiorno
2012-02-14
Using first-principles calculations we have studied the reactions of water over Ti adatoms on the (110) surface of rutile TiO{sub 2}. Our results provide fundamental insights into the microscopic mechanisms that drive this reaction at the atomic level and assess the possibility of using this system to activate the water dissociation reaction. In particular, we show that a single water molecule dissociates exothermically with a small energy barrier of 0.17 eV. After dissociation, both H{sup +} and OH{sup -} ions bind strongly to the Ti adatom, which serves as an effective reactive center on the TiO{sub 2} surface. Finally, clustering of Ti adatoms does not improve the redox activity of the system and results in a slightly higher energy barrier for water dissociation.
Effects of Thermal Electronic Excitations on the Diffusion of Oxygen Adatoms on Graphene.
Sun, Tao; Yao, Xinxin; Fabris, Stefano
2016-05-01
We conduct first-principles calculations to study oxygen diffusion on the graphene surface as a function of temperature up to 3000 K. The minimum energy migration path and the corresponding activation energy are determined by the nudged elastic band method with explicit inclusion of thermal electronic excitations. Below 1000 K the activation energy for epoxy oxygen to migrate remains close to its room temperature value (0.72 eV). Above 1000 K the activation energy decreases near linearly with temperature, from 0.70 eV at 1000 K to 0.47 eV at 3000 K. We show that this reduction originates from thermal electronic excitations. In particular, the effect is determined by the large contrasts in the electronic structures of the initial and transition states: the transition state exhibits much larger electronic density of states near the Fermi level and is more susceptible to thermal electronic excitations. The reduction in activation energy leads to appreciable enhancement in the diffusivity of oxygen adatoms. A moderate decrease in the vibrational prefactor, also caused by thermal electronic excitations, does not alter this trend. These findings may facilitate future works to accurately describe the dynamics of O adatoms on graphene at high T, which are critical for determining surface thermodynamic properties such as equilibrium coverage. PMID:27074529
N and Ti adatom dynamics on stoichiometric polar TiN(111) surfaces
NASA Astrophysics Data System (ADS)
Sangiovanni, D. G.; Tasnádi, F.; Hultman, L.; Petrov, I.; Greene, J. E.; Chirita, V.
2016-07-01
We use molecular dynamics (MD) based on the modified embedded atom method (MEAM) to determine diffusion coefficients and migration pathways for Ti and N adatoms (Tiad and Nad) on TiN(111). The reliability of the classical model-potential is verified by comparison with density functional theory (DFT) results at 0 K. MD simulations carried out at temperatures between 600 and 1800 K show that both Tiad and Nad favor fcc surface sites and migrate among them by passing through metastable hcp positions. We find that Nad species are considerably more mobile than Tiad on TiN(111); contrary to our previous results on TiN(001). In addition, we show that lattice vibrations at finite temperatures strongly modify the potential energy landscape and result in smaller adatom migration energies, Ea = 1.03 for Tiad and 0.61 eV for Nad, compared to 0 K values Ea0K = 1.55 (Tiad) and 0.79 eV (Nad). We also demonstrate that the inclusion of dipole corrections, neglected in previous DFT calculations, is necessary in order to obtain the correct formation energies for polar surfaces such as TiN(111).
Orbital signatures of Fano-Kondo line shapes in STM adatom spectroscopy
NASA Astrophysics Data System (ADS)
Frank, Sebastian; Jacob, David
2015-12-01
We investigate the orbital origin of the Fano-Kondo line shapes measured in STM spectroscopy of magnetic adatoms on metal substrates. To this end we calculate the low-bias tunnel spectra of a Co adatom on the (001) and (111) Cu surfaces with our density functional theory-based ab initio transport scheme augmented by local correlations. In order to associate different d orbitals with different Fano line shapes we only correlate individual 3 d orbitals instead of the full Co 3 d shell. We find that Kondo peaks arising in different d levels indeed give rise to different Fano features in the conductance spectra. Hence, the shape of measured Fano features allows us to draw some conclusions about the orbital responsible for the Kondo resonance, although the actual shape is also influenced by temperature, effective interaction, and charge fluctuations. Comparison with a simplified model shows that line shapes are mostly the result of interference between tunneling paths through the correlated d orbital and the s p -type orbitals on the Co atom. Very importantly, the amplitudes of the Fano features vary strongly among orbitals, with the 3 z2 orbital featuring by far the largest amplitude due to its strong direct coupling to the s -type conduction electrons.
Defects in Silicene: Vacancy Clusters, Extended Line Defects, and Di-adatoms
Li, Shuang; Wu, Yifeng; Tu, Yi; Wang, Yonghui; Jiang, Tong; Liu, Wei; Zhao, Yonghao
2015-01-01
Defects are almost inevitable during the fabrication process, and their existence strongly affects thermodynamic and (opto)electronic properties of two-dimensional materials. Very recent experiments have provided clear evidence for the presence of larger multi-vacancies in silicene, but their structure, stability, and formation mechanism remain largely unexplored. Here, we present a detailed theoretical study of silicene monolayer containing three types of defects: vacancy clusters, extended line defects (ELDs), and di-adatoms. First-principles calculations, along with ab initio molecular dynamics simulations, revealed the coalescence tendency of small defects and formation of highly stable vacancy clusters. The 5|8|5 ELD – the most favorable extended defect in both graphene and silicene sheets – is found to be easier to form in the latter case due to the mixed sp2/sp3 hybridization of silicon. In addition, hybrid functional calculations that contain part of the Hatree-Fock exchange energy demonstrated that the introduction of single and double silicon adatoms significantly enhances the stability of the system, and provides an effective approach on tuning the magnetic moment and band gap of silicene. PMID:25619941
NASA Astrophysics Data System (ADS)
Coffey, David; Diez-Ferrer, José Luis; Serrate, David; Ciria, Miguel; Fuente, César De La; Arnaudas, José Ignacio
2015-09-01
High-density magnetic storage or quantum computing could be achieved using small magnets with large magnetic anisotropy, a requirement that rare-earth iron alloys fulfill in bulk. This compelling property demands a thorough investigation of the magnetism in low dimensional rare-earth iron structures. Here, we report on the magnetic coupling between 4f single atoms and a 3d magnetic nanoisland. Thulium and lutetium adatoms deposited on iron monolayer islands pseudomorphically grown on W(110) have been investigated at low temperature with scanning tunneling microscopy and spectroscopy. The spin-polarized current indicates that both kind of adatoms have in-plane magnetic moments, which couple antiferromagnetically with their underlying iron islands. Our first-principles calculations explain the observed behavior, predicting an antiparallel coupling of the induced 5d electrons magnetic moment of the lanthanides with the 3d magnetic moment of iron, as well as their in-plane orientation, and pointing to a non-contribution of 4f electrons to the spin-polarized tunneling processes in rare earths.
Coffey, David; Diez-Ferrer, José Luis; Serrate, David; Ciria, Miguel; Fuente, César de la; Arnaudas, José Ignacio
2015-01-01
High-density magnetic storage or quantum computing could be achieved using small magnets with large magnetic anisotropy, a requirement that rare-earth iron alloys fulfill in bulk. This compelling property demands a thorough investigation of the magnetism in low dimensional rare-earth iron structures. Here, we report on the magnetic coupling between 4f single atoms and a 3d magnetic nanoisland. Thulium and lutetium adatoms deposited on iron monolayer islands pseudomorphically grown on W(110) have been investigated at low temperature with scanning tunneling microscopy and spectroscopy. The spin-polarized current indicates that both kind of adatoms have in-plane magnetic moments, which couple antiferromagnetically with their underlying iron islands. Our first-principles calculations explain the observed behavior, predicting an antiparallel coupling of the induced 5d electrons magnetic moment of the lanthanides with the 3d magnetic moment of iron, as well as their in-plane orientation, and pointing to a non-contribution of 4f electrons to the spin-polarized tunneling processes in rare earths. PMID:26333417
Coffey, David; Diez-Ferrer, José Luis; Serrate, David; Ciria, Miguel; de la Fuente, César; Arnaudas, José Ignacio
2015-01-01
High-density magnetic storage or quantum computing could be achieved using small magnets with large magnetic anisotropy, a requirement that rare-earth iron alloys fulfill in bulk. This compelling property demands a thorough investigation of the magnetism in low dimensional rare-earth iron structures. Here, we report on the magnetic coupling between 4f single atoms and a 3d magnetic nanoisland. Thulium and lutetium adatoms deposited on iron monolayer islands pseudomorphically grown on W(110) have been investigated at low temperature with scanning tunneling microscopy and spectroscopy. The spin-polarized current indicates that both kind of adatoms have in-plane magnetic moments, which couple antiferromagnetically with their underlying iron islands. Our first-principles calculations explain the observed behavior, predicting an antiparallel coupling of the induced 5d electrons magnetic moment of the lanthanides with the 3d magnetic moment of iron, as well as their in-plane orientation, and pointing to a non-contribution of 4f electrons to the spin-polarized tunneling processes in rare earths. PMID:26333417
Gavrilenko, V. I.; Wu, R. Q.; Downer, M. C.; Ekerdt, J. G.; Lim, D.; Parkinson, P.
2001-04-15
We present calculated second-harmonic-generation (SHG) spectra of the Si(001) surface based on a first-principles description of eigenvalues and eigenvectors using ab initio pseudopotentials. We also present SHG spectra for Ge-covered Si(001). The theoretical results explain all essential features of recent experimental SHG spectra of the Si(001)-(2x1) surface with low coverages of hydrogen and/or germanium, which alter the E{sub 1} resonance in contrasting ways. The strong adatom specificity of the spectra results from redistribution of the adatom-related electronic states on the surface.
New adatom model for Si(11) 7X7 and Si(111)Ge 5X5 reconstructed surfaces
NASA Technical Reports Server (NTRS)
Chadi, D. J.
1985-01-01
A new adatom model differing from the conventional model by a reconstruction of the substrate is proposed. The new adatom structure provides an explanation for the 7x7 and 5x5 size of the unit cells seen on annealed Si(111) and Si(111)-Ge surfaces, respectively. The model is consistent with structural information from vacuum-tunneling microscopy. It also provides simple explanations for stacking-fault-type features expected from Rutherford backscattering experiments and for similarities in the LEED and photoemission spectra of 2x1 and 7x7 surfaces.
NASA Astrophysics Data System (ADS)
Lounis, Samir; Bringer, Andreas; Blügel, Stefan
2010-03-01
Surfaces are an inversion asymmetric environment. In combination with the spin-orbit interaction, surface electrons experience a Rashba effect, which leads to spin-split surface states [1]. Having an adatom on such a surface, surface states scatter at it. Interferences are created from which, surprisingly, the fingerprints of spin-orbit coupling cannot be seen with a scanning tunneling microscope (STM) [2]. Instead of a single adatom, Walls and Heller [3] proposed to use a corral of atoms to create extra spin-orbit coupling related modulations in the charge density. Resting on multiple scattering theory, we propose to visualize such effects using a spin-polarized STM considering either a single magnetic adatom or a corral of magnetic adatoms.[4pt] [1] S. Lashell, B.A. McDougall, E. Jensen, Phys. Rev. Lett.77, 3419 (1996).[0pt] [2] L. Petersen and P. Hedegård, Surf. Sci. 49, 459 (2000).[0pt] [3] J.D. Walls and E.J. Heller, Nano Letters 7, 3377 (2007).
Oxidation-induced spin reorientation in Co adatoms and CoPd dimers on Ni/Cu(100)
NASA Astrophysics Data System (ADS)
Chen, K.; Beeck, T.; Fiedler, S.; Baev, I.; Wurth, W.; Martins, M.
2016-04-01
Ultrasmall magnetic clusters and adatoms are of strong current interest because of their possible use in future technological applications. Here, we demonstrate that the magnetic coupling between the adsorbates and the substrate can be significantly changed through oxidation. The magnetic properties of Co adatoms and CoPd dimers deposited on a remanently magnetized Ni/Cu(100) substrate have been investigated by x-ray absorption and x-ray magnetic circular dichroism spectroscopy at the Co L2 ,3 edges. Using spectral differences, pure and oxidized components are distinguished, and their respective magnetic moments are determined. The Co adatoms and the CoPd dimers are coupled ferromagnetically to the substrate, while their oxides, Co-O and CoPd-O, are coupled antiferromagnetically to the substrate. Along with the spin reorientation from the pure to the oxidized state, the magnetic moment of the adatom is highly reduced from Co to Co-O. In contrast, the magnetic moment of the dimer is of similar order for CoPd and CoPd-O.
Valence fluctuations and empty-state resonance for Fe adatom on a surface
NASA Astrophysics Data System (ADS)
Iskakov, S. N.; Mazurenko, V. V.; Valentyuk, M. V.; Lichtenstein, A. I.
2015-12-01
We report on the formation of the high-energy empty-state resonance in the electronic spectrum of the iron adatom on the Pt(111) surface. By using the combination of the first-principles methods and the finite-temperature exact diagonalization approach, we show that the resonance is the result of the valence fluctuations between atomic configurations of the impurity. Our theoretical finding is fully confirmed by the results of the scanning tunneling microscopy measurements [M. F. Crommie et al., Phys. Rev. B 48, 2851 (1993), 10.1103/PhysRevB.48.2851]. In contrast to the previous theoretical results obtained by using local spin density approximation, the paramagnetic state of the impurity in the experiment is naturally reproduced within our approach. This opens a way for interpretation of STM data collected earlier for metallic surface nanosystems with iron impurities.
Diffusion and growth of aluminum adatoms on magnesium clusters with hexahedral structure
NASA Astrophysics Data System (ADS)
Dai, Xiongying; Hu, Wangyu; Yang, Jianyu; Chen, Chuanpin
2015-02-01
The surface diffusion and growth of Al atoms on Mg clusters with hexahedral structure was investigated using molecular dynamics simulations. The diffusion pathways and the corresponding energy barriers were determined via the nudged elastic band method. Two diffusion paths from a (0001) facet to a neighboring (1 1 bar 01) facet and between two adjacent (1 1 bar 01) facets were considered. The energy barriers on the (1 1 bar 01) facets and between the two (1 1 bar 01) facets were remarkably increased. As such, the adatom's mobility became limited at low temperatures. The growth of small Al-Mg nanoclusters was modeled via the one-by-one atom deposition technique to form an anomalous core-shell structure. The Mg atoms with lower surface energy and larger atomic radius occupied the core and the Al atoms with higher surface energy and smaller atomic radius occupied the shell.
NASA Astrophysics Data System (ADS)
Bao, Zhi-qiang; Shi, Jun-jie; Zhang, Min
2013-05-01
The electronic structure and magnetic characteristics of Klein graphene nanoribbons (KGNRs), as observed by Suenaga and Koshino [K. Suenaga and M. Koshino, Nature 468, 1088 (2010)], are investigated using first-principles calculations. We find three new characteristics induced by the Klein boundary. First, the localized edge states in the KGNRs have a ferromagnetic coupling rather than the antiferromagnetic coupling of the zigzag graphene nanoribbons (ZGNRs). Lieb's theorem is no longer applicable in the KGNRs. Second, the marginal single carbon adatom of the ZGNRs can destroy the edge states nearby. The edge states can recover if the length of the zigzag chains is equal to or greater than five times that of the lattice constant. Finally, we show that the pentagon-heptagon edge can be induced from the Klein boundary.
Spin-sensitive shape asymmetry of adatoms on noncollinear magnetic substrates
NASA Astrophysics Data System (ADS)
Serrate, D.; Yoshida, Y.; Moro-Lagares, M.; Kubetzka, A.; Wiesendanger, R.
2016-03-01
The spin-resolved density of states of Co atoms on a noncollinear magnetic support displays a distinct shape contrast, which is superimposed on the regular height contrast in spin-polarized scanning tunneling microscopy. The apparent atom height follows the well-known cosine dependence on the angle formed by the tip and adatom local magnetization directions, whereas the shape contrast exhibits a sine dependence. We explain this effect in terms of a noncollinear spin density induced by the substrate, which in our case is the spin spiral of the Mn monolayer on W(110). The two independent contrast channels, apparent height and shape, are identified with the Co magnetization projections onto two orthogonal axes. As a result, all components of the overall atom magnetic moment vector can be determined with a single spin-sensitive tip in the absence of an external magnetic field. This result should be general for any atom deposited on noncollinear magnetic layers.
Control of the crystal structure of InAs nanowires by tuning contributions of adatom diffusion
NASA Astrophysics Data System (ADS)
Huang, Hui; Ren, Xiaomin; Ye, Xian; Guo, Jingwei; Wang, Qi; Zhang, Xia; Cai, Shiwei; Huang, Yongqing
2010-11-01
The dependence of crystal structure on contributions of adatom diffusion (ADD) and precursor direct impingement (DIM) was investigated for vapor-liquid-solid growth of InAs nanowires (NWs). The ADD contributions from the sidewalls and substrate surface can be changed by using GaAs NWs of different length as the basis for growing InAs NWs. We found that pure zinc-blende structure is favored when DIM contributions dominate. Moreover, without changing the NW diameter or growth parameters (such as temperature or V/III ratio), a transition from zinc-blende to wurtzite structure can be realized by increasing the ADD contributions. A nucleation model is proposed in which ADD and DIM contributions play different roles in determining the location and phase of the nucleus.
