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Sample records for quantum cluster size

  1. Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies

    International Nuclear Information System (INIS)

    Bankura, Arindam; Chandra, Amalendu

    2012-01-01

    Highlights: ► A theoretical study of hydroxide ion-water clusters is carried for varying cluster size and temperature. ► The structures of OH − (H 2 O) n are found out through quantum chemical calculations for n = 4, 8, 16 and 20. ► The finite temperature behavior of the clusters is studied through ab initio dynamical simulations. ► The spectral features of OH modes (deuterated) and their dependence on hydrogen bonding states of water are discussed. ► The mechanism and kinetics of proton transfer processes in these anionic clusters are also investigated. - Abstract: We have investigated the hydration structure and dynamics of OH − (H 2 O) n clusters (n = 4, 8, 16 and 20) by means of quantum chemical and ab initio molecular dynamics calculations. Quantum chemical calculations reveal that the solvation structure of the hydroxide ion transforms from three and four-coordinated surface states to five-coordinated interior state with increase in cluster size. Several other isomeric structures with energies not very different from the most stable isomer are also found. Ab initio simulations show that the most probable configurations at higher temperatures need not be the lowest energy isomeric structure. The rates of proton transfer in these clusters are found to be slower than that in bulk water. The vibrational spectral calculations reveal distinct features for free OH (deuterated) stretch modes of water in different hydrogen bonding states. Effects of temperature on the structural and dynamical properties are also investigated for the largest cluster considered here.

  2. Quantum-Size Dependence of the Energy for Vacancy Formation in Charged Small Metal Clusters. Drop Model

    Science.gov (United States)

    Pogosov, V. V.; Reva, V. I.

    2018-04-01

    Self-consistent computations of the monovacancy formation energy are performed for Na N , Mg N , and Al N (12 < N ≤ 168) spherical clusters in the drop model for stable jelly. Scenarios of the Schottky vacancy formation and "bubble vacancy blowing" are considered. It is shown that the asymptotic behavior of the size dependences of the energy for the vacancy formation by these two mechanisms is different and the difference between the characteristics of a charged and neutral cluster is entirely determined by the difference between the ionization potentials of clusters and the energies of electron attachment to them.

  3. Quantum size correction to the work function and the centroid of excess charge in positively ionized simple metal clusters

    Directory of Open Access Journals (Sweden)

    M. Payami

    2003-12-01

    Full Text Available  In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct position of the centroid of excess charge in positively charged simple metal clusters with different values . For this purpose, firstly we have calculated the self-consistent Kohn-Sham energies of neutral and singly-ionized clusters with sizes in the framework of local spin-density approximation and stabilized jellium model (SJM as well as simple jellium model (JM with rigid jellium. Secondly, we have fitted our results to the asymptotic ionization formulas both with and without the size correction to the work function. The results of fittings show that the formula containing the size correction predict a correct position of the centroid inside the jellium while the other predicts a false position, outside the jellium sphere.

  4. Quantum size correction to the work function and centroid of excess charge in positively ionized simple metal clusters

    International Nuclear Information System (INIS)

    Payami, M.

    2004-01-01

    In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct position of the centroid of excess charge in positively charged simple metal clusters with different r s values (2≤ r s ≥ 7). For this purpose, firstly we have calculated the self-consistent Kohn-Sham energies of neutral and singly-ionized clusters with sizes 2≤ N ≥100 in the framework of local spin-density approximation and stabilized jellium model as well as simple jellium model with rigid jellium. Secondly, we have fitted our results to the asymptotic ionization formulas both with and without the size correction to the work function. The results of fittings show that the formula containing the size correction predict a correct position of the centroid inside the jellium while the other predicts a false position, outside the jellium sphere

  5. Quantum cluster algebras and quantum nilpotent algebras

    Science.gov (United States)

    Goodearl, Kenneth R.; Yakimov, Milen T.

    2014-01-01

    A major direction in the theory of cluster algebras is to construct (quantum) cluster algebra structures on the (quantized) coordinate rings of various families of varieties arising in Lie theory. We prove that all algebras in a very large axiomatically defined class of noncommutative algebras possess canonical quantum cluster algebra structures. Furthermore, they coincide with the corresponding upper quantum cluster algebras. We also establish analogs of these results for a large class of Poisson nilpotent algebras. Many important families of coordinate rings are subsumed in the class we are covering, which leads to a broad range of applications of the general results to the above-mentioned types of problems. As a consequence, we prove the Berenstein–Zelevinsky conjecture [Berenstein A, Zelevinsky A (2005) Adv Math 195:405–455] for the quantized coordinate rings of double Bruhat cells and construct quantum cluster algebra structures on all quantum unipotent groups, extending the theorem of Geiß et al. [Geiß C, et al. (2013) Selecta Math 19:337–397] for the case of symmetric Kac–Moody groups. Moreover, we prove that the upper cluster algebras of Berenstein et al. [Berenstein A, et al. (2005) Duke Math J 126:1–52] associated with double Bruhat cells coincide with the corresponding cluster algebras. PMID:24982197

  6. Size selected metal clusters

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. The Optical Absorption Spectra of Small Silver Clusters (5-11) ... Soft Landing and Fragmentation of Small Clusters Deposited in Noble-Gas Films. Harbich, W.; Fedrigo, S.; Buttet, J. Phys. Rev. B 1998, 58, 7428. CO combustion on supported gold clusters. Arenz M ...

  7. Quantum annealing for combinatorial clustering

    Science.gov (United States)

    Kumar, Vaibhaw; Bass, Gideon; Tomlin, Casey; Dulny, Joseph

    2018-02-01

    Clustering is a powerful machine learning technique that groups "similar" data points based on their characteristics. Many clustering algorithms work by approximating the minimization of an objective function, namely the sum of within-the-cluster distances between points. The straightforward approach involves examining all the possible assignments of points to each of the clusters. This approach guarantees the solution will be a global minimum; however, the number of possible assignments scales quickly with the number of data points and becomes computationally intractable even for very small datasets. In order to circumvent this issue, cost function minima are found using popular local search-based heuristic approaches such as k-means and hierarchical clustering. Due to their greedy nature, such techniques do not guarantee that a global minimum will be found and can lead to sub-optimal clustering assignments. Other classes of global search-based techniques, such as simulated annealing, tabu search, and genetic algorithms, may offer better quality results but can be too time-consuming to implement. In this work, we describe how quantum annealing can be used to carry out clustering. We map the clustering objective to a quadratic binary optimization problem and discuss two clustering algorithms which are then implemented on commercially available quantum annealing hardware, as well as on a purely classical solver "qbsolv." The first algorithm assigns N data points to K clusters, and the second one can be used to perform binary clustering in a hierarchical manner. We present our results in the form of benchmarks against well-known k-means clustering and discuss the advantages and disadvantages of the proposed techniques.