Naderi, Ebadollah; Nanavati, Sachin; Majumder, Chiranjib; Ghaisas, S. V.
2015-01-15
CdTe is one of the most promising semiconductor for thin-film based solar cells. Here we report a computational study of Cd and Te adatom diffusion on the CdTe (111) A-type (Cd terminated) and B-type (Te terminated) surfaces and their migration paths. The atomic and electronic structure calculations are performed under the DFT formalism and climbing Nudge Elastic Band (cNEB) method has been applied to evaluate the potential barrier of the Te and Cd diffusion. In general the minimum energy site on the surface is labeled as A{sub a} site. In case of Te and Cd on B-type surface, the sub-surface site (a site just below the top surface) is very close in energy to the A site. This is responsible for the subsurface accumulation of adatoms and therefore, expected to influence the defect formation during growth. The diffusion process of adatoms is considered from A{sub a} (occupied) to A{sub a} (empty) site at the nearest distance. We have explored three possible migration paths for the adatom diffusion. The adatom surface interaction is highly dependent on the type of the surface. Typically, Te interaction with both type (5.2 eV for A-type and 3.8 eV for B-type) is stronger than Cd interactions(2.4 eV for B-type and 0.39 eV for A-type). Cd interaction with the A-type surface is very weak. The distinct behavior of the A-type and B-type surfaces perceived in our study explain the need of maintaining the A-type surface during growth for smooth and stoichiometric growth.
NASA Astrophysics Data System (ADS)
Naderi, Ebadollah; Nanavati, Sachin; Majumder, Chiranjib; Ghaisas, S. V.
2015-01-01
CdTe is one of the most promising semiconductor for thin-film based solar cells. Here we report a computational study of Cd and Te adatom diffusion on the CdTe (111) A-type (Cd terminated) and B-type (Te terminated) surfaces and their migration paths. The atomic and electronic structure calculations are performed under the DFT formalism and climbing Nudge Elastic Band (cNEB) method has been applied to evaluate the potential barrier of the Te and Cd diffusion. In general the minimum energy site on the surface is labeled as Aa site. In case of Te and Cd on B-type surface, the sub-surface site (a site just below the top surface) is very close in energy to the A site. This is responsible for the subsurface accumulation of adatoms and therefore, expected to influence the defect formation during growth. The diffusion process of adatoms is considered from Aa (occupied) to Aa (empty) site at the nearest distance. We have explored three possible migration paths for the adatom diffusion. The adatom surface interaction is highly dependent on the type of the surface. Typically, Te interaction with both type (5.2 eV for A-type and 3.8 eV for B-type) is stronger than Cd interactions(2.4 eV for B-type and 0.39 eV for A-type). Cd interaction with the A-type surface is very weak. The distinct behavior of the A-type and B-type surfaces perceived in our study explain the need of maintaining the A-type surface during growth for smooth and stoichiometric growth.
Ishida, H.; Terakura, K. )
1989-12-15
The electronic structure of potassium adatoms on the Si(001)-(2{times}1) surface is studied by first-principles calculations within the local-density-functional theory for a wide range of the K coverage ({Theta}) including low {Theta} values with negligibly small direct interactions among adatoms. The symmetric dimer model is assumed for the substrate Si which is modeled by a ten-layer slab. As possible adsorption sites for K, a raised site on the Si dimer chain and/or a valley site between two dimer chains are considered. The calculations are performed for {Theta} ranging from 1/6 to 1 in units of Si monolayers including the Levine model ({Theta}=(1/2)) and also recently proposed double-layer model ({Theta}=1). No free-electron-like surface band characteristic of the K 4{ital s} state appears in the Si gap even for higher {Theta}. However, the two gap states originating from the Si dangling bonds in the limit of {Theta}{r arrow}0 shift to higher binding energies by {similar to}0.5 eV with increasing {Theta} due to the kinetic energy lowering caused by the delocalization of their wave functions toward the overlayer. This is interpreted as a result of the Si-K hybridization which leads to the polarized covalent Si-K bond. The adatom region is essentially neutral even for lower {Theta} if the charge density is averaged in a K sphere, which implies that the adatom-induced dipole moment to reduce the work function shold be attributed to the adatom polarization due to the Si-K orbital mixing rather than the conventional {Theta}-dependent charge transfer.
Flaherty, L.M.
1989-01-01
This book contains papers presented at a symposium of the American Society for Testing and Materials. The topics covered include: The effect of elastomers on the efficiency of oil spill dispersants; planning for dispersant use; field experience with dispersants for oil spills on land; and measurements on natural dispersion.
NASA Astrophysics Data System (ADS)
Chan, Kevin T.; Lee, Hoonkyung; Cohen, Marvin L.
2011-10-01
Graphene provides many advantages for controlling the electronic structure of adatoms and other adsorbates via gating. Using the projected density of states and charge density obtained from first-principles density-functional periodic supercell calculations, we investigate the possibility of performing “alchemy” of adatoms on graphene, i.e., transforming the electronic structure of one species of adatom into that of another species by application of a gate voltage. Gating is modeled as a change in the number of electrons in the unit cell, with the inclusion of a compensating uniform background charge. Within this model and the generalized gradient approximation to the exchange-correlation functional, we find that such transformations are possible for K, Ca, and several transition-metal adatoms. Gate control of the occupation of the p states of In on graphene is also investigated. The validity of the supercell approximation with uniform compensating charge and the model for exchange and correlation is also discussed.
NASA Astrophysics Data System (ADS)
Longo, R. C.; Carrete, J.; Gallego, L. J.
2011-06-01
We performed extensive density-functional calculations of the structural, electronic, and magnetic properties of systems comprising one or two adatoms of Fe, Co, Ni, Ru, Rh, Pd, or Pt adsorbed on a hydrogen-passivated zigzag graphene nanoribbon (GNR). In all cases, the most stable structure featured the adatom(s) at positions near one of the edges of the GNR. However, whereas in the most stable structures of the single-adatom systems Ni/GNR, Ru/GNR, Rh/GNR, and Pd/GNR the adatom was located above a bay of the zigzag edge, Fe/GNR and Co/GNR were found to be most stable when the adatoms were at a first-row hole site, while the two configurations were nearly equienergetic for Pt/GNR. Similarly, whereas the most stable structures of the two-adatom systems Ni2/GNR, Ru2/GNR, Rh2/GNR, and Pd2/GNR had the adatoms above two neighboring edge bays, Co2/GNR and Pt2/GNR were most stable with the adatoms stacked in a double-decker configuration above a single edge bay, and Fe2/GNR with the adatoms stacked at a single first-row hole site. Adatom adsorption involved strong hybridization between the metal d states and the GNR states, and adsorption at sites near a GNR edge generally reduced the average magnetic moment of carbon atoms at that edge to near zero, though in some cases—notably two Co2/GNR configurations—it led to the GNR edges having non-negligible magnetic moments of the same sign even though at the start of the optimization the metal atoms were nonmagnetic and the GNR edges had opposite signs (the preferred configuration of the pristine GNR). The electronic character of GNRs with adsorbed transition metal atoms or dimers depended on the species and concentration of the adsorbate and on the adsorption site(s), different stable or near-stable systems exhibiting semiconducting, zero-gap semiconducting, metallic, or half-metallic behavior.
Hammond, Karl D.; Wirth, Brian D.
2014-10-14
We present atomistic simulations that show the effect of surface orientation on helium depth distributions and surface feature formation as a result of low-energy helium plasma exposure. We find a pronounced effect of surface orientation on the initial depth of implanted helium ions, as well as a difference in reflection and helium retention across different surface orientations. Our results indicate that single helium interstitials are sufficient to induce the formation of adatom/substitutional helium pairs under certain highly corrugated tungsten surfaces, such as (1 1 1)-orientations, leading to the formation of a relatively concentrated layer of immobile helium immediately below the surface. The energies involved for helium-induced adatom formation on (1 1 1) and (2 1 1) surfaces are exoergic for even a single adatom very close to the surface, while (0 0 1) and (0 1 1) surfaces require two or even three helium atoms in a cluster before a substitutional helium cluster and adatom will form with reasonable probability. This phenomenon results in much higher initial helium retention during helium plasma exposure to (1 1 1) and (2 1 1) tungsten surfaces than is observed for (0 0 1) or (0 1 1) surfaces and is much higher than can be attributed to differences in the initial depth distributions alone. The layer thus formed may serve as nucleation sites for further bubble formation and growth or as a source of material embrittlement or fatigue, which may have implications for the formation of tungsten “fuzz” in plasma-facing divertors for magnetic-confinement nuclear fusion reactors and/or the lifetime of such divertors.
NASA Astrophysics Data System (ADS)
Yang, Jianyu; Hu, Wangyu; Wu, Yurong; Dai, Xiongying
2012-06-01
The structure of nickel (Ni), iron (Fe), and magnesium (Mg) adatoms on the aluminum (Al) truncated octahedron is studied using molecular dynamics and the analytic embedded atom method. First, the energy barriers of several typical diffusion processes of Ni, Fe, and Mg adatoms on the Al truncated octahedral cluster were calculated using the nudged elastic band method. The calculated energy barriers were found to be related to the surface energy and atomic radius of the adatom and substrate atom. The result shows that the incorporation of Ni and Fe atoms into Al core easily occurs, and the Mg atom should segregate at the surface of the Al cluster. Thus, the growth of Ni, Fe and Mg on the Al truncated octahedron with 1289 atoms was simulated at several temperatures. In the Ni-Al and Fe-Al cases, the core-shell structure was not obtained. For the Mg-Al system, a good Mg shell on the Al core was found at lower temperatures, and an almost perfect truncated octahedron with more Al shells emerged with an increase in temperature.
NASA Astrophysics Data System (ADS)
Schweflinghaus, Benedikt; dos Santos Dias, Manuel; Lounis, Samir
2016-01-01
Spin excitations in atomic-scale nanostructures have been investigated with inelastic scanning tunneling spectroscopy, sometimes with conflicting results. In this work, we present a theoretical viewpoint on a recent experimental controversy regarding the spin excitations of Co adatoms on Pt(111). While one group [Balashov et al., Phys. Rev. Lett. 102, 257203 (2009), 10.1103/PhysRevLett.102.257203] claims to have detected them, another group reported their observation only after the hydrogenation of the Co adatom [Dubout et al., Phys. Rev. Lett. 114, 106807 (2015), 10.1103/PhysRevLett.114.106807]. Utilizing time-dependent density functional theory in combination with many-body perturbation theory, we demonstrate that, although inelastic spin excitations are possible for Cr, Mn, Fe, and Co adatoms, their efficiency differs. While the excitation signature is less pronounced for Mn and Co adatoms, it is larger for Cr and Fe adatoms. We find that the tunneling matrix elements or the tunneling cross-section related to the nature and symmetry of the relevant electronic states are more favorable for triggering the spin excitations in Fe than in Co. An enhancement of the tunneling and of the inelastic spectra is possible by attaching hydrogen to the adatom at the appropriate position.
Surface-state Mediated Interactions: Analytic and Numerical Results for 3 Adatoms
NASA Astrophysics Data System (ADS)
Hyldgaard, Per; Einstein, T. L.
2002-03-01
When mediated by an isotropic Shockley surface-state band (e.g. on noble-metal (111) surfaces), indirect oscillatory electronic interactions between adsorbed atoms(TLE, in Handbook of Surf. Sci.) 1, ed. W. N. Unertl (Elsevier, 1996). are both strong and (in contrast to bulk-mediated interactions) slowly decaying with separation. Moreover, their simple analytical form(P. Hyldgaard and M. Persson, J. Phys.: Cond. Matt. 12), L13 (2000). has been observed experimentally.(J. Repp et al., PRL 85), 2981 (2000); K. Knorr et al., preprint. The s-wave phase shift needed for analysis is obtained from STM images of standing-wave patterns. The interaction of three adsorbed atoms is the sum of the 3 such pair energies plus a trio contribution from electrons traversing the perimeter, d, of the three-adatom cluster.^2,(T. L. Einstein, Surf. Sci. 84), L497 (1979). This trio contribution has a slightly weaker amplitude than the pair energy and a slightly faster asymptotic envelope decay, d-5/2. It also has a different but well-defined d-dependent oscillation period. The asymptotic description is compared with exact model calculations. It should be observable experimentally. http://www2.physics.umd.edu/ einstein/
Evans, J. W.; Bartelt, M. C.
2001-06-15
We consider the irreversible nucleation and growth of two-dimensional islands during submonolayer deposition in the regime of large island sizes. A quasihydrodynamic analysis of rate equations for island densities yields an ordinary differential equation (ODE) for the scaling function describing the island size distribution. This ODE involves the scaling function for the dependence on island size of {open_quotes}capture numbers{close_quotes} describing the aggregation of diffusing adatoms. The latter is determined via a quasihydrodynamic analysis of rate equations for the areas of {open_quotes}capture zones{close_quotes} surrounding islands. Alternatively, a more complicated analysis yields a partial differential equation (PDE) for the scaling function describing the joint probability distribution for island sizes and capture zone areas. Then, applying a moment analysis to this PDE, we obtain refined versions of the above ODE{close_quote}s, together with a third equation for the variance of the cell area distribution (for islands of a given size). The key nontrivial input to the above equations is a detailed characterization of nucleation. We analyze these equations for a general formulation of nucleation, as well as for an idealized picture considered previously, wherein nucleated islands have capture zones lying completely within those of existing islands.
Neutral currents probed by non-local transport in graphene with 5 d metal adatoms
NASA Astrophysics Data System (ADS)
Wang, Yilin; Cai, Xinghan; Xiao, Shudong; Bao, Wenzhong; Reutt-Robey, Janice; Fuhrer, Michael
Adsorption of adatoms on graphene has been theoretically proposed as an effective means to enhance spin-orbit coupling in graphene. Here we use the non-local measurement geometry to detect neutral currents (spin, valley, energy) through their Hall and inverse Hall effects. Single-layer graphene devices are probed in-situ in ultra-high vacuum while depositing 5 d heavy metal atoms (Ir, Au) at a temperature of 7 K. Surprisingly, we detect a non-local signal in pristine devices as well as metal-atom modified devices, with a consistent dependence of the signal on length and gate voltage for several devices. Changes in the non-local signal upon deposition of 5 d metal atoms appear governed by charge carrier mobility (reduced with increasing metal atom concentration) and are difficult to understand with spin Hall/inverse spin Hall effects alone due to increased spin-orbit coupling in graphene. We will discuss other possible origins of the non-local signal. This work was supported by the U.S. ONR MURI. MSF was supported by an ARC Laureate Fellowship.
Mader, Julia K.; Birngruber, Thomas; Korsatko, Stefan; Deller, Sigrid; Köhler, Gerd; Boysen, Susanne; Augustin, Thomas; Mautner, Selma I.; Sinner, Frank; Pieber, Thomas R.
2013-01-01
OBJECTIVE We investigated the impact of two different injection strategies on the pharmacokinetics and pharmacodynamics of insulin aspart in vivo in an open-label, two-period crossover study and verified changes in the surface-to-volume ratio ex vivo. RESEARCH DESIGN AND METHODS Before the clinical trial, insulin aspart was injected ex vivo into explanted human abdominal skin flaps. The surface-to-volume ratio of the subcutaneous insulin depot was assessed by microfocus computed tomography that compared 1 bolus of 18 IU with 9 dispersed boluses of 2 IU. These two injection strategies were then tested in vivo, in 12 C-peptide–negative type 1 diabetic patients in a euglycemic glucose clamp (glucose target 5.5 ± 1.1 mmol/L) for 8 h after the first insulin administration. RESULTS The ex vivo experiment showed a 1.8-fold higher mean surface-to-volume ratio for the dispersed injection strategy. The maximum glucose infusion rates (GIR) were similar for the two strategies (10 ± 4 vs. 9 ± 4; P = 0.5); however, times to reach maximum GIR and 50% and 10% of the maximum GIR were significantly reduced by using the 9 × 2 IU strategy (68 ± 33 vs. 127 ± 93 min; P = 0.01; 38 ± 9 vs. 49 ± 16 min; P < 0.01; 23 ± 6 vs. 30 ± 10 min; P < 0.05). For 9 × 2 IU, the area under the GIR curve was greater during the first 60 min (219 ± 89 vs. 137 ± 75; P < 0.01) and halved until maximum GIR (242 ± 183 vs. 501 ± 396; P < 0.01); however, it was similar across the whole study period (1,361 ± 469 vs. 1,565 ± 527; P = 0.08). CONCLUSIONS A dispersed insulin injection strategy enhanced the effect of a fast-acting insulin analog. The increased surface-to-volume ratio of the subcutaneous insulin depot can facilitate insulin absorption into the vascular system. PMID:23193211
Modelisation de la diffusion sur les surfaces metalliques: De l'adatome aux processus de croissance
NASA Astrophysics Data System (ADS)
Boisvert, Ghyslain
Cette these est consacree a l'etude des processus de diffusion en surface dans le but ultime de comprendre, et de modeliser, la croissance d'une couche mince. L'importance de bien mai triser la croissance est primordiale compte tenu de son role dans la miniaturisation des circuits electroniques. Nous etudions ici les surface des metaux nobles et de ceux de la fin de la serie de transition. Dans un premier temps, nous nous interessons a la diffusion d'un simple adatome sur une surface metallique. Nous avons, entre autres, mis en evidence l'apparition d'une correlation entre evenements successifs lorsque la temperature est comparable a la barriere de diffusion, i.e., la diffusion ne peut pas etre associee a une marche aleatoire. Nous proposons un modele phenomenologique simple qui reproduit bien les resultats des simulations. Ces calculs nous ont aussi permis de montrer que la diffusion obeit a la loi de Meyer-Neldel. Cette loi stipule que, pour un processus active, le prefacteur augmente exponentiellement avec la barriere. En plus, ce travail permet de clarifier l'origine physique de cette loi. En comparant les resultats dynamiques aux resultats statiques, on se rend compte que la barriere extraite des calculs dynamiques est essentiellement la meme que celle obtenue par une approche statique, beaucoup plus simple. On peut donc obtenir cette barriere a l'aide de methodes plus precises, i.e., ab initio, comme la theorie de la fonctionnelle de la densite, qui sont aussi malheureusement beaucoup plus lourdes. C'est ce que nous avons fait pour plusieurs systemes metalliques. Nos resultats avec cette derniere approche se comparent tres bien aux resultats experimentaux. Nous nous sommes attardes plus longuement a la surface (111) du platine. Cette surface regorge de particularites interessantes, comme la forme d'equilibre non-hexagonale des i lots et deux sites d'adsorption differents pour l'adatome. De plus, des calculs ab initio precedents n'ont pas reussi a confirmer la
Relating adatom emission to improved durability of Pt-Pd diesel oxidation catalysts
Johns, Tyne Richele; Goeke, Ronald S.; Ashbacher, Valerie; Thune, Peter C.; Niemantsverdriet, J. W.; Kiefer, Boris; Kim, Chang H.; Balogh, Michael P.; Datye, Abhaya K.
2015-06-05
Sintering of nanoparticles is an important contributor to loss of activity in heterogeneous catalysts, such as those used for controlling harmful emissions from automobiles. But mechanistic details, such as the rates of atom emission or the nature of the mobile species, remain poorly understood. Herein we report a novel approach that allows direct measurement of atom emission from nanoparticles. We use model catalyst samples and a novel reactor that allows the same region of the sample to be observed after short-term heat treatments (seconds) under conditions relevant to diesel oxidation catalysts (DOCs). Monometallic Pd is very stable and does not sinter when heated in air (T ≤ 800 °C). Pt sinters readily in air, and at high temperatures (≥800 °C) mobile Pt species emitted to the vapor phase cause the formation of large, faceted particles. In Pt–Pd nanoparticles, Pd slows the rate of emission of atoms to the vapor phase due to the formation of an alloy. However, the role of Pd in Pt DOCs in air is quite complex: at low temperatures, Pt enhances the rate of Pd sintering (which otherwise would be stable as an oxide), while at higher temperature Pd helps to slow the rate of Pt sintering. DFT calculations show that the barrier for atom emission to the vapor phase is much greater than the barrier for emitting atoms to the support. Thus, vapor-phase transport becomes significant only at high temperatures while diffusion of adatoms on the support dominates at lower temperatures.
Relating adatom emission to improved durability of Pt-Pd diesel oxidation catalysts
Johns, Tyne Richele; Goeke, Ronald S.; Ashbacher, Valerie; Thune, Peter C.; Niemantsverdriet, J. W.; Kiefer, Boris; Kim, Chang H.; Balogh, Michael P.; Datye, Abhaya K.
2015-06-05
Sintering of nanoparticles is an important contributor to loss of activity in heterogeneous catalysts, such as those used for controlling harmful emissions from automobiles. But mechanistic details, such as the rates of atom emission or the nature of the mobile species, remain poorly understood. Herein we report a novel approach that allows direct measurement of atom emission from nanoparticles. We use model catalyst samples and a novel reactor that allows the same region of the sample to be observed after short-term heat treatments (seconds) under conditions relevant to diesel oxidation catalysts (DOCs). Monometallic Pd is very stable and does notmore » sinter when heated in air (T ≤ 800 °C). Pt sinters readily in air, and at high temperatures (≥800 °C) mobile Pt species emitted to the vapor phase cause the formation of large, faceted particles. In Pt–Pd nanoparticles, Pd slows the rate of emission of atoms to the vapor phase due to the formation of an alloy. However, the role of Pd in Pt DOCs in air is quite complex: at low temperatures, Pt enhances the rate of Pd sintering (which otherwise would be stable as an oxide), while at higher temperature Pd helps to slow the rate of Pt sintering. DFT calculations show that the barrier for atom emission to the vapor phase is much greater than the barrier for emitting atoms to the support. Thus, vapor-phase transport becomes significant only at high temperatures while diffusion of adatoms on the support dominates at lower temperatures.« less
Han, Yong; Evans, James W.
2015-10-27
Large-scale first-principles density functional theory calculations are performed to investigate the adsorption and diffusion of Ru adatoms on monolayer graphene (G) supported on Ru(0001). The G sheet exhibits a periodic moiré-cell superstructure due to lattice mismatch. Within a moiré cell, there are three distinct regions: fcc, hcp, and mound, in which the C6-ring center is above a fcc site, a hcp site, and a surface Ru atom of Ru(0001), respectively. The adsorption energy of a Ru adatom is evaluated at specific sites in these distinct regions. We find the strongest binding at an adsorption site above a C atom inmore » the fcc region, next strongest in the hcp region, then the fcc-hcp boundary (ridge) between these regions, and the weakest binding in the mound region. Behavior is similar to that observed from small-unit-cell calculations of Habenicht et al. [Top. Catal. 57, 69 (2014)], which differ from previous large-scale calculations. We determine the minimum-energy path for local diffusion near the center of the fcc region and obtain a local diffusion barrier of ~0.48 eV. We also estimate a significantly lower local diffusion barrier in the ridge region. These barriers and information on the adsorption energy variation facilitate development of a realistic model for the global potential energy surface for Ru adatoms. Furthermore, this in turn enables simulation studies elucidating diffusion-mediated directed-assembly of Ru nanoclusters during deposition of Ru on G/Ru(0001).« less
Han, Yong; Evans, James W.
2015-10-27
Large-scale first-principles density functional theory calculations are performed to investigate the adsorption and diffusion of Ru adatoms on monolayer graphene (G) supported on Ru(0001). The G sheet exhibits a periodic moiré-cell superstructure due to lattice mismatch. Within a moiré cell, there are three distinct regions: fcc, hcp, and mound, in which the C6-ring center is above a fcc site, a hcp site, and a surface Ru atom of Ru(0001), respectively. The adsorption energy of a Ru adatom is evaluated at specific sites in these distinct regions. We find the strongest binding at an adsorption site above a C atom in the fcc region, next strongest in the hcp region, then the fcc-hcp boundary (ridge) between these regions, and the weakest binding in the mound region. Behavior is similar to that observed from small-unit-cell calculations of Habenicht et al. [Top. Catal. 57, 69 (2014)], which differ from previous large-scale calculations. We determine the minimum-energy path for local diffusion near the center of the fcc region and obtain a local diffusion barrier of ~0.48 eV. We also estimate a significantly lower local diffusion barrier in the ridge region. These barriers and information on the adsorption energy variation facilitate development of a realistic model for the global potential energy surface for Ru adatoms. Furthermore, this in turn enables simulation studies elucidating diffusion-mediated directed-assembly of Ru nanoclusters during deposition of Ru on G/Ru(0001).
Han, Yong; Evans, James W.
2015-10-28
Large-scale first-principles density functional theory calculations are performed to investigate the adsorption and diffusion of Ru adatoms on monolayer graphene (G) supported on Ru(0001). The G sheet exhibits a periodic moiré-cell superstructure due to lattice mismatch. Within a moiré cell, there are three distinct regions: fcc, hcp, and mound, in which the C{sub 6}-ring center is above a fcc site, a hcp site, and a surface Ru atom of Ru(0001), respectively. The adsorption energy of a Ru adatom is evaluated at specific sites in these distinct regions. We find the strongest binding at an adsorption site above a C atom in the fcc region, next strongest in the hcp region, then the fcc-hcp boundary (ridge) between these regions, and the weakest binding in the mound region. Behavior is similar to that observed from small-unit-cell calculations of Habenicht et al. [Top. Catal. 57, 69 (2014)], which differ from previous large-scale calculations. We determine the minimum-energy path for local diffusion near the center of the fcc region and obtain a local diffusion barrier of ∼0.48 eV. We also estimate a significantly lower local diffusion barrier in the ridge region. These barriers and information on the adsorption energy variation facilitate development of a realistic model for the global potential energy surface for Ru adatoms. This in turn enables simulation studies elucidating diffusion-mediated directed-assembly of Ru nanoclusters during deposition of Ru on G/Ru(0001)
NASA Astrophysics Data System (ADS)
Zhang, Wei; Gan, Jie; Li, Qian; Gao, Kun; Sun, Jian; Xu, Ning; Ying, Zhifeng; Wu, Jiada
2011-06-01
The self-diffusion dynamics of Cu adatoms on Cu(1 0 0) surface has been studied based on the calculation of the energy barriers for various hopping events using lattice-gas based approach and a modified model. To simplify the description of the interactions and the calculation of the energy barrier, a three-tier hierarchy of description of atomic configurations was conceived in which the active adatom and its nearest atoms were chosen to constitute basic configuration and taken as a whole to study many-body interactions of the atoms in various atomic configurations, whereas the impacts of the next nearest atoms on the diffusion of the active adatom were considered as multi-site interactions. Besides the simple hopping of single adatoms, the movements of dimers and trimers as the results of multiple hopping events have also been examined. Taking into account the hopping events of all adatoms, the stability of atomic configurations has been examined and the evolution of atomic configurations has also been analyzed.
NASA Astrophysics Data System (ADS)
Jeong, Hojin; Yeom, Han Woong; Jeong, Sukmin
2008-06-01
Using a first-principles calculation method, we study the changes in the atomic and electronic structures of the Si(111)3×3-Ag surface (hereafter 3-Ag ) via doping of extra Ag adatoms. We present a structural model for the adatom-induced 21×21 superstructure (21-Ag) , which has three Ag adatoms immersed into the substrate Ag layer within a unit cell. The present structural model reproduces well the measured scanning-tunneling-microscopy images as well as the electronic band structure measured by angle-resolved photoelectron spectroscopy. We find out that the complex band structure seen on the 21-Ag phase basically arises from the band folding of the original surface bands of 3-Ag . The extra Ag adatoms doped on 3-Ag modify only the band alignment without any additional adatom-induced surface state. The almost unoccupied two-dimensional free-electron-like band, generally called S1 , at pristine 3-Ag is gradually filled and shifted downward with an increase in the dopant coverage. As this shifted S1 band crosses other surface bands, it loses its free-electron nature.
Misfit dislocations and adatom domain competitions in Cu/Ni (1 1¯ 1¯) heteroepitaxial growth
NASA Astrophysics Data System (ADS)
Zhou, Naigen; Gao, Huajian; Zhou, Lang
2009-04-01
Three-dimensional molecular dynamics simulations of Cu/Ni (1 1bar 1bar) heteroepitaxy were carried out based on the Sutton-Chen EAM potential. It was found that the heteroepitaxial growth leads to the nucleation and competitive growth of FCC and HCP domains in the surface adatom monolayer, leading to a network of misfit dislocations along the domain boundaries. Analyses on surface diffusion energy barriers and energy differences between FCC and HCP domains provide explanations why such domain competition mechanisms and the associated misfit dislocations are expected to play a prevalent role in heteroepitaxial growth.
NASA Astrophysics Data System (ADS)
Hammer, Daniel X.; Noojin, Gary D.; Thomas, Robert J.; Stolarski, David J.; Rockwell, Benjamin A.; Welch, Ashley J.
1999-06-01
Spectrally resolved white-light interferometry (SRWLI) was used to measure the wavelength dependence of refractive index (i.e., dispersion) for various ocular components. The accuracy of the technique was assessed by measurement of fused silica and water, the refractive indices of which have been measured at several different wavelengths. The dispersion of bovine and rabbit aqueous and vitreous humor was measured from 400 to 1100 nm. Also, the dispersion was measured from 400 to 700 nm for aqueous and vitreous humor extracted from goat and rhesus monkey eyes. For the humors, the dispersion did not deviate significantly from water. In an additional experiment, the dispersion of aqueous and vitreous humor that had aged up to a month was compared to freshly harvested material. No difference was found between the fresh and aged media. An unsuccessful attempt was also made to use the technique for dispersion measurement of bovine cornea and lens. Future refinement may allow measurement of the dispersion of cornea and lens across the entire visible and near-infrared wavelength band. The principles of white- light interferometry including image analysis, measurement accuracy, and limitations of the technique, are discussed. In addition, alternate techniques and previous measurements of ocular dispersion are reviewed.
Interaction of cesium adatoms with free-standing graphene and graphene-veiled SiO_{2} surfaces
Weck, Philippe F.; Kim, Eunja; Biedermann, Grant W.
2015-04-21
In this study, the interaction of Cs adatoms with mono- or bi-layered graphene (MLG and BLG), either free-standing or on a SiO_{2} substrate, was investigated using density functional theory. The most stable adsorption sites for Cs are found to be hollow sites on both graphene sheets and graphene-veiled SiO_{2}(0001). In addition, larger dipole moments are created when a MLG-veiled SiO_{2}(0001) substrate is used for adsorption of Cs atoms compared to the adsorption on free-standing MLG, due to charge transfer occurring between the MLG and the SiO_{2} substrate. For the adsorption of Cs on BLG-veiled SiO_{2}(0001) substrate, these differences are smoothed out and the binding energies corresponding to different sites are nearly degenerate; smaller dipole moments created by the Cs adatoms on BLG compared to MLG are also predicted.
Interaction of cesium adatoms with free-standing graphene and graphene-veiled SiO2 surfaces
Weck, Philippe F.; Kim, Eunja; Biedermann, Grant W.
2015-04-21
In this study, the interaction of Cs adatoms with mono- or bi-layered graphene (MLG and BLG), either free-standing or on a SiO2 substrate, was investigated using density functional theory. The most stable adsorption sites for Cs are found to be hollow sites on both graphene sheets and graphene-veiled SiO2(0001). In addition, larger dipole moments are created when a MLG-veiled SiO2(0001) substrate is used for adsorption of Cs atoms compared to the adsorption on free-standing MLG, due to charge transfer occurring between the MLG and the SiO2 substrate. For the adsorption of Cs on BLG-veiled SiO2(0001) substrate, these differences are smoothedmore » out and the binding energies corresponding to different sites are nearly degenerate; smaller dipole moments created by the Cs adatoms on BLG compared to MLG are also predicted.« less
Chen, Yu; Nie, Shaoping; Gao, Hai; Sun, Tao; Liu, Xiaoqiu; Xing, Yanhui; Chen, Wen; Zhang, Zhenpeng; Gao, Yonghong; Wang, Jie; Xing, Yanwei; Shang, Hongcai
2013-01-01
Objective. To evaluate the beneficial and adverse effects of Wenxin Keli (WXKL), alone or combined with Western medicine, on P-wave dispersion (Pd) and maintenance of sinus rhythm for the treatment of paroxysmal atrial fibrillation (PAF). Methods. Seven major electronic databases were searched to retrieve randomized controlled trials (RCTs) designed to evaluate the clinical effectiveness of WXKL, alone or combined with Western medicine, for PAF, with Pd or maintenance rate of sinus rhythm as the main outcome measure. The methodological quality of the included studies was assessed using criteria from the Cochrane Handbook for Systematic Review of Interventions, version 5.1.0, and analysed using RevMan 5.1.0 software. Results. Fourteen RCTs of WXKL were included. The methodological quality of the trials was generally evaluated as low. The results of meta-analysis showed that WXKL, alone or combined with Western medicine, was more effective in Pd and the maintenance of sinus rhythm, compared with no medicine or Western medicine alone, in patients with PAF or PAF complicated by other diseases. Seven of the trials reported adverse events, indicating that the safety of WXKL is still uncertain. Conclusions. WXKL, alone or combined with Western medicine, appears to be more effective in improving Pd as well as maintenance of sinus rhythm in patients with PAF and its complications. PMID:24368925
Enhanced Magnetic Anisotropies of Single Transition-Metal Adatoms on a Defective MoS2 Monolayer
Cong, W. T.; Tang, Z.; Zhao, X. G.; Chu, J. H.