  8. Quantum cluster algebra structures on quantum nilpotent algebras

    CERN Document Server

    Goodearl, K R

    2017-01-01

    All algebras in a very large, axiomatically defined class of quantum nilpotent algebras are proved to possess quantum cluster algebra structures under mild conditions. Furthermore, it is shown that these quantum cluster algebras always equal the corresponding upper quantum cluster algebras. Previous approaches to these problems for the construction of (quantum) cluster algebra structures on (quantized) coordinate rings arising in Lie theory were done on a case by case basis relying on the combinatorics of each concrete family. The results of the paper have a broad range of applications to these problems, including the construction of quantum cluster algebra structures on quantum unipotent groups and quantum double Bruhat cells (the Berenstein-Zelevinsky conjecture), and treat these problems from a unified perspective. All such applications also establish equality between the constructed quantum cluster algebras and their upper counterparts.

  9. Cluster dynamics at different cluster size and incident laser wavelengths

    International Nuclear Information System (INIS)

    Desai, Tara; Bernardinello, Andrea

    2002-01-01

    X-ray emission spectra from aluminum clusters of diameter -0.4 μm and gold clusters of dia. ∼1.25 μm are experimentally studied by irradiating the cluster foil targets with 1.06 μm laser, 10 ns (FWHM) at an intensity ∼10 12 W/cm 2 . Aluminum clusters show a different spectra compared to bulk material whereas gold cluster evolve towards bulk gold. Experimental data are analyzed on the basis of cluster dimension, laser wavelength and pulse duration. PIC simulations are performed to study the behavior of clusters at higher intensity I≥10 17 W/cm 2 for different size of the clusters irradiated at different laser wavelengths. Results indicate the dependence of cluster dynamics on cluster size and incident laser wavelength

  10. Atomically precise cluster catalysis towards quantum controlled catalysts

    International Nuclear Information System (INIS)

    Watanabe, Yoshihide

    2014-01-01

    Catalysis of atomically precise clusters supported on a substrate is reviewed in relation to the type of reactions. The catalytic activity of supported clusters has generally been discussed in terms of electronic structure. Several lines of evidence have indicated that the electronic structure of clusters and the geometry of clusters on a support, including the accompanying cluster-support interaction, are strongly correlated with catalytic activity. The electronic states of small clusters would be easily affected by cluster–support interactions. Several studies have suggested that it is possible to tune the electronic structure through atomic control of the cluster size. It is promising to tune not only the number of cluster atoms, but also the hybridization between the electronic states of the adsorbed reactant molecules and clusters in order to realize a quantum-controlled catalyst. (review)

  11. Double-partition Quantum Cluster Algebras

    DEFF Research Database (Denmark)

    Jakobsen, Hans Plesner; Zhang, Hechun

    2012-01-01

    A family of quantum cluster algebras is introduced and studied. In general, these algebras are new, but sub-classes have been studied previously by other authors. The algebras are indexed by double parti- tions or double flag varieties. Equivalently, they are indexed by broken lines L. By grouping...... together neighboring mutations into quantum line mutations we can mutate from the cluster algebra of one broken line to another. Compatible pairs can be written down. The algebras are equal to their upper cluster algebras. The variables of the quantum seeds are given by elements of the dual canonical basis....

  12. Relative efficiency and sample size for cluster randomized trials with variable cluster sizes.

    Science.gov (United States)

    You, Zhiying; Williams, O Dale; Aban, Inmaculada; Kabagambe, Edmond Kato; Tiwari, Hemant K; Cutter, Gary

    2011-02-01

    The statistical power of cluster randomized trials depends on two sample size components, the number of clusters per group and the numbers of individuals within clusters (cluster size). Variable cluster sizes are common and this variation alone may have significant impact on study power. Previous approaches have taken this into account by either adjusting total sample size using a designated design effect or adjusting the number of clusters according to an assessment of the relative efficiency of unequal versus equal cluster sizes. This article defines a relative efficiency of unequal versus equal cluster sizes using noncentrality parameters, investigates properties of this measure, and proposes an approach for adjusting the required sample size accordingly. We focus on comparing two groups with normally distributed outcomes using t-test, and use the noncentrality parameter to define the relative efficiency of unequal versus equal cluster sizes and show that statistical power depends only on this parameter for a given number of clusters. We calculate the sample size required for an unequal cluster sizes trial to have the same power as one with equal cluster sizes. Relative efficiency based on the noncentrality parameter is straightforward to calculate and easy to interpret. It connects the required mean cluster size directly to the required sample size with equal cluster sizes. Consequently, our approach first determines the sample size requirements with equal cluster sizes for a pre-specified study power and then calculates the required mean cluster size while keeping the number of clusters unchanged. Our approach allows adjustment in mean cluster size alone or simultaneous adjustment in mean cluster size and number of clusters, and is a flexible alternative to and a useful complement to existing methods. Comparison indicated that we have defined a relative efficiency that is greater than the relative efficiency in the literature under some conditions. Our measure

  13. Ethical implications of excessive cluster sizes in cluster randomised trials.

    Science.gov (United States)

    Hemming, Karla; Taljaard, Monica; Forbes, Gordon; Eldridge, Sandra M; Weijer, Charles

    2018-02-20

    The cluster randomised trial (CRT) is commonly used in healthcare research. It is the gold-standard study design for evaluating healthcare policy interventions. A key characteristic of this design is that as more participants are included, in a fixed number of clusters, the increase in achievable power will level off. CRTs with cluster sizes that exceed the point of levelling-off will have excessive numbers of participants, even if they do not achieve nominal levels of power. Excessively large cluster sizes may have ethical implications due to exposing trial participants unnecessarily to the burdens of both participating in the trial and the potential risks of harm associated with the intervention. We explore these issues through the use of two case studies. Where data are routinely collected, available at minimum cost and the intervention poses low risk, the ethical implications of excessively large cluster sizes are likely to be low (case study 1). However, to maximise the social benefit of the study, identification of excessive cluster sizes can allow for prespecified and fully powered secondary analyses. In the second case study, while there is no burden through trial participation (because the outcome data are routinely collected and non-identifiable), the intervention might be considered to pose some indirect risk to patients and risks to the healthcare workers. In this case study it is therefore important that the inclusion of excessively large cluster sizes is justifiable on other grounds (perhaps to show sustainability). In any randomised controlled trial, including evaluations of health policy interventions, it is important to minimise the burdens and risks to participants. Funders, researchers and research ethics committees should be aware of the ethical issues of excessively large cluster sizes in cluster trials. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is