2015-01-01
Single magnetic atoms absorbed on an atomically thin layer represent the ultimate limit of bit miniaturization for data storage. To approach the limit, a critical step is to find an appropriate material system with high chemical stability and large magnetic anisotropic energy. Here, on the basis of first-principles calculations and the spin-orbit coupling theory, it is elucidated that the transition-metal Mn and Fe atoms absorbed on disulfur vacancies of MoS2 monolayers are very promising candidates. It is analysed that these absorption systems are of not only high chemical stabilities but also much enhanced magnetic anisotropies and particularly the easy magnetization axis is changed from the in-plane one for Mn to the out-of-plane one for Fe by a symmetry-lowering Jahn-Teller distortion. The results point out a promising direction to achieve the ultimate goal of single adatomic magnets with utilizing the defective atomically thin layers. PMID:25797135
NASA Astrophysics Data System (ADS)
Shields, Ashley E.; Santos-Carballal, David; de Leeuw, Nora H.
2016-05-01
Thorium dioxide is of significant research interest for its use as a nuclear fuel, particularly as part of mixed oxide fuels. We present the results of a density functional theory (DFT) study of uranium-substituted thorium dioxide, where we found that increasing levels of uranium substitution increases the covalent nature of the bonding in the bulk ThO2 crystal. Three low Miller index surfaces have been simulated and we propose the Wulff morphology for a ThO2 particle and STM images for the (100), (110), and (111) surfaces studied in this work. We have also calculated the adsorption of a uranium atom and the U adatom is found to absorb strongly on all three surfaces, with particular preference for the less stable (100) and (110) surfaces, thus providing a route to the incorporation of uranium into a growing thoria particle.
Dean M. P.; Howard, C.A.; Withers, F.
2011-12-19
Graphene phonons are measured as a function of electron doping via the addition of potassium adatoms. In the low doping regime, the in-plane carbon G peak hardens and narrows with increasing doping, analogous to the trend seen in graphene doped via the field effect. At high dopings, beyond those accessible by the field effect, the G peak strongly softens and broadens. This is interpreted as a dynamic, nonadiabatic renormalization of the phonon self-energy. At dopings between the light and heavily doped regimes, we find a robust inhomogeneous phase where the potassium coverage is segregated into regions of high and low density. The phonon energies, linewidths, and tunability are notably very similar for one- to four-layer potassium-doped graphene, but significantly different to bulk potassium-doped graphite.
ERIC Educational Resources Information Center
Budiansky, Stephen
1980-01-01
This article discusses the need for more accurate and complete input data and field verification of the various models of air pollutant dispension. Consideration should be given to changing the form of air quality standards based on enhanced dispersion modeling techniques. (Author/RE)
NASA Technical Reports Server (NTRS)
Frost, W.; Christensen, L. S.; Collins, F. G.; Camp, D. W.
1980-01-01
A study of economically viable techniques for dispersing warm fog at commercial airports is presented. Five fog dispersion techniques are examined: evaporation suppression, downwash, mixing, seeding with hygroscopic material, thermal techniques, and charged particle techniques. Thermal techniques, although effective, were found to be too expensive for routine airport operations, and detrimental to the environment. Seeding or helicopter downwash are practical for small-scale or temporary fog clearing, but are probably not useful for airport operations on a routine basis. Considerable disagreement exists on the capability of charged particle techniques, which stems from the fact that different assumptions and parameter values are used in the analytical models. Recommendations resulting from the review of this technique are listed, and include: experimental measurements of the parameters in question; a study to ascertain possible safety hazards, such as increased electrical activity or fuel ignition during refueling operations which could render charged particle techniques impractical; and a study of a single charged particle generator.
NASA Astrophysics Data System (ADS)
Xie, Yi-Qun; Liu, Qing-Wei; Zhang, Peng; Gan, Fu-Xi; Zhuang, Jun
2008-05-01
Using molecular statistics simulations based on the embedded atom method potential, we investigate the reliability of the lateral manipulation of single Pt adatom on Pt(111) surface with a single-atom tip for different tip heights (tip-surface distance) and tip orientations. In the higher tip-height range, tip orientation has little influence on the reliability of the manipulation, and there is an optimal manipulation reliability in this range. In the lower tip-height range the reliability is sensitive to the tip orientation, suggesting that we can obtain a better manipulation reliability with a proper tip orientation. These results can also be extended to the lateral manipulation of Pd adatom on Pd(111) surface.
NASA Astrophysics Data System (ADS)
Naderi, Ebadollah; Nanavati, Sachin P.; Majumder, Chiranjib; Ghaisas, S. V.
2014-03-01
In the present work we have calculated using density functional theory (DFT), diffusion barrier potentials on both the CdTe (111) surfaces, Cd terminated (A-type) & Te terminated (B-type). We employ nudge elastic band method (NEB) for obtaining the barrier potentials. The barrier is computed for Cd and for Te adatoms on both A-type and B-type surfaces. We report two energetically favourable positions along the normal to the surface, one above and other below the surface. The one above the surface has binding energy slightly more the one below. According to the results of this work, binding energy (in all cases) for adatoms are reasonable and close to experimental data. The barrier potential for hopping adatoms (Cd and Te) on both the surfaces is less than 0.35 eV. Apart from these most probable sites, there are other at least two sites on both the types of surfaces which are meta stable. We have also computed barriers for hopping to and from these meta stable positions. The present results can shade light on the defect formation mechanism in CdTe thin films during growth. The authors would like to thank C-DAC for the computing time on its PARAM series of supercomputers and DST Govt. of India, for partial funding.
NASA Astrophysics Data System (ADS)
Kundin, J.; Hubert, J.; Emmerich, H.
2009-10-01
Here we extend a phase-field model for epitaxial step-flow growth originally derived by Liu and Metiu to capture the case of different adatom diffusivities at neighboring terraces as well as an arbitrary Ehrlich-Schwoebel (ES) barrier. Our extended model approach bridges the atomic to continuum scale in the sense that it takes into account atomic attachment kinetics in full detail and likewise allows to simulate long range transport processes above the surface efficiently. To verify the model we present a matched asymptotic analysis of the derived model equations, which shows that in a special limit the presented model can be related to the Burton-Cabrera-Frank (BCF) model with different kinds of attachment coefficients at either side of a step edge. We demonstrate the capability of our approach by presenting numerical simulations with an Ehrlich-Schwoebel (ES) barrier, which reproduce the well-known step meandering instability. Thereby we show how mathematical analysis helps to specify and validate a phase-field model and thus contributes to the further development of this modeling approach at the nano- to microscale.
Ag adatom and dimer motion on Cu(1 1 0)(1 × 2) missing row surface
NASA Astrophysics Data System (ADS)
Sbiaai, Khalid; Eddiai, Adil; Boughaleb, Yahia; Hajjaji, Abdelowahed; Mazroui, M.'hammed; Kara, Abdelkader
2013-11-01
The diffusion of Ag monomer and dimer on Cu(1 1 0)(1 × 2) missing row reconstructed surface is investigated by using the molecular dynamics simulation based on semi-empirical many-body potentials derived from the embedded atom method. In the case of monomer diffusion, both simple jump and long jump follow an Arrhenius law in a large temperature range (300-500 K) but with a small difference in activation energy. The activation barrier energy for simple jump is found to be (0.27 ± 0.02) eV with corresponding prefactor 5.9 ps-1. However, for double jump we found Ea2 = (0.33 ± 0.05) eV. While in the case of dimer, we found that the adatoms activity is notably reduced at low temperature (T < 400 K) and the diffusion via dissociation-reassociation process is more favoured than the other processes. This finding is in a good agreement with the energetic prediction. The presence of concerted jump and leapfrog process is very rare due to their high corresponding activation energy.
NASA Astrophysics Data System (ADS)
Cheng, Yu-Ting; Shan, Tzu-Ray; Devine, Bryce; Lee, Donghwa; Liang, Tao; Hinojosa, Beverly B.; Phillpot, Simon R.; Asthagiri, Aravind; Sinnott, Susan B.
2012-08-01
Cu/ZnO heterogeneous systems are used to catalyze the CO2 hydrogenation to methanol, but questions remain about the nature of the active site and the role of Cu-ZnO interactions in the catalyst performance. The way in which ZnO surfaces support Cu clusters and stabilize their active sites is a key factor for maintaining catalyst activity. Processes such as sintering, alloying and encapsulation may play an important role in the activity of the catalyst but are difficult to model directly with density functional theory (DFT). In this work, we report the development of charge-optimized many-body (COMB) potentials to model the Cu/ZnO system. This potential is then used in conjugation with the dimer method, which uses the first derivative of the potential energy and the initial state of the transition to find saddle points, to examine the migration barriers of Cu adatoms on Cu and ZnO surfaces. These findings are validated against the results of density functional theory (DFT) calculations and published experimental data.
Model Comparison for Abiotic versus Biotic Pollen Dispersal.
Foster, Erich L; Chan, David M; Dyer, Rodney J
2016-10-01
An agent-based model with a correlated random walk is used to explore pollination within a forest. For abiotic dispersal, say via the wind, we use a purely random walk where there is no correlation between consecutive steps and for biotic dispersal, say via insect, we use a moderate or highly correlated random walk. In particular, we examine the differences in a number of biological measurement between a purely random walk and a correlated random walk in terms of gene dispersal in low and high plant densities. PMID:27550704
NASA Astrophysics Data System (ADS)
Russel, W. B.; Saville, D. A.; Schowalter, W. R.
1992-03-01
The book covers the physical side of colloid science from the individual forces acting between submicron particles suspended in a liquid through the resulting equilibrium and dynamic properties. The relevant forces include Brownian motion, electrostatic repulsion, dispersion attraction, both attraction and repulsion due to soluble polymer, and viscous forces due to relative motion between the particles and the liquid. The balance among Brownian motion and the interparticle forces decides the questions of stability and phase behavior. Imposition of external fields produces complex effects, i.e. electrokinetic phenomena (electric field), sedimentation (gravitational field), diffusion (concentration/chemical potential gradient), and non-Newtonian rheology (shear field). The treatment aims to impart a sound, quantitative understanding based on fundamental theory and experiments with well-characterized model systems. This broad grasp of the fundamentals lends insight and helps to develop the intuitive sense needed to isolate essential features of technological problems and design critical experiments. Some exposure to fluid mechanics, statistical mechanics, and electricity and magnetism is assumed, but each subject is reintroduced in a self-contained manner.
NASA Astrophysics Data System (ADS)
Magkoev, T. T.; Christmann, K.; Lecante, P.; Moutinho, A. M. C.
2002-04-01
Adsorption of the first-row transition 3d metals (Ti-Cu) on the atomically clean Mo(110) surface in ultra-high-vacuum conditions has been studied by Auger electron spectroscopy and work function measurements (Anderson method). In this letter it is shown that adsorption behaviour of the metals under consideration systematically changes along the 3d series. The observed correlation between the systematic change of the dipole moments and the values of the charge transfer from adatom to substrate along the period leads us to the conclusion that the metal 3d orbitals play an important role in the formation of the chemisorption bond.
NASA Astrophysics Data System (ADS)
Cooper, Colin; Frieze, Alan
The aim of this article is to discuss some of the notions and applications of random walks on finite graphs, especially as they apply to random graphs. In this section we give some basic definitions, in Section 2 we review applications of random walks in computer science, and in Section 3 we focus on walks in random graphs.
Quasi-long range ordered hole-adatoms pairs on SrTiO3(110)-(4x1) surface
NASA Astrophysics Data System (ADS)
Guo, Jiandong; Li, Fengmiao; Wang, Zhiming; Meng, Sheng; Zhang, Zhiqiang
2012-02-01
The surface structure of transition metal oxides (TMOs) has been an important issue for chemistry and photocatalysis. We studied the surface of SrTiO3, which is a wide-gap semiconductor and has been believed useful for photo-induced water splitting. Specifically we focused on the (110) surface that bears intrinsic instability of reconstruction due to the surface polarity. The monophased (4x1)-reconstructed surface was obtained with the treatment of argon ion sputtering followed by annealing in ultra high vacuum. More interestingly, we observed a (4x10) quasi-long range ordered hole-adatom structure. The atomic configuration was identified by both experimentally adsorbing additional Sr atoms and density functional calculations. The ordering of the hole-adatom pairs was robust since its formation effectively released the stress on (4x1)-reconstructed SrTiO3(110) surface. Such a surface with ordered defects served as a good template for the guided growth of noble metal nanoclusters with controlled size and density.
NASA Astrophysics Data System (ADS)
Bełtowska-Brzezinska, M.; Łuczak, T.; Stelmach, J.; Holze, R.
2014-04-01
Kinetics and mechanism of formic acid (FA) oxidation on platinum and upd-lead ad-atoms modified platinum electrodes have been studied using unlabelled and deuterated compounds. Poisoning of the electrode surface by CO-like species was prevented by suppression of dissociative chemisorption of FA due to a fast competitive underpotential deposition of lead ad-atoms on the Pt surface from an acidic solution containing Pb2+ cations. Modification of the Pt electrode with upd lead induced a catalytic effect in the direct electrooxidation of physisorbed FA to CO2. With increasing degree of H/D substitution, the rate of this reaction decreased in the order: HCOOH > DCOOH ≥ HCOOD > DCOOD. HCOOH was oxidized 8.5-times faster on a Pt/Pb electrode than DCOOD. This primary kinetic isotope effect proves that the C-H- and O-H-bonds are simultaneously cleaved in the rate determining step. A secondary kinetic isotope effect was found in the dissociative chemisorption of FA in the hydrogen adsorption-desorption range on a bare Pt electrode after H/D exchange in the C-H bond, wherein the influence of deuterium substitution in the O-H group was negligibly small. Thus the C-H bond cleavage is accompanied by the C-OH and not the O-H bond split in the FA decomposition, producing CO-like species on the Pt surface sites.
Carro, P; Torrelles, X; Salvarezza, R C
2014-09-21
Self-assembled monolayers of thiols on Au(111) have attracted considerable interest from the theoretical and experimental points of view as model systems for understanding the organization of molecules on metallic surfaces, and also as key elements in nanoscience and nanotechnology. Today, there is strong theoretical and experimental evidence indicating that the surface chemistry of these monolayers at high coverage involves dithiolate-adatom (RS-Auad-SR) species, showing the existence of the (3 × 4) and c(4 × 2) lattices usually observed by scanning tunneling microscopy. However, concealing the existence of dithiolate-Au adatom species with the presence of the paradigmatic (√3 × √3)R30° lattice, which dominates the structure of long alkanethiols, still remains a challenge. Here, we propose a novel (3√3 × 3√3)R30° structural model containing RS-Auad-SR moieties based on DFT calculations which reconciles most of the experimental data observed for the (√3 × √3)R30° lattice. Our results provide a unified picture of the surface chemistry of the thiol-Au(111) system. PMID:25093279
Razafindratsima, Onja H; Dunham, Amy E
2015-01-01
Directed dispersal is defined as enhanced dispersal of seeds into suitable microhabitats, resulting in higher recruitment than if seeds were dispersed randomly. While this constitutes one of the main explanations for the adaptive value of frugivore-mediated seed dispersal, the generality of this advantage has received little study, particularly when multiple dispersers are involved. We used probability recruitment models of a long-lived rainforest tree in Madagascar to compare recruitment success under dispersal by multiple frugivores, no dispersal, and random dispersal. Models were parameterized using a three-year recruitment experiment and observational data of dispersal events by three frugivorous lemur species that commonly disperse its seeds. Frugivore-mediated seed dispersal was nonrandom with respect to canopy cover and increased modeled per-seed sapling recruitment fourfold compared to no dispersal. Seeds dispersed by one frugivore, Eulemur rubriventer, had higher modeled recruitment probability than seeds dispersed randomly. However, as a group, our models suggest that seeds dispersed by lemurs would have lower recruitment than if dispersal were random. Results demonstrate the importance of evaluating the contribution of multiple frugivores to plant recruitment for understanding plant population dynamics and the ecological and evolutionary significance of seed dispersal. PMID:26236886
NASA Astrophysics Data System (ADS)
Codling, Edward A.
2014-09-01
Over the past decade there has been a revolution in the development of new affordable sensing and tracking technology, and this has led to the deployment of a vast array of location sensors and data loggers for monitoring and recording animal movement [1,2]. This revolution has led to an enormous amount of animal movement data being collected and much of this is now freely available [3]. Alongside the technological revolution, by necessity there has also been a rapid development of new mathematical and statistical tools and techniques for analysing the enormous data sets collected [4-6]. Movement ecology has subsequently been recognised as an important research field in its own right [7,8]. Nevertheless, there are still many open problems remaining. In particular, Petrovskii et al. [9] highlight an important question about how the movement and dispersal of pest insects relates to their population abundance, dynamics and spatial spread. Such a question can be considered an example of "applied movement ecology". As well as serving as an important case study to develop and test movement analysis and spatial modelling techniques, there are obvious direct economic, societal, and conservation benefits to be had from better understanding of pest insect dispersal and subsequent population dynamics at different spatial and temporal scales. Outbreaks of pest insect species (such as Tipula paludosa, as discussed in [9]) are known to cause serious damage to crops. Outbreaks can occur at a range of spatial scales: from a small localised outbreak affecting part of a field, through to a regional outbreak or invasion of a pest species [10,11]. Many millions of dollars are lost globally every year because of lost or reduced crop yields caused directly by pest insect damage [10]. Hence it is important that we can develop better knowledge of pest insect movement and dispersal in order to properly implement integrated pest management (IPM) [11].
Physical models of polarization mode dispersion
Menyuk, C.R.; Wai, P.K.A.
1995-12-31
The effect of randomly varying birefringence on light propagation in optical fibers is studied theoretically in the parameter regime that will be used for long-distance communications. In this regime, the birefringence is large and varies very rapidly in comparison to the nonlinear and dispersive scale lengths. We determine the polarization mode dispersion, and we show that physically realistic models yield the same result for polarization mode dispersion as earlier heuristic models that were introduced by Poole. We also prove an ergodic theorem.
Dispersive transport across interfaces
NASA Astrophysics Data System (ADS)
Berkowitz, Brian; Adler, Pierre
2015-04-01
Experiments demonstrating asymmetrical dispersive transport of a conservative tracer across interfaces between different porous materials have recently been performed. Here, this phenomenon is studied numerically on the pore scale. The flow field is derived by solving the Stokes equation. The dispersive transport is simulated by a large number of particles undergoing random walks under the simultaneous action of convection and diffusion. Two main two-dimensional configurations are studied; each consists of two segments (called coarse and fine) with the same structure, porosity, and length along the main flow, but different characteristic solid/pore sizes. One structure consists of two channels containing cavities of different sizes, and the second of square "grains" of different sizes. At time t=0, a large number of particles is injected (as a pulse) around a given cross-section. The corresponding breakthrough curves (BTCs) are registered as functions of time at six different cross sections. Calculations are made twice; in the first case (CtoF), particles are injected in the coarse side and are transported towards the fine one; in the second one (FtoC), the opposite case is studied. These calculations are performed for various Péclet numbers (Pe). Comparison of the resulting BTCs shows features that are similar to experimental observations, but with qualitative and quantitative differences. The influences of the medium, of the injection and observation planes, and of Pe are detailed and discussed. A BTC for pulse injection can be characterized by its maximum M(t_M) and the time tM at which it occurs. The observed differences for channels bounded by cavities are very small. However for the granular structures, M(t_M) is always larger for FtoC than for CtoF ; tM depends on all the parameters, namely Pe, the size ratio between the large and small grains, the injection and the observation planes. The numerical results are systematically compared with solutions of one
Wave propagation on a random lattice
Sahlmann, Hanno
2010-09-15
Motivated by phenomenological questions in quantum gravity, we consider the propagation of a scalar field on a random lattice. We describe a procedure to calculate the dispersion relation for the field by taking a limit of a periodic lattice. We use this to calculate the lowest order coefficients of the dispersion relation for a specific one-dimensional model.
Effects of dispersal plasticity on population divergence and speciation.
Arendt, J D
2015-10-01
Phenotypic plasticity is thought to have a role in driving population establishment, local adaptation and speciation. However, dispersal plasticity has been underappreciated in this literature. Plasticity in the decision to disperse is taxonomically widespread and I provide examples for insects, molluscs, polychaetes, vertebrates and flowering plants. Theoretical work is limited but indicates an interaction between dispersal distance and plasticity in the decision to disperse. When dispersal is confined to adjacent patches, dispersal plasticity may enhance local adaptation over unconditional (non-plastic) dispersal. However, when dispersal distances are greater, plasticity in dispersal decisions strongly reduces the potential for local adaptation and population divergence. Upon dispersal, settlement may be random, biased but genetically determined, or biased but plastically determined. Theory shows that biased settlement of either type increases population divergence over random settlement. One model suggests that plasticity further enhances chances of speciation. However, there are many strategies for deciding on where to settle such as a best-of-N strategy, sequential sampling with a threshold for acceptance or matching with natal habitat. To date, these strategies do not seem to have been compared within a single model. Although we are just beginning to explore evolutionary effects of dispersal plasticity, it clearly has the potential to enhance as well as inhibit population divergence. Additional work should pay particular attention to dispersal distance and the strategy used to decide on where to settle. PMID:25806544
Jin, Hao; Dai, Ying; Huang, Bai-Biao
2016-01-01
Searching for novel photocatalysts is one of the most important topic in photocatalytic fields. In the present work, we propose a feasible approach to improve the photocatalytic activities of 2D bilayers through surface decoration, i.e. hydrogenation, halogenation, and hydroxylation. Our investigations demonstrate that after surface modification, the optical adsorption expands into the visible region, while a built-in electric field is induced due to the interlayer coupling, which can promote the charge separation for photogenerated electron-hole pairs. Our results show that the indirect-direct band gap transition of SiC, SnC, BN and GaN can be realised through adatom decoration. Furthermore, the surface-modified 2D bilayers have suitable VBM and CBM alignments with the oxidation and reduction potentials for water splitting, suggesting powerful potentials in energy and environmental applications. PMID:26983908
NASA Astrophysics Data System (ADS)
Jin, Hao; Dai, Ying; Huang, Bai-Biao
2016-03-01
Searching for novel photocatalysts is one of the most important topic in photocatalytic fields. In the present work, we propose a feasible approach to improve the photocatalytic activities of 2D bilayers through surface decoration, i.e. hydrogenation, halogenation, and hydroxylation. Our investigations demonstrate that after surface modification, the optical adsorption expands into the visible region, while a built-in electric field is induced due to the interlayer coupling, which can promote the charge separation for photogenerated electron-hole pairs. Our results show that the indirect-direct band gap transition of SiC, SnC, BN and GaN can be realised through adatom decoration. Furthermore, the surface-modified 2D bilayers have suitable VBM and CBM alignments with the oxidation and reduction potentials for water splitting, suggesting powerful potentials in energy and environmental applications.
DOE R&D Accomplishments Database
Salam, A.
1956-04-01
Lectures with mathematical analysis are given on Dispersion Theory and Causality and Dispersion Relations for Pion-nucleon Scattering. The appendix includes the S-matrix in terms of Heisenberg Operators. (F. S.)
Residential Preferences and Population Dispersal Migration Behavior.
ERIC Educational Resources Information Center
DeJong, Gordon F.
In order to test the hypothesis that size of place of residence and urban proximity preferences constitute factors in population dispersal migration behavior, a random sample of 777 Pennsylvania households plus a sample screened for moving probability (N=319) were surveyed via personal interviews in 1974. A follow-up survey on actual migration…
Dispersion y dinamica poblacional
Technology Transfer Automated Retrieval System (TEKTRAN)
Dispersal behavior of fruit flies is appetitive. Measures of dispersion involve two different parameter: the maximum distance and the standard distance. Standard distance is a parameter that describes the probalility of dispersion and is mathematically equivalent to the standard deviation around ...
Theory of dispersive microlenses
NASA Technical Reports Server (NTRS)
Herman, B.; Gal, George
1993-01-01
A dispersive microlens is a miniature optical element which simultaneously focuses and disperses light. Arrays of dispersive mircolenses have potential applications in multicolor focal planes. They have a 100 percent optical fill factor and can focus light down to detectors of diffraction spot size, freeing up areas on the focal plane for on-chip analog signal processing. Use of dispersive microlenses allows inband color separation within a pixel and perfect scene registration. A dual-color separation has the potential for temperature discrimination. We discuss the design of dispersive microlenses and present sample results for efficient designs.
Flores-Moreno, Habacuc; Thomson, Fiona J.; Warton, David I.; Moles, Angela T.
2013-01-01
We provide the first global test of the idea that introduced species have greater seed dispersal distances than do native species, using data for 51 introduced and 360 native species from the global literature. Counter to our expectations, there was no significant difference in mean or maximum dispersal distance between introduced and native species. Next, we asked whether differences in dispersal distance might have been obscured by differences in seed mass, plant height and dispersal syndrome, all traits that affect dispersal distance and which can differ between native and introduced species. When we included all three variables in the model, there was no clear difference in dispersal distance between introduced and native species. These results remained consistent when we performed analyses including a random effect for site. Analyses also showed that the lack of a significant difference in dispersal distance was not due to differences in biome, taxonomic composition, growth form, nitrogen fixation, our inclusion of non-invasive introduced species, or our exclusion of species with human-assisted dispersal. Thus, if introduced species do have higher spread rates, it seems likely that these are driven by differences in post-dispersal processes such as germination, seedling survival, and survival to reproduction. PMID:23818991
Surface dispersion in the Gulf of California
NASA Astrophysics Data System (ADS)
Zavala Sansón, L.
2015-09-01
Surface dispersion is measured in the Gulf of California by means of Argos drifters released along this semi-enclosed, elongated basin. First, basic one-particle statistics (Lagrangian scales, absolute dispersion and diffusion coefficients) are estimated along and across the Gulf. Absolute dispersion shows a nearly ballistic regime during the Lagrangian time scale (<2 days) in both directions (it grows as ∼t2, where t is time). During the subsequent 30 days, absolute dispersion enters a random-walk regime (∼t) along the Gulf, while being saturated across the basin due to the lateral boundaries. Secondly, the analysis is extended to two-particle statistics (relative dispersion between pairs of drifters and Finite Scale Lyapunov Exponents, FSLE). Relative dispersion is nearly exponential in both directions during the first few days, though evidence is not conclusive. During the subsequent 30 days, it grows as ∼t1.5 along the Gulf, while being saturated across the basin again. It is shown that relative dispersion along the Gulf is proportional to t̂3 , where t ̂ represents a shifted time that depends on the initial separation of the particles. This form of the Richardson regime is consistently measured for particles that are sufficiently separated (30 km or more). The Richardson regime is verified with the FSLE for particle separations ranging from 30 to 140 km, approximately. The obtained dispersion properties are discussed in terms of the main circulation features within the basin, such as mesoscale vortices that occupy the width of the Gulf. These structures might retain buoys during days or weeks, thus preventing or delaying further displacements and therefore affecting the particle dispersion. The vortices are also an important mechanism to translate particles across the Gulf, between the Peninsula and the continent, thus promoting the saturation of dispersion along this direction.
NASA Astrophysics Data System (ADS)
ajansen; kwhitefoot; panteltje1; edprochak; sudhakar, the
2014-07-01
In reply to the physicsworld.com news story “How to make a quantum random-number generator from a mobile phone” (16 May, http://ow.ly/xFiYc, see also p5), which describes a way of delivering random numbers by counting the number of photons that impinge on each of the individual pixels in the camera of a Nokia N9 smartphone.
NASA Astrophysics Data System (ADS)
Hrycik, Janelle M.; Chassé, Joël; Ruddick, Barry R.; Taggart, Christopher T.
2013-11-01
Early life-stage dispersal influences recruitment and is of significance in explaining the distribution and connectivity of marine species. Motivations for quantifying dispersal range from biodiversity conservation to the design of marine reserves and the mitigation of species invasions. Here we compare estimates of real particle dispersion in a coastal marine environment with similar estimates provided by hydrodynamic modelling. We do so by using a system of magnetically attractive particles (MAPs) and a magnetic-collector array that provides measures of Lagrangian dispersion based on the time-integration of MAPs dispersing through the array. MAPs released as a point source in a coastal marine location dispersed through the collector array over a 5-7 d period. A virtual release and observed (real-time) environmental conditions were used in a high-resolution three-dimensional hydrodynamic model to estimate the dispersal of virtual particles (VPs). The number of MAPs captured throughout the collector array and the number of VPs that passed through each corresponding model location were enumerated and compared. Although VP dispersal reflected several aspects of the observed MAP dispersal, the comparisons demonstrated model sensitivity to the small-scale (random-walk) particle diffusivity parameter (Kp). The one-dimensional dispersal kernel for the MAPs had an e-folding scale estimate in the range of 5.19-11.44 km, while those from the model simulations were comparable at 1.89-6.52 km, and also demonstrated sensitivity to Kp. Variations among comparisons are related to the value of Kp used in modelling and are postulated to be related to MAP losses from the water column and (or) shear dispersion acting on the MAPs; a process that is constrained in the model. Our demonstration indicates a promising new way of 1) quantitatively and empirically estimating the dispersal kernel in aquatic systems, and 2) quantitatively assessing and (or) improving regional hydrodynamic
Lowe, Winsor H; McPeek, Mark A
2014-08-01
Dispersal is difficult to quantify and often treated as purely stochastic and extrinsically controlled. Consequently, there remains uncertainty about how individual traits mediate dispersal and its ecological effects. Addressing this uncertainty is crucial for distinguishing neutral versus non-neutral drivers of community assembly. Neutral theory assumes that dispersal is stochastic and equivalent among species. This assumption can be rejected on principle, but common research approaches tacitly support the 'neutral dispersal' assumption. Theory and empirical evidence that dispersal traits are under selection should be broadly integrated in community-level research, stimulating greater scrutiny of this assumption. A tighter empirical connection between the ecological and evolutionary forces that shape dispersal will enable richer understanding of this fundamental process and its role in community assembly. PMID:24962790
NASA Astrophysics Data System (ADS)
He, Yan Bin; Jia, Jian Feng; Wu, Hai Shun
2015-02-01
In recent years, metal nanoparticles were found to be excellent catalysts for hydrogen generation from hydrazine for chemical hydrogen storage. In order to gain a better understanding of these catalytic systems, we have simulated the adsorption of hydrazine on rhodium nanoparticles surfaces by density functional theory (DFT) calculations with dispersion correction, DFT-D3 in the method of Grimme. The rhodium nanoparticles were modeled by the Rh(1 1 1) surface, in addition, the adsorptions at corners and edges sites of nanoparticles were considered by using rhodium adatoms on the surfaces. The calculations showed that hydrazine binds most strongly to the edge of nanoparticle with adsorption energy of -2.48 eV, where the hydrazine bridges adatoms of edge with the molecule twisted to avoid a cis structure; similar adsorption energy was found at the corner of nanoparticle, where the hydrazine bridges corner atom and surface atom with gauche configuration. However, we found that inclusion of the dispersion correction results in significant enhancement of molecule-substrate binding, thereby increasing the adsorption energy, especially the adsorption to the Rh(1 1 1) surface. The results demonstrate that the surface structure is a key factor to determine the thermodynamics of adsorption, with low coordinated atoms which providing sites of strong adsorption from the surface.
NASA Astrophysics Data System (ADS)
Farahi, Gelareh; UBC Labortory for Atomic Imaging Research (LAIR)) Team
Well studied surface systems such as Ag and Cu provide a safe platform to test novel spectroscopy methods that can have extended applications in near future. Our current focus is given to Fourier Transform Scanning Tunneling Spectroscopy (FT-STS) that allows us to study scattering effects (quasiparticle interactions - namely QPI) of CO and Co on Cu(111) surface. Magnetic Co adatoms are expected to generate a spin-orbit split in dispersion in QPI(q) space, the existence of which is confirmed by the k-space angle-resolved photo-emission spectroscopy (ARPES) of Cu(111) surface in the recent years. Hence the previously observed electron-phonon kink and spin-orbit splitting of the dispersion, as well as the scattering properties of CO molecules and Co adatoms, should also be observable in QPI space via FT-STS of Cu(111), and compatible with previous studies on similar systems. We are using a low temperature (4.2 K) commercial Scanning Tunneling Microscope (CREATEC STM) that operates using Nanonis electronic controllers and software which allows us to perform FT-STS as well as topological imaging.
Visualizing Dispersion Interactions
ERIC Educational Resources Information Center
Gottschalk, Elinor; Venkataraman, Bhawani
2014-01-01
An animation and accompanying activity has been developed to help students visualize how dispersion interactions arise. The animation uses the gecko's ability to walk on vertical surfaces to illustrate how dispersion interactions play a role in macroscale outcomes. Assessment of student learning reveals that students were able to develop…
ERIC Educational Resources Information Center
Schumann, Donna N.
1981-01-01
Suggests the use of spores and spore-producing structures to show adaptations facilitating spore dispersal and dispersal to favorable environments. Describes several activities using horsetails, ferns, and mosses. Lists five safety factors related to use of mold spores in the classroom. (DS)
Dispersion strengthened copper
Sheinberg, H.; Meek, T.T.; Blake, R.D.
1990-01-09
A composition of matter is described which is comprised of copper and particles which are dispersed throughout the copper, where the particles are comprised of copper oxide and copper having a coating of copper oxide. A method for making this composition of matter is also described. This invention relates to the art of powder metallurgy and, more particularly, it relates to dispersion strengthened metals.
NASA Technical Reports Server (NTRS)
Mcmanus, M. L.
1979-01-01
Dispersal flights of selected species of forest insects which are associated with periodic outbreaks of pests that occur over large contiguous forested areas are discussed. Gypsy moths, spruce budworms, and forest tent caterpillars were studied for their massive migrations in forested areas. Results indicate that large dispersals into forested areas are due to the females, except in the case of the gypsy moth.
A Column Dispersion Experiment.
ERIC Educational Resources Information Center
Corapcioglu, M. Y.; Koroglu, F.