  14. CLUSTER DYNAMICS LARGELY SHAPES PROTOPLANETARY DISK SIZES

    Energy Technology Data Exchange (ETDEWEB)

    Vincke, Kirsten; Pfalzner, Susanne, E-mail: kvincke@mpifr-bonn.mpg.de [Max Planck Institute for Radio Astronomy, Auf dem Hügel 69, D-53121 Bonn (Germany)

    2016-09-01

    To what degree the cluster environment influences the sizes of protoplanetary disks surrounding young stars is still an open question. This is particularly true for the short-lived clusters typical for the solar neighborhood, in which the stellar density and therefore the influence of the cluster environment change considerably over the first 10 Myr. In previous studies, the effect of the gas on the cluster dynamics has often been neglected; this is remedied here. Using the code NBody6++, we study the stellar dynamics in different developmental phases—embedded, expulsion, and expansion—including the gas, and quantify the effect of fly-bys on the disk size. We concentrate on massive clusters (M {sub cl} ≥ 10{sup 3}–6 ∗ 10{sup 4} M {sub Sun}), which are representative for clusters like the Orion Nebula Cluster (ONC) or NGC 6611. We find that not only the stellar density but also the duration of the embedded phase matters. The densest clusters react fastest to the gas expulsion and drop quickly in density, here 98% of relevant encounters happen before gas expulsion. By contrast, disks in sparser clusters are initially less affected, but because these clusters expand more slowly, 13% of disks are truncated after gas expulsion. For ONC-like clusters, we find that disks larger than 500 au are usually affected by the environment, which corresponds to the observation that 200 au-sized disks are common. For NGC 6611-like clusters, disk sizes are cut-down on average to roughly 100 au. A testable hypothesis would be that the disks in the center of NGC 6611 should be on average ≈20 au and therefore considerably smaller than those in the ONC.

  15. Structural stability of nano-sized clusters

    NARCIS (Netherlands)

    De Hosson, JTM; Palasantzas, G; Vystavel, T; Koch, S; Ovidko,; Pande, CS; Krishnamoorti, R; Lavernia, E; Skandan, G

    2004-01-01

    This contribution presents challenges to control the microstructure in nano-structured materials via a relatively new approach, i.e. using a so-called nanocluster source. An important aspect is that the cluster size distribution is monodisperse and that the kinetic energy of the clusters during

  16. Hydration dynamics in water clusters via quantum molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, Budapest 112, P. O. Box 32, H-1518 (Hungary)

    2014-05-28

    We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron. The project focuses on the time evolution of the clusters following two processes, electron attachment to neutral equilibrated water clusters and electron detachment from an equilibrated water cluster anion. The relaxation dynamics is significantly different in the two processes, most notably restoring the equilibrium final state is less effective after electron attachment. Nevertheless, in both scenarios only minor cluster size dependence is observed. Significantly different relaxation patterns characterize electron detachment for interior and surface state clusters, interior state clusters relaxing significantly faster. This observation may indicate a potential way to distinguish surface state and interior state water cluster anion isomers experimentally. A comparison of equilibrium and non-equilibrium trajectories suggests that linear response theory breaks down for electron attachment at 200 K, but the results converge to reasonable agreement at higher temperatures. Relaxation following electron detachment clearly belongs to the linear regime. Cluster relaxation was also investigated using two different computational models, one preferring cavity type interior states for the excess electron in bulk water, while the other simulating non-cavity structure. While the cavity model predicts appearance of several different hydrated electron isomers in agreement with experiment, the non-cavity model locates only cluster anions with interior excess electron distribution. The present simulations show that surface isomers computed with the cavity predicting potential show similar dynamical behavior to the interior clusters of

  17. Quantum picturalism for topological cluster-state computing

    International Nuclear Information System (INIS)

    Horsman, Clare

    2011-01-01

    Topological quantum computing (QC) is a way of allowing precise quantum computations to run on noisy and imperfect hardware. One implementation uses surface codes created by forming defects in a highly-entangled cluster state. Such a method of computing is a leading candidate for large-scale QC. However, there has been a lack of sufficiently powerful high-level languages to describe computing in this form without resorting to single-qubit operations, which quickly become prohibitively complex as the system size increases. In this paper, we apply the category-theoretic work of Abramsky and Coecke to the topological cluster-state model of QC to give a high-level graphical language that enables direct translation between quantum processes and physical patterns of measurement in a computer-a 'compiler language'. We give the equivalence between the graphical and topological information flows, and show the applicable rewrite algebra for this computing model. We show that this gives us a native graphical language for the design and analysis of topological quantum algorithms, and finish by discussing the possibilities for automating this process on a large scale.

  18. Re-estimating sample size in cluster randomized trials with active recruitment within clusters

    NARCIS (Netherlands)

    van Schie, Sander; Moerbeek, Mirjam

    2014-01-01

    Often only a limited number of clusters can be obtained in cluster randomised trials, although many potential participants can be recruited within each cluster. Thus, active recruitment is feasible within the clusters. To obtain an efficient sample size in a cluster randomised trial, the cluster

  19. A novel clustering algorithm based on quantum games

    International Nuclear Information System (INIS)

    Li Qiang; He Yan; Jiang Jingping

    2009-01-01

    Enormous successes have been made by quantum algorithms during the last decade. In this paper, we combine the quantum game with the problem of data clustering, and then develop a quantum-game-based clustering algorithm, in which data points in a dataset are considered as players who can make decisions and implement quantum strategies in quantum games. After each round of a quantum game, each player's expected payoff is calculated. Later, he uses a link-removing-and-rewiring (LRR) function to change his neighbors and adjust the strength of links connecting to them in order to maximize his payoff. Further, algorithms are discussed and analyzed in two cases of strategies, two payoff matrixes and two LRR functions. Consequently, the simulation results have demonstrated that data points in datasets are clustered reasonably and efficiently, and the clustering algorithms have fast rates of convergence. Moreover, the comparison with other algorithms also provides an indication of the effectiveness of the proposed approach.

  20. Hybrid cluster state proposal for a quantum game

    International Nuclear Information System (INIS)

    Paternostro, M; Tame, M S; Kim, M S

    2005-01-01

    We propose an experimental implementation of a quantum game algorithm in a hybrid scheme combining the quantum circuit approach and the cluster state model. An economical cluster configuration is suggested to embody a quantum version of the Prisoners' Dilemma. Our proposal is shown to be within the experimental state of the art and can be realized with existing technology.The effects of relevant experimental imperfections are also carefully examined

  1. Linked cluster expansions for open quantum systems on a lattice

    Science.gov (United States)

    Biella, Alberto; Jin, Jiasen; Viyuela, Oscar; Ciuti, Cristiano; Fazio, Rosario; Rossini, Davide

    2018-01-01

    We propose a generalization of the linked-cluster expansions to study driven-dissipative quantum lattice models, directly accessing the thermodynamic limit of the system. Our method leads to the evaluation of the desired extensive property onto small connected clusters of a given size and topology. We first test this approach on the isotropic spin-1/2 Hamiltonian in two dimensions, where each spin is coupled to an independent environment that induces incoherent spin flips. Then we apply it to the study of an anisotropic model displaying a dissipative phase transition from a magnetically ordered to a disordered phase. By means of a Padé analysis on the series expansions for the average magnetization, we provide a viable route to locate the phase transition and to extrapolate the critical exponent for the magnetic susceptibility.

  2. Hierarchical modeling of cluster size in wildlife surveys

    Science.gov (United States)

    Royle, J. Andrew

    2008-01-01

    Clusters or groups of individuals are the fundamental unit of observation in many wildlife sampling problems, including aerial surveys of waterfowl, marine mammals, and ungulates. Explicit accounting of cluster size in models for estimating abundance is necessary because detection of individuals within clusters is not independent and detectability of clusters is likely to increase with cluster size. This induces a cluster size bias in which the average cluster size in the sample is larger than in the population at large. Thus, failure to account for the relationship between delectability and cluster size will tend to yield a positive bias in estimates of abundance or density. I describe a hierarchical modeling framework for accounting for cluster-size bias in animal sampling. The hierarchical model consists of models for the observation process conditional on the cluster size distribution and the cluster size distribution conditional on the total number of clusters. Optionally, a spatial model can be specified that describes variation in the total number of clusters per sample unit. Parameter estimation, model selection, and criticism may be carried out using conventional likelihood-based methods. An extension of the model is described for the situation where measurable covariates at the level of the sample unit are available. Several candidate models within the proposed class are evaluated for aerial survey data on mallard ducks (Anas platyrhynchos).

  3. Study of Cluster-size Effect on Damage Formation

    International Nuclear Information System (INIS)

    Aoki, Takaaki; Seki, Toshio; Nakai, Atsuko; Matsuo, Jiro; Takaoka, Gikan

    2003-01-01

    Computer simulation and experiments were performed in order to understand the effect of cluster size on damage formation. Results of molecular dynamics simulations of cluster impact on solid targets derived the model function, which explains the relationship among cluster size, incident energy and number of displacements. On the other hand, time of flight mass measurement system was installed a cluster irradiation system, so that cluster ion beam which cluster size distribution is well known can be irradiated on the target. The damage properties under various cluster irradiation conditions were examined using RBS. The results from computer simulations and experiments showed good agreements with each other, which suggests that irradiation damage by cluster ion beam can be controlled by selecting cluster size distribution and incident energy

  4. Unequal cluster sizes in stepped-wedge cluster randomised trials: a systematic review.

    Science.gov (United States)

    Kristunas, Caroline; Morris, Tom; Gray, Laura

    2017-11-15

    To investigate the extent to which cluster sizes vary in stepped-wedge cluster randomised trials (SW-CRT) and whether any variability is accounted for during the sample size calculation and analysis of these trials. Any, not limited to healthcare settings. Any taking part in an SW-CRT published up to March 2016. The primary outcome is the variability in cluster sizes, measured by the coefficient of variation (CV) in cluster size. Secondary outcomes include the difference between the cluster sizes assumed during the sample size calculation and those observed during the trial, any reported variability in cluster sizes and whether the methods of sample size calculation and methods of analysis accounted for any variability in cluster sizes. Of the 101 included SW-CRTs, 48% mentioned that the included clusters were known to vary in size, yet only 13% of these accounted for this during the calculation of the sample size. However, 69% of the trials did use a method of analysis appropriate for when clusters vary in size. Full trial reports were available for 53 trials. The CV was calculated for 23 of these: the median CV was 0.41 (IQR: 0.22-0.52). Actual cluster sizes could be compared with those assumed during the sample size calculation for 14 (26%) of the trial reports; the cluster sizes were between 29% and 480% of that which had been assumed. Cluster sizes often vary in SW-CRTs. Reporting of SW-CRTs also remains suboptimal. The effect of unequal cluster sizes on the statistical power of SW-CRTs needs further exploration and methods appropriate to studies with unequal cluster sizes need to be employed. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2017. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

  5. Blind Quantum Signature with Controlled Four-Particle Cluster States

    Science.gov (United States)

    Li, Wei; Shi, Jinjing; Shi, Ronghua; Guo, Ying

    2017-08-01

    A novel blind quantum signature scheme based on cluster states is introduced. Cluster states are a type of multi-qubit entangled states and it is more immune to decoherence than other entangled states. The controlled four-particle cluster states are created by acting controlled-Z gate on particles of four-particle cluster states. The presented scheme utilizes the above entangled states and simplifies the measurement basis to generate and verify the signature. Security analysis demonstrates that the scheme is unconditional secure. It can be employed to E-commerce systems in quantum scenario.

  6. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

    Science.gov (United States)

    Turi, László

    2016-04-01

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

  7. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

    Energy Technology Data Exchange (ETDEWEB)

    Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, P.O. Box 32, H-1518 Budapest 112 (Hungary)

    2016-04-21

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

  8. Plasmon enhanced silver quantum cluster fluorescence for biochemical applications

    DEFF Research Database (Denmark)

    Bernard, S.; Kutter, J.P.; Mogensen, Klaus Bo

    2014-01-01

    Fluorescence microscopy of individual silver quantum clusters on the surface of silver nanoparticles reveals strong photoactivated emission under blue light excitation [1-4]. In this work, silver nanoparticles are produced by annealing silver thin films deposited on a glass substrate and silver q...... purposes. It was found, that in presence of a strong nucleophile (such as CN-), silver quantum clusters are dissolved into non-fluorescing AgCN complexes, resulting in a fast and observable decrease of the fluorescent signal....