1982-01-01
Crushed glass and a Rhodamine B solution are used in a one-dimensional optically scanned column experiment to study the dispersion phenomenon in porous media. Results indicate that the described model gave satisfactory results and that the dispersion process in this experiment is basically convective. (DC)
R2-Dispersion Simulation of Foam Microstructure
NASA Astrophysics Data System (ADS)
Baete, S.; De Deene, Y.
2008-12-01
The spin-spin relaxation rate R2 ( = 1/T2) in hydrogel foams measured by use of a multi spin echo sequence is found to be dependent on the echo time spacing. This property, referred to as R2-dispersion, originates from both surface relaxation and molecular self-diffusion of water within internal field gradients that result from magnetic susceptibility differences between the gel and air phase. In hydrogel foams, correlations between the average air bubble size and R2-values are found (S. Baete and Y. De Deene, Proc. Intl. Soc. Mag. Reson. Med. (15) 37, 2007.). Random walk diffusion is simulated to correlate the R2-dispersion with the foam microstructure (i.e. the mean air bubble radius and standard deviation of the air bubble radius) and foam composition properties (i.e. magnetic susceptibilities, diffusion coefficient and surface relaxivity). Simulations of R2-dispersion are in agreement with NMR measurements of a hydrogel foam. By correlating the R2-dispersion parameters and microstructure properties a semi-empirical relationship is obtained that enables the mean air bubble size to be derived from measured R2-dispersion curves. The R2-derived mean air bubble size of a hydrogel foam is in agreement with the bubble size measured with X-ray micro-CT. This illustrates the applicability of 1H R2-dispersion measurements for the macroscopic determination of the size of air bubbles in hydrogel foams and alveoli in lung tissue.
NASA Astrophysics Data System (ADS)
Venturini, Marco; Kishek, Rami A.; Reiser, Martin
1998-11-01
The presence of space charge affects the value of the dispersion function. On the other hand dispersion has a role in shaping the beam distribution and therefore in determining the resulting forces due to space charge. In this paper we present a framework where the interplay between space charge and dispersion for a continuous beam can be simultaneously treated. We revise the derivation of a new set of rms envelope-dispersion equations we have recently proposed in [1]. The new equations generalize the standard rms envelope equations currently used for matching to the case where bends and a longitudinal momentum spread are present. We report a comparison between the solutions of the rms envelope-dispersion equations and the results obtained using WARP, a Particle in Cell (PIC) code, in the modeling of the Maryland Electron Ring.
NASA Technical Reports Server (NTRS)
Messaro. Semma; Harrison, Phillip
2010-01-01
Ares I Zonal Random vibration environments due to acoustic impingement and combustion processes are develop for liftoff, ascent and reentry. Random Vibration test criteria for Ares I Upper Stage pyrotechnic components are developed by enveloping the applicable zonal environments where each component is located. Random vibration tests will be conducted to assure that these components will survive and function appropriately after exposure to the expected vibration environments. Methodology: Random Vibration test criteria for Ares I Upper Stage pyrotechnic components were desired that would envelope all the applicable environments where each component was located. Applicable Ares I Vehicle drawings and design information needed to be assessed to determine the location(s) for each component on the Ares I Upper Stage. Design and test criteria needed to be developed by plotting and enveloping the applicable environments using Microsoft Excel Spreadsheet Software and documenting them in a report Using Microsoft Word Processing Software. Conclusion: Random vibration liftoff, ascent, and green run design & test criteria for the Upper Stage Pyrotechnic Components were developed by using Microsoft Excel to envelope zonal environments applicable to each component. Results were transferred from Excel into a report using Microsoft Word. After the report is reviewed and edited by my mentor it will be submitted for publication as an attachment to a memorandum. Pyrotechnic component designers will extract criteria from my report for incorporation into the design and test specifications for components. Eventually the hardware will be tested to the environments I developed to assure that the components will survive and function appropriately after exposure to the expected vibration environments.
Wang, Sijian; Nan, Bin; Rosset, Saharon; Zhu, Ji
2011-03-01
We propose a computationally intensive method, the random lasso method, for variable selection in linear models. The method consists of two major steps. In step 1, the lasso method is applied to many bootstrap samples, each using a set of randomly selected covariates. A measure of importance is yielded from this step for each covariate. In step 2, a similar procedure to the first step is implemented with the exception that for each bootstrap sample, a subset of covariates is randomly selected with unequal selection probabilities determined by the covariates' importance. Adaptive lasso may be used in the second step with weights determined by the importance measures. The final set of covariates and their coefficients are determined by averaging bootstrap results obtained from step 2. The proposed method alleviates some of the limitations of lasso, elastic-net and related methods noted especially in the context of microarray data analysis: it tends to remove highly correlated variables altogether or select them all, and maintains maximal flexibility in estimating their coefficients, particularly with different signs; the number of selected variables is no longer limited by the sample size; and the resulting prediction accuracy is competitive or superior compared to the alternatives. We illustrate the proposed method by extensive simulation studies. The proposed method is also applied to a Glioblastoma microarray data analysis. PMID:22997542
Dispersion strengthened copper
Sheinberg, Haskell; Meek, Thomas T.; Blake, Rodger D.
1990-01-01
A composition of matter comprised of copper and particles which are dispersed throughout the copper, where the particles are comprised of copper oxide and copper having a coating of copper oxide, and a method for making this composition of matter.
Dispersion strengthened copper
Sheinberg, Haskell; Meek, Thomas T.; Blake, Rodger D.
1989-01-01
A composition of matter comprised of copper and particles which are dispersed throughout the copper, where the particles are comprised of copper oxide and copper having a coating of copper oxide, and a method for making this composition of matter.
Nanocrystal dispersed amorphous alloys
NASA Technical Reports Server (NTRS)
Perepezko, John H. (Inventor); Allen, Donald R. (Inventor); Foley, James C. (Inventor)
2001-01-01
Compositions and methods for obtaining nanocrystal dispersed amorphous alloys are described. A composition includes an amorphous matrix forming element (e.g., Al or Fe); at least one transition metal element; and at least one crystallizing agent that is insoluble in the resulting amorphous matrix. During devitrification, the crystallizing agent causes the formation of a high density nanocrystal dispersion. The compositions and methods provide advantages in that materials with superior properties are provided.
Fickian dispersion is anomalous
Cushman, John H.; O’Malley, Dan
2015-06-22
The thesis put forward here is that the occurrence of Fickian dispersion in geophysical settings is a rare event and consequently should be labeled as anomalous. What people classically call anomalous is really the norm. In a Lagrangian setting, a process with mean square displacement which is proportional to time is generally labeled as Fickian dispersion. With a number of counter examples we show why this definition is fraught with difficulty. In a related discussion, we show an infinite second moment does not necessarily imply the process is super dispersive. By employing a rigorous mathematical definition of Fickian dispersion we illustrate why it is so hard to find a Fickian process. We go on to employ a number of renormalization group approaches to classify non-Fickian dispersive behavior. Scaling laws for the probability density function for a dispersive process, the distribution for the first passage times, the mean first passage time, and the finite-size Lyapunov exponent are presented for fixed points of both deterministic and stochastic renormalization group operators. The fixed points of the renormalization group operators are p-self-similar processes. A generalized renormalization group operator is introduced whose fixed points form a set of generalized self-similar processes. Finally, power-law clocks are introduced to examine multi-scaling behavior. Several examples of these ideas are presented and discussed.
Fickian dispersion is anomalous
Cushman, John H.; O’Malley, Dan
2015-06-22
The thesis put forward here is that the occurrence of Fickian dispersion in geophysical settings is a rare event and consequently should be labeled as anomalous. What people classically call anomalous is really the norm. In a Lagrangian setting, a process with mean square displacement which is proportional to time is generally labeled as Fickian dispersion. With a number of counter examples we show why this definition is fraught with difficulty. In a related discussion, we show an infinite second moment does not necessarily imply the process is super dispersive. By employing a rigorous mathematical definition of Fickian dispersion wemore » illustrate why it is so hard to find a Fickian process. We go on to employ a number of renormalization group approaches to classify non-Fickian dispersive behavior. Scaling laws for the probability density function for a dispersive process, the distribution for the first passage times, the mean first passage time, and the finite-size Lyapunov exponent are presented for fixed points of both deterministic and stochastic renormalization group operators. The fixed points of the renormalization group operators are p-self-similar processes. A generalized renormalization group operator is introduced whose fixed points form a set of generalized self-similar processes. Finally, power-law clocks are introduced to examine multi-scaling behavior. Several examples of these ideas are presented and discussed.« less
When is dispersal for dispersal? Unifying marine and terrestrial perspectives.
Burgess, Scott C; Baskett, Marissa L; Grosberg, Richard K; Morgan, Steven G; Strathmann, Richard R
2016-08-01
Recent syntheses on the evolutionary causes of dispersal have focused on dispersal as a direct adaptation, but many traits that influence dispersal have other functions, raising the question: when is dispersal 'for' dispersal? We review and critically evaluate the ecological causes of selection on traits that give rise to dispersal in marine and terrestrial organisms. In the sea, passive dispersal is relatively easy and specific morphological, behavioural, and physiological adaptations for dispersal are rare. Instead, there may often be selection to limit dispersal. On land, dispersal is relatively difficult without specific adaptations, which are relatively common. Although selection for dispersal is expected in both systems and traits leading to dispersal are often linked to fitness, systems may differ in the extent to which dispersal in nature arises from direct selection for dispersal or as a by-product of selection on traits with other functions. Our analysis highlights incompleteness of theories that assume a simple and direct relationship between dispersal and fitness, not just insofar as they ignore a vast array of taxa in the marine realm, but also because they may be missing critically important effects of traits influencing dispersal in all realms. PMID:26118564
NASA Astrophysics Data System (ADS)
Mak, Chi H.; Pham, Phuong; Afif, Samir A.; Goodman, Myron F.
2015-09-01
Enzymes that rely on random walk to search for substrate targets in a heterogeneously dispersed medium can leave behind complex spatial profiles of their catalyzed conversions. The catalytic signatures of these random-walk enzymes are the result of two coupled stochastic processes: scanning and catalysis. Here we develop analytical models to understand the conversion profiles produced by these enzymes, comparing an intrusive model, in which scanning and catalysis are tightly coupled, against a loosely coupled passive model. Diagrammatic theory and path-integral solutions of these models revealed clearly distinct predictions. Comparison to experimental data from catalyzed deaminations deposited on single-stranded DNA by the enzyme activation-induced deoxycytidine deaminase (AID) demonstrates that catalysis and diffusion are strongly intertwined, where the chemical conversions give rise to new stochastic trajectories that were absent if the substrate DNA was homogeneous. The C →U deamination profiles in both analytical predictions and experiments exhibit a strong contextual dependence, where the conversion rate of each target site is strongly contingent on the identities of other surrounding targets, with the intrusive model showing an excellent fit to the data. These methods can be applied to deduce sequence-dependent catalytic signatures of other DNA modification enzymes, with potential applications to cancer, gene regulation, and epigenetics.
Mak, Chi H.; Pham, Phuong; Afif, Samir A.; Goodman, Myron F.
2015-01-01
Enzymes that rely on random walk to search for substrate targets in a heterogeneously dispersed medium can leave behind complex spatial profiles of their catalyzed conversions. The catalytic signatures of these random-walk enzymes are the result of two coupled stochastic processes: scanning and catalysis. Here we develop analytical models to understand the conversion profiles produced by these enzymes, comparing an intrusive model, in which scanning and catalysis are tightly coupled, against a loosely coupled passive model. Diagrammatic theory and path-integral solutions of these models revealed clearly distinct predictions. Comparison to experimental data from catalyzed deaminations deposited on single-stranded DNA by the enzyme activation-induced deoxycytidine deaminase (AID) demonstrates that catalysis and diffusion are strongly intertwined, where the chemical conversions give rise to new stochastic trajectories that were absent if the substrate DNA was homogeneous. The C → U deamination profiles in both analytical predictions and experiments exhibit a strong contextual dependence, where the conversion rate of each target site is strongly contingent on the identities of other surrounding targets, with the intrusive model showing an excellent fit to the data. These methods can be applied to deduce sequence-dependent catalytic signatures of other DNA modification enzymes, with potential applications to cancer, gene regulation, and epigenetics. PMID:26465508
Is random access memory random?
NASA Technical Reports Server (NTRS)
Denning, P. J.
1986-01-01
Most software is contructed on the assumption that the programs and data are stored in random access memory (RAM). Physical limitations on the relative speeds of processor and memory elements lead to a variety of memory organizations that match processor addressing rate with memory service rate. These include interleaved and cached memory. A very high fraction of a processor's address requests can be satified from the cache without reference to the main memory. The cache requests information from main memory in blocks that can be transferred at the full memory speed. Programmers who organize algorithms for locality can realize the highest performance from these computers.
Collective microdynamics and noise suppression in dispersive electron beam transport
Gover, Avraham; Dyunin, Egor; Duchovni, Tamir; Nause, Ariel
2011-12-15
A general formulation is presented for deep collective interaction micro-dynamics in dispersive e-beam transport. In the regime of transversely coherent interaction, the formulation is applicable to both coherent and random temporal modulation of the electron beam. We demonstrate its use for determining the conditions for suppressing beam current noise below the classical shot-noise level by means of transport through a dispersive section with a small momentum compaction parameter.
Metapopulation Persistence in Random Fragmented Landscapes
Grilli, Jacopo; Barabás, György; Allesina, Stefano
2015-01-01
Habitat destruction and land use change are making the world in which natural populations live increasingly fragmented, often leading to local extinctions. Although local populations might undergo extinction, a metapopulation may still be viable as long as patches of suitable habitat are connected by dispersal, so that empty patches can be recolonized. Thus far, metapopulations models have either taken a mean-field approach, or have modeled empirically-based, realistic landscapes. Here we show that an intermediate level of complexity between these two extremes is to consider random landscapes, in which the patches of suitable habitat are randomly arranged in an area (or volume). Using methods borrowed from the mathematics of Random Geometric Graphs and Euclidean Random Matrices, we derive a simple, analytic criterion for the persistence of the metapopulation in random fragmented landscapes. Our results show how the density of patches, the variability in their value, the shape of the dispersal kernel, and the dimensionality of the landscape all contribute to determining the fate of the metapopulation. Using this framework, we derive sufficient conditions for the population to be spatially localized, such that spatially confined clusters of patches act as a source of dispersal for the whole landscape. Finally, we show that a regular arrangement of the patches is always detrimental for persistence, compared to the random arrangement of the patches. Given the strong parallel between metapopulation models and contact processes, our results are also applicable to models of disease spread on spatial networks. PMID:25993004
Cauchy's dispersion equation reconsidered : dispersion in silicate glasses.
Smith, D. Y.; Inokuti, M.; Karstens, W.; Physics; Univ. of Vermont; St. Michael's College
2002-01-01
We formulate a novel method of characterizing optically transparent substances using dispersion theory. The refractive index is given by a generalized Cauchy dispersion equation with coefficients that are moments of the uv and ir absorptions. Mean dispersion, Abbe number, and partial dispersion are combinations of these moments. The empirical relation between index and dispersion for families of glasses appears as a consequence of Beer's law applied to the uv spectra.
KISMET tungsten dispersal experiment
Wohletz, K.; Kunkle, T.; Hawkins, W.
1996-12-01
Results of the KISMET tungsten dispersal experiment indicate a relatively small degree of wall-rock contamination caused by this underground explosive experiment. Designed as an add-on to the KISMET test, which was performed in the U-1a.02 drift of the LYNER facility at Nevada Test Site on 1 March 1995, this experiment involved recovery and analysis of wall-rock samples affected by the high- explosive test. The chemical, high-explosive blast drove tungsten powder, placed around the test package as a plutonium analog, into the surrounding wall- rock alluvium. Sample analyses by an analytical digital electron microscope (ADEM) show tungsten dispersed in the rock as tiny (<10 {mu}m) particles, agglomerates, and coatings on alluvial clasts. Tungsten concentrations, measured by energy dispersive spectral analysis on the ADEM, indicate penetration depths less than 0.1 m and maximum concentrations of 1.5 wt % in the alluvium.
NASA Technical Reports Server (NTRS)
Mcgowan, W. A.
1971-01-01
The state-of-the-art in fog dispersal technology is briefly discussed. Fog is categorized as supercooled fog, occurring in air temperatures below freezing, and warm fog, occurring at above-freezing temperatures. Operational techniques are available to disperse supercooled fog in the airport area. It is much more difficult to cope with warm fog. Various known concepts to disperse warm fog are evaluated as to their operational merits. The most effective concept for immediate use involves heating the air to cause fog evaporation. Use of helicopter downwash has some application, possibly complementing the promising concept of seeding with sized hygroscopic particles. These latter two concepts appear to have future application, pending further research. The concept using polyelectrolytes is of uncertain value, lacking both a scientific explanation and a substantive evaluation of reported operational successes.
Gleason, P. A.; Brase, I. E.