  9. Quantum-dot cluster-state computing with encoded qubits

    International Nuclear Information System (INIS)

    Weinstein, Yaakov S.; Hellberg, C. Stephen; Levy, Jeremy

    2005-01-01

    A class of architectures is advanced for cluster-state quantum computation using quantum dots. These architectures include using single and multiple dots as logical qubits. Special attention is given to supercoherent qubits introduced by Bacon et al. [Phys. Rev. Lett. 87, 247902 (2001)] for which we discuss the effects of various errors and present a means of error protection

  10. Uniform deposition of size-selected clusters using Lissajous scanning

    International Nuclear Information System (INIS)

    Beniya, Atsushi; Watanabe, Yoshihide; Hirata, Hirohito

    2016-01-01

    Size-selected clusters can be deposited on the surface using size-selected cluster ion beams. However, because of the cross-sectional intensity distribution of the ion beam, it is difficult to define the coverage of the deposited clusters. The aggregation probability of the cluster depends on coverage, whereas cluster size on the surface depends on the position, despite the size-selected clusters are deposited. It is crucial, therefore, to deposit clusters uniformly on the surface. In this study, size-selected clusters were deposited uniformly on surfaces by scanning the cluster ions in the form of Lissajous pattern. Two sets of deflector electrodes set in orthogonal directions were placed in front of the sample surface. Triangular waves were applied to the electrodes with an irrational frequency ratio to ensure that the ion trajectory filled the sample surface. The advantages of this method are simplicity and low cost of setup compared with raster scanning method. The authors further investigated CO adsorption on size-selected Pt n (n = 7, 15, 20) clusters uniformly deposited on the Al 2 O 3 /NiAl(110) surface and demonstrated the importance of uniform deposition.

  11. Uniform deposition of size-selected clusters using Lissajous scanning

    Energy Technology Data Exchange (ETDEWEB)

    Beniya, Atsushi; Watanabe, Yoshihide, E-mail: e0827@mosk.tytlabs.co.jp [Toyota Central R& D Labs., Inc., 41-1 Yokomichi, Nagakute, Aichi 480-1192 (Japan); Hirata, Hirohito [Toyota Motor Corporation, 1200 Mishuku, Susono, Shizuoka 410-1193 (Japan)

    2016-05-15

    Size-selected clusters can be deposited on the surface using size-selected cluster ion beams. However, because of the cross-sectional intensity distribution of the ion beam, it is difficult to define the coverage of the deposited clusters. The aggregation probability of the cluster depends on coverage, whereas cluster size on the surface depends on the position, despite the size-selected clusters are deposited. It is crucial, therefore, to deposit clusters uniformly on the surface. In this study, size-selected clusters were deposited uniformly on surfaces by scanning the cluster ions in the form of Lissajous pattern. Two sets of deflector electrodes set in orthogonal directions were placed in front of the sample surface. Triangular waves were applied to the electrodes with an irrational frequency ratio to ensure that the ion trajectory filled the sample surface. The advantages of this method are simplicity and low cost of setup compared with raster scanning method. The authors further investigated CO adsorption on size-selected Pt{sub n} (n = 7, 15, 20) clusters uniformly deposited on the Al{sub 2}O{sub 3}/NiAl(110) surface and demonstrated the importance of uniform deposition.

  12. Size dependent magnetism of mass selected deposited transition metal clusters

    International Nuclear Information System (INIS)

    Lau, T.

    2002-05-01

    The size dependent magnetic properties of small iron clusters deposited on ultrathin Ni/Cu(100) films have been studied with circularly polarised synchrotron radiation. For X-ray magnetic circular dichroism studies, the magnetic moments of size selected clusters were aligned perpendicular to the sample surface. Exchange coupling of the clusters to the ultrathin Ni/Cu(100) film determines the orientation of their magnetic moments. All clusters are coupled ferromagnetically to the underlayer. With the use of sum rules, orbital and spin magnetic moments as well as their ratios have been extracted from X-ray magnetic circular dichroism spectra. The ratio of orbital to spin magnetic moments varies considerably as a function of cluster size, reflecting the dependence of magnetic properties on cluster size and geometry. These variations can be explained in terms of a strongly size dependent orbital moment. Both orbital and spin magnetic moments are significantly enhanced in small clusters as compared to bulk iron, although this effect is more pronounced for the spin moment. Magnetic properties of deposited clusters are governed by the interplay of cluster specific properties on the one hand and cluster-substrate interactions on the other hand. Size dependent variations of magnetic moments are modified upon contact with the substrate. (orig.)

  13. Effects of solvation shells and cluster size on the reaction of aluminum clusters with water

    Directory of Open Access Journals (Sweden)

    Weiwei Mou

    2011-12-01

    Full Text Available Reaction of aluminum clusters, Aln (n = 16, 17 and 18, with liquid water is investigated using quantum molecular dynamics simulations, which show rapid production of hydrogen molecules assisted by proton transfer along a chain of hydrogen bonds (H-bonds between water molecules, i.e. Grotthuss mechanism. The simulation results provide answers to two unsolved questions: (1 What is the role of a solvation shell formed by non-reacting H-bonds surrounding the H-bond chain; and (2 whether the high size-selectivity observed in gas-phase Aln-water reaction persists in liquid phase? First, the solvation shell is found to play a crucial role in facilitating proton transfer and hence H2 production. Namely, it greatly modifies the energy barrier, generally to much lower values (< 0.1 eV. Second, we find that H2 production by Aln in liquid water does not depend strongly on the cluster size, in contrast to the existence of magic numbers in gas-phase reaction. This paper elucidates atomistic mechanisms underlying these observations.

  14. The energetics and structure of nickel clusters: Size dependence

    International Nuclear Information System (INIS)

    Cleveland, C.L.; Landman, U.

    1991-01-01

    The energetics of nickel clusters over a broad size range are explored within the context of the many-body potentials obtained via the embedded atom method. Unconstrained local minimum energy configurations are found for single crystal clusters consisting of various truncations of the cube or octahedron, with and without (110) faces, as well as some monotwinnings of these. We also examine multitwinned structures such as icosahedra and various truncations of the decahedron, such as those of Ino and Marks. These clusters range in size from 142 to over 5000 atoms. As in most such previous studies, such as those on Lennard-Jones systems, we find that icosahedral clusters are favored for the smallest cluster sizes and that Marks' decahedra are favored for intermediate sizes (all our atomic systems larger than about 2300 atoms). Of course very large clusters will be single crystal face-centered-cubic (fcc) polyhedra: the onset of optimally stable single-crystal nickel clusters is estimated to occur at 17 000 atoms. We find, via comparisons to results obtained via atomistic calculations, that simple macroscopic expressions using accurate surface, strain, and twinning energies can usefully predict energy differences between different structures even for clusters of much smaller size than expected. These expressions can be used to assess the relative energetic merits of various structural motifs and their dependence on cluster size

  15. Large size self-assembled quantum rings: quantum size effect and modulation on the surface diffusion.

    Science.gov (United States)

    Tong, Cunzhu; Yoon, Soon Fatt; Wang, Lijun

    2012-09-24

    We demonstrate experimentally the submicron size self-assembled (SA) GaAs quantum rings (QRs) by quantum size effect (QSE). An ultrathin In0.1 Ga0.9As layer with different thickness is deposited on the GaAs to modulate the surface nucleus diffusion barrier, and then the SA QRs are grown. It is found that the density of QRs is affected significantly by the thickness of inserted In0.1 Ga0.9As, and the diffusion barrier modulation reflects mainly on the first five monolayer . The physical mechanism behind is discussed. The further analysis shows that about 160 meV decrease in diffusion barrier can be achieved, which allows the SA QRs with density of as low as one QR per 6 μm2. Finally, the QRs with diameters of 438 nm and outer diameters of 736 nm are fabricated using QSE.

  16. Size estimates of nobel gas clusters by Rayleigh scattering experiments

    Institute of Scientific and Technical Information of China (English)

    Pinpin Zhu (朱频频); Guoquan Ni (倪国权); Zhizhan Xu (徐至展)

    2003-01-01

    Noble gases (argon, krypton, and xenon) are puffed into vacuum through a nozzle to produce clusters for studying laser-cluster interactions. Good estimates of the average size of the argon, krypton and xenon clusters are made by carrying out a series of Rayleigh scattering experiments. In the experiments, we have found that the scattered signal intensity varied greatly with the opening area of the pulsed valve. A new method is put forward to choose the appropriate scattered signal and measure the size of Kr cluster.

  17. Cluster size matters: Size-driven performance of subnanometer clusters in catalysis, electrocatalysis and Li-air batteries

    Science.gov (United States)

    Vajda, Stefan

    2015-03-01

    This paper discusses the strongly size-dependent performance of subnanometer cluster based catalysts in 1) heterogeneous catalysis, 2) electrocatalysis and 3) Li-air batteries. The experimental studies are based on I. fabrication of ultrasmall clusters with atomic precision control of particle size and their deposition on oxide and carbon based supports; II. test of performance, III. in situand ex situ X-ray characterization of cluster size, shape and oxidation state; and IV.electron microscopies. Heterogeneous catalysis. The pronounced effect of cluster size and support on the performance of the catalyst (catalyst activity and the yield of Cn products) will be illustrated on the example of nickel and cobalt clusters in Fischer-Tropsch reaction. Electrocatalysis. The study of the oxygen evolution reaction (OER) on size-selected palladium clusters supported on ultrananocrystalline diamond show pronounced size effects. While Pd4 clusters show no reaction, Pd6 and Pd17 clusters are among the most active catalysts known (in in terms of turnover rate per Pd atom). The system (soft-landed Pd4, Pd6, or Pd17 clusters on an UNCD Si coated electrode) shows stable electrochemical potentials over several cycles, and the characterization of the electrodes show no evidence for evolution or dissolution of either the support Theoretical calculations suggest that this striking difference may be a demonstration that bridging Pd-Pd sites, which are only present in three-dimensional clusters, are active for the oxygen evolution reaction in Pd6O6. Li-air batteries. The studies show that sub-nm silver clusters have dramatic size-dependent effect on the lowering of the overpotential, charge capacity, morphology of the discharge products, as well as on the morphology of the nm size building blocks of the discharge products. The results suggest that by precise control of the active surface sites on the cathode, the performance of Li-air cells can be significantly improved

  18. Architectural design for a topological cluster state quantum computer

    International Nuclear Information System (INIS)

    Devitt, Simon J; Munro, William J; Nemoto, Kae; Fowler, Austin G; Stephens, Ashley M; Greentree, Andrew D; Hollenberg, Lloyd C L

    2009-01-01

    The development of a large scale quantum computer is a highly sought after goal of fundamental research and consequently a highly non-trivial problem. Scalability in quantum information processing is not just a problem of qubit manufacturing and control but it crucially depends on the ability to adapt advanced techniques in quantum information theory, such as error correction, to the experimental restrictions of assembling qubit arrays into the millions. In this paper, we introduce a feasible architectural design for large scale quantum computation in optical systems. We combine the recent developments in topological cluster state computation with the photonic module, a simple chip-based device that can be used as a fundamental building block for a large-scale computer. The integration of the topological cluster model with this comparatively simple operational element addresses many significant issues in scalable computing and leads to a promising modular architecture with complete integration of active error correction, exhibiting high fault-tolerant thresholds.

  19. Control of cluster ion sizes for efficient injection heating

    International Nuclear Information System (INIS)

    Enjoji, Hiroshi; Be, S.H.; Yano, Katsuki; Okamoto, Kosuke

    1976-01-01

    For heating of plasmas by injection of hydrogen cluster ions, the specific size (N/Z) approximately 10 2 molecules/charge is believed to be most desirable. A fundamental research to develop a practical method for tailoring large cluster ions into small suitable sizes has been carried out by using nitrogen cluster ions of the initial mean specific size (N/Z) 0 approximately 10 5 . The beam of neutral large clusters of total intensity 20 mAsub(eq) was led to an ionizer and then the large cluster ions are accelerated to 8.9 keV before entering the divider which disintegrates them into small fragments by multiple ionization. The mean specific size of disintegrated cluster ions (N/Z)' becomes smaller with increase in ionizing electron current of the divider. (N/Z)' becomes 10 3 approximately 10 4 at an electron current of 140 mA and an accelerating voltage of 680 V of the divider with its efficiency of 20 approximately 60%. Thus, the original large cluster ions are divided into small fragments of which the mean specific size is 1/20 approximately 1/100 of the initial value without much decrease in total intensity of the cluster ion beam

  20. Determination of cluster size of Pratylenchus Penetrans ...

    African Journals Online (AJOL)

    A nursery field 21 m x 80 m was sampled sequentially for Pratylenchus penetrans by decreasing the plot sizes systematically. Plots sizes of 3.6 m x 8 m, 3.6 m x 3.6 m and 0.6 m x 0.6 m were sampled. Nematode counts were computed to obtain the respective sample mean and variance. The sample mean and variance ...