1985-05-21
Dispersants useful in aqueous drilling mud formulations employed in the drilling of subterranean wells where high temperature and high pressure environments are encountered are disclosed. The dispersants, when used in amounts of about 0.1 to 25 ppb provide muds containing colloidal material suspended in an aqueous medium with improved high temperature and high pressure stability. The dispersants are water soluble sulfonated vinyl toluene-maleic anhydride copolymers which have a molar ratio of vinyl toluene to maleic anhydride of about 1:1 to less than about 2:1, a molecular weight of 1,000 to 25,000 and at least about 0.7 sulfonic acid groups per vinyl toluene unit.
About measuring velocity dispersions
NASA Astrophysics Data System (ADS)
Fellhauer, M.
A lot of our knowledge about the dynamics and total masses of pressure dominated stellar systems relies on measuring the internal velocity disper- sion of the system. We assume virial equilibrium and that we are able to measure only the bound stars of the system without any contamination. This article shows how likely it is to measure the correct velocity dispersion in reality. It will show that as long as we have small samples of velocity mea- surements the distribution of possible outcomes can be very large and as soon as we have a source of error the velocity dispersion can wrong by several standard deviations especially in large samples.
Uranium Dispersion & Dosimetry Model.
MICHAEL,; MOMENI, H.
2002-03-22
The Uranium Dispersion and Dosimetry (UDAD) program provides estimates of potential radiation exposure to individuals and to the general population in the vicinity of a uranium processing facility such as a uranium mine or mill. Only transport through the air is considered. Exposure results from inhalation, external irradiation from airborne and ground-deposited activity, and ingestion of foodstuffs. Individual dose commitments, population dose commitments, and environmental dose commitments are computed. The program was developed for application to uranium mining and milling; however, it may be applied to dispersion of any other pollutant.
Uranium Dispersion & Dosimetry Model.
Energy Science and Technology Software Center (ESTSC)
2002-03-22
The Uranium Dispersion and Dosimetry (UDAD) program provides estimates of potential radiation exposure to individuals and to the general population in the vicinity of a uranium processing facility such as a uranium mine or mill. Only transport through the air is considered. Exposure results from inhalation, external irradiation from airborne and ground-deposited activity, and ingestion of foodstuffs. Individual dose commitments, population dose commitments, and environmental dose commitments are computed. The program was developed for applicationmore » to uranium mining and milling; however, it may be applied to dispersion of any other pollutant.« less
Preasymptotic hydrodynamic dispersion as a quantitative probe of permeability.
Brosten, Tyler R; Vogt, Sarah J; Seymour, Joseph D; Codd, Sarah L; Maier, Robert S
2012-04-01
We interpret a generalized short-time expansion of stochastic hydrodynamic dispersion dynamics in the case of small Reynolds number flow through macroscopically homogenous permeable porous media to directly determine hydrodynamic permeability. The approach allows determination of hydrodynamic permeability from pulsed field gradient spin-echo nuclear magnetic resonance measurement of the short-time effective hydrodynamic dispersion coefficient. The analytical expansion of asymptotic dynamics agrees with experimental NMR data and lattice Boltzmann simulation of hydrodynamic dispersion in consolidated random sphere pack media. PMID:22680531
NASA Astrophysics Data System (ADS)
Tsukamoto, Takahiro; Hirose, Nobumitsu; Kasamatsu, Akifumi; Mimura, Takashi; Matsui, Toshiaki; Suda, Yoshiyuki
2015-02-01
The mechanism of Sn surface segregation during the epitaxial growth of GeSn on Si (001) substrates was investigated by Auger electron spectroscopy and energy dispersive X-ray spectroscopy. Sn surface segregation depends on the growth temperature and Sn content of GeSn layers. During Sn surface segregation, Sn-rich nanoparticles form and move on the surface during the deposition, which results in a rough surface owing to facet formation. The Sn-rich nanoparticles moving on the surface during the deposition absorb Sn from the periphery and yield a lower Sn content, not on the surface but within the layer, because the Sn surface segregation and the GeSn deposition occur simultaneously. Sn surface segregation can occur at a lower temperature during the deposition compared with that during postannealing. This suggests that the Sn surface segregation during the deposition is strongly promoted by the migration of deposited Ge and Sn adatoms on the surface originating from the thermal effect of substrate temperature, which also suggests that limiting the migration of deposited Ge and Sn adatoms can reduce the Sn surface segregation and improve the crystallinity of GeSn layers.
Handling over-dispersion of performance indicators
Spiegelhalter, D
2005-01-01
Objectives: A problem can arise when a performance indicator shows substantially more variability than would be expected by chance alone, since ignoring such "over-dispersion" could lead to a large number of institutions being inappropriately classified as "abnormal". A number of options for handling this phenomenon are investigated, ranging from improved risk stratification to fitting a statistical model that robustly estimates the degree of over-dispersion. Design: Retrospective analysis of publicly available data on survival following coronary artery bypass grafts, emergency readmission rates, and teenage pregnancies. Setting: NHS trusts in England. Results: Funnel plots clearly show the influence of the method chosen for dealing with over-dispersion on the "banding" a trust receives. Both multiplicative and additive approaches are feasible and give intuitively reasonable results, but the additive random effects formulation appears to have a stronger conceptual foundation. Conclusion: A random effects model may offer a reasonable solution. This method has now been adopted by the UK Healthcare Commission in their derivation of star ratings. PMID:16195568
Integrodifference equations in patchy landscapes : I. Dispersal Kernels.
Musgrave, Jeffrey; Lutscher, Frithjof
2014-09-01
What is the effect of individual movement behavior in patchy landscapes on redistribution kernels? To answer this question, we derive a number of redistribution kernels from a random walk model with patch dependent diffusion, settling, and mortality rates. At the interface of two patch types, we integrate recent results on individual behavior at the interface. In general, these interface conditions result in the probability density function of the random walker being discontinuous at an interface. We show that the dispersal kernel can be characterized as the Green's function of a second-order differential operator. Using this characterization, we illustrate the kind of (discontinuous) dispersal kernels that result from our approach, using three scenarios. First, we assume that dispersal distance is small compared to patch size, so that a typical disperser crosses at most one interface during the dispersal phase. Then we consider a single bounded patch and generate kernels that will be useful to study the critical patch size problem in our sequel paper. Finally, we explore dispersal kernels in a periodic landscape and study the dependence of certain dispersal characteristics on model parameters. PMID:23907527
NASA Technical Reports Server (NTRS)
Frost, W.
1983-01-01
The charged particle generator was further tested after some design modification. The generator performance was measured with additional instrumentation and found to confirm previous measurements. Plans for a field testing were than developed. The overall status of the program and the field test plans were presented to a group of atmospheric scientists and electrostatic experts at the NASA/MSFC sponsored USRA Workshop on Electrostatic Fog Dispersal at NCAR, Boulder, Colorado discussed in previous sections. The recommendations from this workshop are being evaluated as to whether NASA should proceed with the field test or whether further theoretical research on the phenomenon of electrostatic fog dispersal and additional development of the charged particle generator should be carried out. Information obtained from the USRA Workshop clearly identified three physical mechanisms that could possibly influence the fog dispersal process, which heretofore have not been considered, and which may provide additional insight to the direction of further fog dispersal work. These mechanisms are: the effect of corona discharge on the electric field strength at the surface, the influx of fog into the cleared volume by turbulent diffusion, and the increase in supersaturation as liquid water is removed, activating haze particles, and thus generating more fog. Plans are being formulated to investigate these mechanisms.
Esfahlani, Hussein; Karkar, Sami; Lissek, Herve; Mosig, Juan R
2016-01-01
The optical dispersive prism is a well-studied element, which allows separating white light into its constituent spectral colors, and stands in nature as water droplets. In analogy to this definition, the acoustic dispersive prism should be an acoustic device with capability of splitting a broadband acoustic wave into its constituent Fourier components. However, due to the acoustical nature of materials as well as the design and fabrication difficulties, there is neither any natural acoustic counterpart of the optical prism, nor any artificial design reported so far exhibiting an equivalent acoustic behaviour. Here, based on exotic properties of the acoustic transmission-line metamaterials and exploiting unique physical behaviour of acoustic leaky-wave radiation, we report the first acoustic dispersive prism, effective within the audible frequency range 800 Hz-1300 Hz. The dispersive nature, and consequently the frequency-dependent refractive index of the metamaterial are exploited to split the sound waves towards different and frequency-dependent directions. Meanwhile, the leaky-wave nature of the structure facilitates the sound wave radiation into the ambient medium. PMID:26739504
Esfahlani, Hussein; Karkar, Sami; Lissek, Herve; Mosig, Juan R.
2016-01-01
The optical dispersive prism is a well-studied element, which allows separating white light into its constituent spectral colors, and stands in nature as water droplets. In analogy to this definition, the acoustic dispersive prism should be an acoustic device with capability of splitting a broadband acoustic wave into its constituent Fourier components. However, due to the acoustical nature of materials as well as the design and fabrication difficulties, there is neither any natural acoustic counterpart of the optical prism, nor any artificial design reported so far exhibiting an equivalent acoustic behaviour. Here, based on exotic properties of the acoustic transmission-line metamaterials and exploiting unique physical behaviour of acoustic leaky-wave radiation, we report the first acoustic dispersive prism, effective within the audible frequency range 800 Hz–1300 Hz. The dispersive nature, and consequently the frequency-dependent refractive index of the metamaterial are exploited to split the sound waves towards different and frequency-dependent directions. Meanwhile, the leaky-wave nature of the structure facilitates the sound wave radiation into the ambient medium. PMID:26739504
NASA Astrophysics Data System (ADS)
Esfahlani, Hussein; Karkar, Sami; Lissek, Herve; Mosig, Juan R.
2016-01-01
The optical dispersive prism is a well-studied element, which allows separating white light into its constituent spectral colors, and stands in nature as water droplets. In analogy to this definition, the acoustic dispersive prism should be an acoustic device with capability of splitting a broadband acoustic wave into its constituent Fourier components. However, due to the acoustical nature of materials as well as the design and fabrication difficulties, there is neither any natural acoustic counterpart of the optical prism, nor any artificial design reported so far exhibiting an equivalent acoustic behaviour. Here, based on exotic properties of the acoustic transmission-line metamaterials and exploiting unique physical behaviour of acoustic leaky-wave radiation, we report the first acoustic dispersive prism, effective within the audible frequency range 800 Hz-1300 Hz. The dispersive nature, and consequently the frequency-dependent refractive index of the metamaterial are exploited to split the sound waves towards different and frequency-dependent directions. Meanwhile, the leaky-wave nature of the structure facilitates the sound wave radiation into the ambient medium.
Octave spanning wedge dispersive mirrors with low dispersion oscillations.
Habel, Florian; Shirvanyan, Vage; Trubetskov, Michael; Burger, Christian; Sommer, Annkatrin; Kling, Matthias F; Schultze, Martin; Pervak, Vladimir
2016-05-01
A novel concept for octave spanning dispersive mirrors with low spectral dispersion oscillations is presented. The key element of the so-called wedge dispersive mirror is a slightly wedged layer which is coated on a specially optimized dispersive multilayer stack by a common sputter coating process. The group delay dispersion (GDD) of a pulse reflected on a wedge dispersive mirror is nearly free of oscillations. Fabricated mirrors with negative GDD demonstrate the compression of a pulse down to 3.8 fs as good as double angled mirrors optimized for the same bandwidth. PMID:27137538
Non-Fickian dispersion of groundwater age
Engdahl, Nicholas B.; Ginn, Timothy R.; Fogg, Graham E.
2014-01-01
We expand the governing equation of groundwater age to account for non-Fickian dispersive fluxes using continuous random walks. Groundwater age is included as an additional (fifth) dimension on which the volumetric mass density of water is distributed and we follow the classical random walk derivation now in five dimensions. The general solution of the random walk recovers the previous conventional model of age when the low order moments of the transition density functions remain finite at their limits and describes non-Fickian age distributions when the transition densities diverge. Previously published transition densities are then used to show how the added dimension in age affects the governing differential equations. Depending on which transition densities diverge, the resulting models may be nonlocal in time, space, or age and can describe asymptotic or pre-asymptotic dispersion. A joint distribution function of time and age transitions is developed as a conditional probability and a natural result of this is that time and age must always have identical transition rate functions. This implies that a transition density defined for age can substitute for a density in time and this has implications for transport model parameter estimation. We present examples of simulated age distributions from a geologically based, heterogeneous domain that exhibit non-Fickian behavior and show that the non-Fickian model provides better descriptions of the distributions than the Fickian model. PMID:24976651
Fractional dispersion in a sand bed river
NASA Astrophysics Data System (ADS)
Bradley, D. Nathan; Tucker, Gregory E.; Benson, David A.
2010-03-01
Random walk models of fluvial bed load transport use probability distributions to describe the distance a grain travels during an episode of transport and the time it rests after deposition. These models typically employ probability distributions with finite first and second moments, reflecting an underlying assumption that all the factors that influence sediment transport tend to combine in such a way that the length of a step or the duration of a rest can be characterized by a mean value surrounded by a specific amount of variability. The observation that many transport systems exhibit apparent scale-dependent behavior and non-Fickian dispersion suggests that this assumption is not always valid. We revisit a nearly 50 year old tracer experiment in which the tracer plume exhibits the hallmarks of dispersive transport described by a step length distribution with a divergent second moment and no characteristic dispersive size. The governing equation of this type of random walk contains fractional-order derivatives. We use the data from the experiment to test two versions of a fractional-order model of dispersive fluvial bed load transport. The first version uses a heavy-tailed particle step length distribution with a divergent second moment to reproduce the anomalously high fraction of tracer mass observed in the downstream tail of the spatial distribution. The second version adds a feature that partitions mass into a detectable mobile phase and an undetectable, immobile phase. This two-phase transport model predicts other features observed in the data: a decrease in the amount of detected tracer mass over the course of the experiment and enhanced particle retention near the source. The fractional-order models match the observed plume shape and growth rates better than prior attempts with classical models.
Tomography of dispersive media
Ernst; Herman
2000-07-01
When waves propagate through layered structures, the phase velocity is frequency dependent (dispersive). If one wants to reconstruct the velocity variations in this medium, conventional traveltime-based tomographic methods cannot be used, since each frequency component has a different traveltime. A tomographic method is presented for reconstructing the phase velocity of guided waves in laterally varying media. The dispersive character of guided waves is explicitly accounted for by using a phase-based error criterium instead of "picked" traveltimes. Phase velocity and source waveform can be reconstructed to within a few percent, and the algorithm is shown to be robust in the presence of interference noise. When applied to seismic field data, the reconstructed phase velocity field correlates well with the topography of the area. PMID:10923876
Dispersion Analysis Research Tool
Energy Science and Technology Software Center (ESTSC)
1998-11-10
The DART thermomechanical model, for the prediction of fission-product-induced swelling in aluminum dispersion fuels, calculates irradiation-induced fission gas bubbles as a function of fuel morphology. DART calculates the behavior of a rod, tube, or plate during closure of as-fabricated porosity, during which the fuel particle swelling is accommodated by the relatively soft aluminum matrix flowing into the existing porosity. The code also determines the subsequent macroscopic changes in rod diameter or plate/tube thickness caused bymore » additional fuel deformation processes. In addition, a calculation for the effect of irradiation on the thermal conductivity of the dispersion fuel, and for fuel restructuring and swelling due to the aluminum fuel reaction, amorphization, and recrystallization is included.« less
Dispersion suppressors with bending
Garren, A.
1985-10-01
Dispersion suppressors of two main types are usually used. In one the cell quadrupole focussing structure is the same as in normal cells but some of the dipoles are replaced by drifts. In the other, the quadrupole strengths and/or spacings are different from those of the normal cells, but the bending is about the same as it is in the cells. In SSC designs to date, dispersion suppressors of the former type have been used, consisting of two cells with bending equivalent to one. In this note a suppressor design with normal bending and altered focussing is presented. The advantage of this scheme is that circumference is reduced. The disadvantages are that additional special quadrupoles must be provided (however, they need not be adjustable), and the maximum beta values within them are about 30% higher than the cell maxima.
Nikolaevskiy equation with dispersion.
Simbawa, Eman; Matthews, Paul C; Cox, Stephen M
2010-03-01
The Nikolaevskiy equation was originally proposed as a model for seismic waves and is also a model for a wide variety of systems incorporating a neutral "Goldstone" mode, including electroconvection and reaction-diffusion systems. It is known to exhibit chaotic dynamics at the onset of pattern formation, at least when the dispersive terms in the equation are suppressed, as is commonly the practice in previous analyses. In this paper, the effects of reinstating the dispersive terms are examined. It is shown that such terms can stabilize some of the spatially periodic traveling waves; this allows us to study the loss of stability and transition to chaos of the waves. The secondary stability diagram ("Busse balloon") for the traveling waves can be remarkably complicated. PMID:20365845
Disabling Radiological Dispersal Terror
Hart, M
2002-11-08
Terror resulting from the use of a radiological dispersal device (RDD) relies upon an individual's lack of knowledge and understanding regarding its significance. Disabling this terror will depend upon realistic reviews of the current conservative radiation protection regulatory standards. It will also depend upon individuals being able to make their own informed decisions merging perceived risks with reality. Preparation in these areas will reduce the effectiveness of the RDD and may even reduce the possibility of its use.