  1. Control of entanglement transitions in quantum spin clusters

    Science.gov (United States)

    Irons, Hannah R.; Quintanilla, Jorge; Perring, Toby G.; Amico, Luigi; Aeppli, Gabriel

    2017-12-01

    Quantum spin clusters provide a platform for the experimental study of many-body entanglement. Here we address a simple model of a single-molecule nanomagnet featuring N interacting spins in a transverse field. The field can control an entanglement transition (ET). We calculate the magnetization, low-energy gap, and neutron-scattering cross section and find that the ET has distinct signatures, detectable at temperatures as high as 5% of the interaction strength. The signatures are stronger for smaller clusters.

  2. On the cluster propagator in quantum field theory

    International Nuclear Information System (INIS)

    Mogilevskij, O.A.

    1983-01-01

    The problem is discussed whether it is possible to describe the multiple production processes within the framework of nonlocal quantum field theory. The interaction between the cluster field and the field of scalar particles is introduced. By means of summing up a definite class of Feynman diagrams the cluster propagator with the decreasing imaginary part containing the information about the hadron mass spectrum is obtained

  3. Perspective: Size selected clusters for catalysis and electrochemistry

    Science.gov (United States)

    Halder, Avik; Curtiss, Larry A.; Fortunelli, Alessandro; Vajda, Stefan

    2018-03-01

    Size-selected clusters containing a handful of atoms may possess noble catalytic properties different from nano-sized or bulk catalysts. Size- and composition-selected clusters can also serve as models of the catalytic active site, where an addition or removal of a single atom can have a dramatic effect on their activity and selectivity. In this perspective, we provide an overview of studies performed under both ultra-high vacuum and realistic reaction conditions aimed at the interrogation, characterization, and understanding of the performance of supported size-selected clusters in heterogeneous and electrochemical reactions, which address the effects of cluster size, cluster composition, cluster-support interactions, and reaction conditions, the key parameters for the understanding and control of catalyst functionality. Computational modeling based on density functional theory sampling of local minima and energy barriers or ab initio molecular dynamics simulations is an integral part of this research by providing fundamental understanding of the catalytic processes at the atomic level, as well as by predicting new materials compositions which can be validated in experiments. Finally, we discuss approaches which aim at the scale up of the production of well-defined clusters for use in real world applications.

  4. Quantum phenomena in magnetic nano clusters

    Indian Academy of Sciences (India)

    Unknown

    As the field is increased, different pairs of MS states become degenerate at ... spin-Hamiltonian is evolved in time, quantum mechanically as the external magnetic field ... associated phase factor with this operation given by (–1)Stot + ∑iSi. ...... del Barco E, Hernandez J M, Sales M, Tejada J, Rakoto H, Broto J M and ...

  5. Quantum-size-controlled photoelectrochemical etching of semiconductor nanostructures

    Science.gov (United States)

    Fischer, Arthur J.; Tsao, Jeffrey Y.; Wierer, Jr., Jonathan J.; Xiao, Xiaoyin; Wang, George T.

    2016-03-01

    Quantum-size-controlled photoelectrochemical (QSC-PEC) etching provides a new route to the precision fabrication of epitaxial semiconductor nanostructures in the sub-10-nm size regime. For example, quantum dots (QDs) can be QSC-PEC-etched from epitaxial InGaN thin films using narrowband laser photoexcitation, and the QD sizes (and hence bandgaps and photoluminescence wavelengths) are determined by the photoexcitation wavelength.

  6. Finite-size modifications of the magnetic properties of clusters

    DEFF Research Database (Denmark)

    Hendriksen, Peter Vang; Linderoth, Søren; Lindgård, Per-Anker

    1993-01-01

    relative to the bulk, and the consequent neutron-scattering cross section exhibits discretely spaced wave-vector-broadened eigenstates. The implications of the finite size on thermodynamic properties, like the temperature dependence of the magnetization and the critical temperature, are also elucidated. We...... find the temperature dependence of the cluster magnetization to be well described by an effective power law, M(mean) is-proportional-to 1 - BT(alpha), with a size-dependent, but structure-independent, exponent larger than the bulk value. The critical temperature of the clusters is calculated from...... the spin-wave spectrum by a method based on the correlation theory and the spherical approximation generalized to the case of finite systems. A size-dependent reduction of the critical temperature by up to 50% for the smallest clusters is found. The trends found for the model clusters are extrapolated...

  7. Modified genetic algorithms to model cluster structures in medium-size silicon clusters

    International Nuclear Information System (INIS)

    Bazterra, Victor E.; Ona, Ofelia; Caputo, Maria C.; Ferraro, Marta B.; Fuentealba, Patricio; Facelli, Julio C.

    2004-01-01

    This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of medium size silicon clusters. In this work the GA uses a semiempirical energy function to find the best cluster structures, which are further optimized using density-functional theory. For small clusters our results agree well with previously reported structures, but for larger ones different structures appear. This is the case of Si 36 where we report a different structure, with significant lower energy than those previously found using limited search approaches on common structural motifs. This demonstrates the need for global optimization schemes when searching for stable structures of medium-size silicon clusters

  8. High-performance dynamic quantum clustering on graphics processors

    Energy Technology Data Exchange (ETDEWEB)

    Wittek, Peter, E-mail: peterwittek@acm.org [Swedish School of Library and Information Science, University of Boras, Boras (Sweden)

    2013-01-15

    Clustering methods in machine learning may benefit from borrowing metaphors from physics. Dynamic quantum clustering associates a Gaussian wave packet with the multidimensional data points and regards them as eigenfunctions of the Schroedinger equation. The clustering structure emerges by letting the system evolve and the visual nature of the algorithm has been shown to be useful in a range of applications. Furthermore, the method only uses matrix operations, which readily lend themselves to parallelization. In this paper, we develop an implementation on graphics hardware and investigate how this approach can accelerate the computations. We achieve a speedup of up to two magnitudes over a multicore CPU implementation, which proves that quantum-like methods and acceleration by graphics processing units have a great relevance to machine learning.