NASA Astrophysics Data System (ADS)
Barbosa, L. C.
2015-09-01
Considering an idea of F. Arago in 1853 regarding light dispersion through the light ether in the interstellar space, this paper presents a new idea on an alternative interpretation of the cosmological red shift of the galaxies in the universe. The model is based on an analogy with the temporal material dispersion that occurs with light in the optical fiber core. Since intergalactic space is transparent, according to the model, this phenomenon is related to the gravitational potential existing in the whole space. Thus, it is possible to find a new interpretation to Hubble's constant. In space, light undergoes a dispersion process in its path, which is interpreted by a red shift equation of the type Δz = HL, since H = (d2n/dλ2 Δv Δλ), where H means the Hubble constant, n is the refractive index of the intergalactic space, Δλ is the spectral width of the extragalactic source, and Δv is the variation of the speed of light caused by the gravitational potential. We observe that this "constant" is governed by three new parameters. Light traveling the intergalactic space undergoes red shift due to this mechanism, while light amplitude decreases with time, and the wavelength always increases, thus producing the same type of behavior given by Hubble's Law. It can be demonstrated that the dark matter phenomenon is produced by the apparent speed of light of the stars on the periphery of the galaxies, without the existence of dark energy. Based on this new idea, the model of the universe is static, lacking expansion. Other phenomena may be interpreted based on this new model of the universe. We have what we call temporal gravitational dispersion of light in space produced by the variations of the speed of light, due to the presence of the gravitational potential in the whole space.
Ascent trajectory dispersion analysis
NASA Technical Reports Server (NTRS)
1982-01-01
The results of a Space Transportation System ascent trajectory dispersion analysis are documented. Critical trajectory parameter values useful for the definition of lightweight external tank insulation requirements are provided. This analysis was conducted using two of the critical missions specified for the Space Transportation System: a 28.5 deg inclination trajectory launched from the Eastern Test Range (ETR) and a Western Test Range (WTR) trajectory launched into a 104 deg orbital inclination.
Dispersibility of Amphibious Montmorillonite
NASA Astrophysics Data System (ADS)
Yeh, Meng-Heng; Hwang, Weng-Sing; Kuo, Wuei-Jueng
2005-09-01
The objective of this study is to develop a suitable method to convert hydrophilic montmorillonite into amphibious montmorillonite by replacing the sodium ions normally found in clay with poly(oxyethylene) (POE)-amide chlorite cations. Amphibious montmorillonite has a high d-spacing and good dispersion characteristics in many different types of solutions, including those having an intermediate hydrophilic lipophilic balance (HLB) value. Four different modifying cations are tested and X-ray diffraction analysis is performed to measure the resulting changes in the d-spacing of the MMT. Scanning electron microscopy is employed to investigate the morphology of the modified clays. A laser-doppler particle analyzer is used to measure the particle size of the clays in various solutions. Dobrat’s method is applied to calculate the dispersibility of each clay and Stoke’s law is used to evaluate the settling rate. The results indicate that the d-spacing of the POE-amide chlorite cation modified montmorillonite increases from 1.28 to 3.51 nm. The amphibious montmorillonite demonstrates good dispersion characteristics in eight commonly employed coating solutions with intermediate HLB values.
Succinimide lubricating oil dispersant
Wisotsky, M.J.; Bloch, R.; Brownwell, D.W.; Chen, F.J.; Gutierrez, A.
1987-08-11
A lubricating oil composition is described exhibiting improved dispersancy in both gasoline and diesel engines comprising a major amount of lubricating oil and 0.5 to 10 weight percent of a dispersant, the dispersant being prepared in a sequential process comprising the steps of: (a) in a first step reacting an oil-soluble polyolefin succinic anhydride, the olefin being a C/sub 3/ or C/sub 4/ olefin and an alkylene polyamine of the formula H/sub 2/N(CH/sub 2/)/sub n/(NH(CH/sub 2/)/sub n/)/sub m/sup -// NH/sub 2/ wherein n is 2 or 3 and m is 0 to 10, in a molar ratio of about 1.0 to 2.2 moles of polyolefin succinic anhydride per mole of polyamine, and (b) reacting the product of step (a) with dicarboxylic acid anhydride selected from the group consisting of maleic anhydride and succinic anhydride in sufficient molar proportions to provide a total mole ratio of about 2,3 to 3.0 moles of anhydride compounds per mole of polyamine.
Upscaling and dispersion for transport in heterogeneous media
NASA Astrophysics Data System (ADS)
Eberhard, Jens
2004-10-01
This paper focuses on upscaling of the transport equation for heterogeneous porous media with random flow. We consider the local flow field being a stationary random field and develop an upscaling by the recently developed coarse graining method which is based on filtering procedures in Fourier space. The coarse graining method is used to obtain an upscaled dispersion tensor which depends on the given length scale of the upscaling. We give explicit results for the scale-dependent dispersion coefficient in lowest-order perturbation theory. For finite length scales the upscaled dispersion models the effect of the unresolved subscale flow fluctuations, and for a global upscaling the upscaled value agrees with the well-known macrodispersion coefficient, which is, however, nearly approached for length scales larger than tenfold of the correlation length.
Nozzle for electric dispersion reactor
Sisson, W.G.; Harris, M.T.; Scott, T.C.; Basaran, O.A.
1996-04-02
A nozzle for an electric dispersion reactor includes two coaxial cylindrical bodies, the inner one of the two delivering disperse phase fluid into a continuous phase fluid. A potential difference generated by a voltage source creates a dispersing electric field at the end of the inner electrode. 5 figs.
Nozzle for electric dispersion reactor
Sisson, W.G.; Basaran, O.A.; Harris, M.T.
1995-11-07
A nozzle for an electric dispersion reactor includes two concentric electrodes, the inner one of the two delivering disperse phase fluid into a continuous phase fluid. A potential difference generated by a voltage source creates a dispersing electric field at the end of the inner electrode. 4 figs.
Nozzle for electric dispersion reactor
Sisson, W.G.; Harris, M.T.; Scott, T.C.; Basaran, O.A.
1998-06-02
A nozzle for an electric dispersion reactor includes two coaxial cylindrical bodies, the inner one of the two delivering disperse phase fluid into a continuous phase fluid. A potential difference generated by a voltage source creates a dispersing electric field at the end of the inner electrode. 5 figs.
Nozzle for electric dispersion reactor
Sisson, Warren G.; Harris, Michael T.; Scott, Timothy C.; Basaran, Osman A.
1998-01-01
A nozzle for an electric dispersion reactor includes two coaxial cylindrical bodies, the inner one of the two delivering disperse phase fluid into a continuous phase fluid. A potential difference generated by a voltage source creates a dispersing electric field at the end of the inner electrode.
Nozzle for electric dispersion reactor
Sisson, Warren G.; Harris, Michael T.; Scott, Timothy C.; Basaran, Osman A.
1996-01-01
A nozzle for an electric dispersion reactor includes two coaxial cylindrical bodies, the inner one of the two delivering disperse phase fluid into a continuous phase fluid. A potential difference generated by a voltage source creates a dispersing electric field at the end of the inner electrode.
Nozzle for electric dispersion reactor
Sisson, Warren G.; Basaran, Osman A.; Harris, Michael T.
1995-01-01
A nozzle for an electric dispersion reactor includes two concentric electrodes, the inner one of the two delivering disperse phase fluid into a continuous phase fluid. A potential difference generated by a voltage source creates a dispersing electric field at the end of the inner electrode.
Nozzle for electric dispersion reactor
Sisson, W.G.; Basaran, O.A.; Harris, M.T.
1998-04-14
A nozzle for an electric dispersion reactor includes two concentric electrodes, the inner one of the two delivering disperse phase fluid into a continuous phase fluid. A potential difference generated by a voltage source creates a dispersing electric field at the end of the inner electrode. 4 figs.
Nozzle for electric dispersion reactor
Sisson, Warren G.; Basaran, Osman A.; Harris, Michael T.
1998-01-01
A nozzle for an electric dispersion reactor includes two concentric electrodes, the inner one of the two delivering disperse phase fluid into a continuous phase fluid. A potential difference generated by a voltage source creates a dispersing electric field at the end of the inner electrode.
Photoevaporation and Disk Dispersal
NASA Astrophysics Data System (ADS)
Gorti, Uma
2016-01-01
Protoplanetary disks are depleted of their mass on short timescales by viscous accretion, which removes both gas and solids, and by photoevaporation which removes mainly gas. Photoevaporation may facilitate planetesimal formation by lowering the gas/dust mass ratio in disks. Disk dispersal sets constraints on planet formation timescales, and by controlling the availability of gas determines the type of planets that form in the disk. Photoevaporative wind mass loss rates are theoretically estimated to range from ~ 10-10 to 10-8 M ⊙, and disk lifetimes are typically ~ few Myr.
Solitonization of a dispersive wave.
Braud, F; Conforti, M; Cassez, A; Mussot, A; Kudlinski, A
2016-04-01
We report the observation of a nonlinear propagation scenario in which a dispersive wave is transformed into a fundamental soliton in an axially varying optical fiber. The dispersive wave is initially emitted in the normal dispersion region and the fiber properties change longitudinally so that the dispersion becomes anomalous at the dispersive wave wavelength, which allows it to be transformed into a soliton. The solitonic nature of the field is demonstrated by solving the direct Zakharov-Shabat scattering problem. Experimental characterization performed in spectral and temporal domains show evidence of the solitonization process in an axially varying photonic crystal fiber. PMID:27192249
Local volume-time averaged equations of motion for dispersed, turbulent, multiphase flows
Sha, W.T.; Slattery, J.C.
1980-11-01
In most flows of liquids and their vapors, the phases are dispersed randomly in both space and time. These dispersed flows can be described only statistically or in terms of averages. Local volume-time averaging is used here to derive a self-consistent set of equations governing momentum and energy transfer in dispersed, turbulent, multiphase flows. The empiricisms required for use with these equations are the subject of current research.
Limited dispersal, deleterious mutations and the evolution of sex
Peck, J.R.
1996-03-01
This study presents a mathematical model that allows for some offspring to be dispersed at random, while others stay close to their mothers. A single genetic locus is assumed to control fertility, and this locus is subject to the occurrence of deletions mutations. It is shown that, at equilibrium, the frequency of deleterious mutations in the population is inversely related to the rate of dispersal. The results also show that sexual reproduction can lead to a decrease in the equilibrium frequency of deleterious mutations. The reason for this relationship is that sex involves the dispersal of genetic material, and thus, like the dispersal of offspring, sex enhances competition among adults. The model is described using the example of a hermaphroditic plant population. However, the results should apply to animal populations as well. 36 refs., 1 fig.
Dispersal of a defensive symbiont depends on contact between hosts, host health, and host size.
Hopkins, Skylar R; Boyle, Lindsey J; Belden, Lisa K; Wojdak, Jeremy M
2015-10-01
Symbiont dispersal is necessary for the maintenance of defense mutualisms in space and time, and the distribution of symbionts among hosts should be intricately tied to symbiont dispersal behaviors. However, we know surprisingly little about how most defensive symbionts find and choose advantageous hosts or what cues trigger symbionts to disperse from their current hosts. In a series of six experiments, we explored the dispersal ecology of an oligochaete worm (Chaetogaster limnaei) that protects snail hosts from infection by larval trematode parasites. Specifically, we determined the factors that affected net symbiont dispersal from a current "donor" host to a new "receiver" host. Symbionts rarely dispersed unless hosts directly came in contact with one another. However, symbionts overcame their reluctance to disperse across the open environment if the donor host died. When hosts came in direct contact, net symbiont dispersal varied with both host size and trematode infection status, whereas symbiont density did not influence the probability of symbiont dispersal. Together, these experiments show that symbiont dispersal is not a constant, random process, as is often assumed in symbiont dispersal models, but rather the probability of dispersal varies with ecological conditions and among individual hosts. The observed heterogeneity in dispersal rates among hosts may help to explain symbiont aggregation among snail hosts in nature. PMID:25964062
SMED - Sulphur MEditerranean Dispersion
NASA Astrophysics Data System (ADS)
Salerno, Giuseppe G.; Sellitto, Pasquale; Corradini, Stefano; Di Sarra, Alcide Giorgio; Merucci, Luca; Caltabiano, Tommaso; La Spina, Alessandro
2016-04-01
Emissions of volcanic gases and particles can have profound impacts on terrestrial environment, atmospheric composition, climate forcing, and then on human health at various temporal and spatial scales. Volcanic emissions have been identified as one of the largest sources of uncertainty in our understanding of recent climate change trends. In particular, a primary role is acted by sulphur dioxide emission due to its conversion to volcanic sulphate aerosol via atmospheric oxidation. Aerosols may play a key role in the radiative budget and then in photochemistry and tropospheric composition. Mt. Etna is one of the most prodigious and persistent emitters of gasses and particles on Earth, accounting for about 10% of global average volcanic emission of CO2 and SO2. Its sulphur emissions stand for 0.7 × 106 t S/yr9 and then about 10 times bigger than anthropogenic sulphur emissions in the Mediterranean area. Centrepiece of the SMED project is to advance the understanding of volcanogenic sulphur dioxide and sulphate aerosol particles dispersion and radiative impact on the downwind Mediterranean region by an integrated approach between ground- and space-based observations and modelling. Research is addressed by exploring the potential relationship between proximal SO2 flux and aerosol measured remotely in the volcanic plume of Mt. Etna between 2000 and 2014 and distal aerosol ground-based measurements in Lampedusa, Greece, and Malta from AERONET network. Ground data are combined with satellite multispectral polar and geostationary imagers able to detect and retrieve volcanic ash and SO2. The high repetition time of SEVIRI (15 minutes) will ensure the potential opportunity to follow the entire evolution of the volcanic cloud, while, the higher spatial resolution of MODIS (1x1 km2), are exploited for investigating the probability to retrieve volcanic SO2 abundances from passive degassing. Ground and space observations are complemented with atmospheric Lagrangian model
Johansen, Øistein; Reed, Mark; Bodsberg, Nils Rune
2015-04-15
This paper presents a new semi-empirical model for oil droplet size distributions generated by single breaking wave events. Empirical data was obtained from laboratory experiments with different crude oils at different stages of weathering. The paper starts with a review of the most commonly used model for natural dispersion, which is followed by a presentation of the laboratory study on oil droplet size distributions formed by breaking waves conducted by SINTEF on behalf of the NOAA/UNH Coastal Response Research Center. The next section presents the theoretical and empirical foundation for the new model. The model is based on dimensional analysis and contains two non-dimensional groups; the Weber and Reynolds number. The model was validated with data from a full scale experimental oil spill conducted in the Haltenbanken area offshore Norway in July 1982, as described in the last section of the paper. PMID:25752537
Random broadcast on random geometric graphs
Bradonjic, Milan; Elsasser, Robert; Friedrich, Tobias
2009-01-01
In this work, we consider the random broadcast time on random geometric graphs (RGGs). The classic random broadcast model, also known as push algorithm, is defined as: starting with one informed node, in each succeeding round every informed node chooses one of its neighbors uniformly at random and informs it. We consider the random broadcast time on RGGs, when with high probability: (i) RGG is connected, (ii) when there exists the giant component in RGG. We show that the random broadcast time is bounded by {Omicron}({radical} n + diam(component)), where diam(component) is a diameter of the entire graph, or the giant component, for the regimes (i), or (ii), respectively. In other words, for both regimes, we derive the broadcast time to be {Theta}(diam(G)), which is asymptotically optimal.
Quantumness, Randomness and Computability
NASA Astrophysics Data System (ADS)
Solis, Aldo; Hirsch, Jorge G.
2015-06-01
Randomness plays a central role in the quantum mechanical description of our interactions. We review the relationship between the violation of Bell inequalities, non signaling and randomness. We discuss the challenge in defining a random string, and show that algorithmic information theory provides a necessary condition for randomness using Borel normality. We close with a view on incomputablity and its implications in physics.
How random is a random vector?
NASA Astrophysics Data System (ADS)
Eliazar, Iddo
2015-12-01
Over 80 years ago Samuel Wilks proposed that the "generalized variance" of a random vector is the determinant of its covariance matrix. To date, the notion and use of the generalized variance is confined only to very specific niches in statistics. In this paper we establish that the "Wilks standard deviation" -the square root of the generalized variance-is indeed the standard deviation of a random vector. We further establish that the "uncorrelation index" -a derivative of the Wilks standard deviation-is a measure of the overall correlation between the components of a random vector. Both the Wilks standard deviation and the uncorrelation index are, respectively, special cases of two general notions that we introduce: "randomness measures" and "independence indices" of random vectors. In turn, these general notions give rise to "randomness diagrams"-tangible planar visualizations that answer the question: How random is a random vector? The notion of "independence indices" yields a novel measure of correlation for Lévy laws. In general, the concepts and results presented in this paper are applicable to any field of science and engineering with random-vectors empirical data.