  9. High-performance dynamic quantum clustering on graphics processors

    International Nuclear Information System (INIS)

    Wittek, Peter

    2013-01-01

    Clustering methods in machine learning may benefit from borrowing metaphors from physics. Dynamic quantum clustering associates a Gaussian wave packet with the multidimensional data points and regards them as eigenfunctions of the Schrödinger equation. The clustering structure emerges by letting the system evolve and the visual nature of the algorithm has been shown to be useful in a range of applications. Furthermore, the method only uses matrix operations, which readily lend themselves to parallelization. In this paper, we develop an implementation on graphics hardware and investigate how this approach can accelerate the computations. We achieve a speedup of up to two magnitudes over a multicore CPU implementation, which proves that quantum-like methods and acceleration by graphics processing units have a great relevance to machine learning.

  10. Quantum size effect and thermal stability of carbon-nanotube-based quantum dot

    International Nuclear Information System (INIS)

    Huang, N.Y.; Peng, J.; Liang, S.D.; Li, Z.B.; Xu, N.S.

    2004-01-01

    Full text: Based on semi-experience quantum chemical calculation, we have investigated the quantum size effect and thermal stability of open-end carbon nanotube (5, 5) quantum dots of 20 to 400 atoms. It was found that there is a gap in the energy band of all carbon nanotube (5, 5) quantum dots although a (5, 5) carbon nanotube is metallic. The energy gap of quantum dots is much dependent of the number of atoms in a dot, as a result of the quantization rules imposed by the finite scales in both radial and axial directions of a carbon nanotube quantum dot. Also, the heat of formation of carbon nanotube quantum dots is dependent of the size of a quantum dot. (author)

  11. Communication: Nucleation of water on ice nanograins: Size, charge, and quantum effects

    Energy Technology Data Exchange (ETDEWEB)

    Marciante, Mathieu [Institut Lumière Matière, UMR5306 Université Lyon 1 – CNRS, Université de Lyon, 69622 Villeurbanne Cedex (France); Calvo, Florent, E-mail: florent.calvo@ujf-grenoble.fr [Institut Lumière Matière, UMR5306 Université Lyon 1 – CNRS, Université de Lyon, 69622 Villeurbanne Cedex (France); Laboratoire Interdisciplinaire de Physique, Rue de La Piscine, Campus Saint Martin d’Hères, 38000 Grenoble (France)

    2015-05-07

    The sticking cross sections of water molecules on cold size-selected water clusters have been simulated using classical and quantum (path-integral) molecular dynamics trajectories under realistic conditions. The integrated cross sections for charged clusters show significant size effects with comparable trends as in experiments, as well as essentially no sign effect. Vibrational delocalization, although it contributes to enlarging the geometric cross sections, leads to a counter-intuitive decrease in the dynamical cross section obtained from the trajectories. These results are interpreted based on the apparent reduction in the effective interaction between the projectile and the target owing to zero-point effects.

  12. Communication: Nucleation of water on ice nanograins: Size, charge, and quantum effects

    International Nuclear Information System (INIS)

    Marciante, Mathieu; Calvo, Florent

    2015-01-01

    The sticking cross sections of water molecules on cold size-selected water clusters have been simulated using classical and quantum (path-integral) molecular dynamics trajectories under realistic conditions. The integrated cross sections for charged clusters show significant size effects with comparable trends as in experiments, as well as essentially no sign effect. Vibrational delocalization, although it contributes to enlarging the geometric cross sections, leads to a counter-intuitive decrease in the dynamical cross section obtained from the trajectories. These results are interpreted based on the apparent reduction in the effective interaction between the projectile and the target owing to zero-point effects

  13. Sizing the star cluster population of the Large Magellanic Cloud

    Science.gov (United States)

    Piatti, Andrés E.

    2018-04-01

    The number of star clusters that populate the Large Magellanic Cloud (LMC) at deprojected distances knowledge of the LMC cluster formation and dissolution histories, we closely revisited such a compilation of objects and found that only ˜35 per cent of the previously known catalogued clusters have been included. The remaining entries are likely related to stellar overdensities of the LMC composite star field, because there is a remarkable enhancement of objects with assigned ages older than log(t yr-1) ˜ 9.4, which contrasts with the existence of the LMC cluster age gap; the assumption of a cluster formation rate similar to that of the LMC star field does not help to conciliate so large amount of clusters either; and nearly 50 per cent of them come from cluster search procedures known to produce more than 90 per cent of false detections. The lack of further analyses to confirm the physical reality as genuine star clusters of the identified overdensities also glooms those results. We support that the actual size of the LMC main body cluster population is close to that previously known.

  14. Switching-on quantum size effects in silicon nanocrystals.

    Science.gov (United States)

    Sun, Wei; Qian, Chenxi; Wang, Liwei; Wei, Muan; Mastronardi, Melanie L; Casillas, Gilberto; Breu, Josef; Ozin, Geoffrey A

    2015-01-27

    The size-dependence of the absolute luminescence quantum yield of size-separated silicon nanocrystals reveals a "volcano" behavior, which switches on around 5 nm, peaks at near 3.7-3.9 nm, and decreases thereafter. These three regions respectively define: i) the transition from bulk to strongly quantum confined emissive silicon, ii) increasing confinement enhancing radiative recombination, and iii) increasing contributions favoring non-radiative recombination. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Characterization of micron-size hydrogen clusters using Mie scattering.

    Science.gov (United States)

    Jinno, S; Tanaka, H; Matsui, R; Kanasaki, M; Sakaki, H; Kando, M; Kondo, K; Sugiyama, A; Uesaka, M; Kishimoto, Y; Fukuda, Y

    2017-08-07

    Hydrogen clusters with diameters of a few micrometer range, composed of 10 8-10 hydrogen molecules, have been produced for the first time in an expansion of supercooled, high-pressure hydrogen gas into a vacuum through a conical nozzle connected to a cryogenic pulsed solenoid valve. The size distribution of the clusters has been evaluated by measuring the angular distribution of laser light scattered from the clusters. The data were analyzed based on the Mie scattering theory combined with the Tikhonov regularization method including the instrumental functions, the validity of which was assessed by performing a calibration study using a reference target consisting of standard micro-particles with two different sizes. The size distribution of the clusters was found discrete peaked at 0.33 ± 0.03, 0.65 ± 0.05, 0.81 ± 0.06, 1.40 ± 0.06 and 2.00 ± 0.13 µm in diameter. The highly reproducible and impurity-free nature of the micron-size hydrogen clusters can be a promising target for laser-driven multi-MeV proton sources with the currently available high power lasers.

  16. Cluster size selectivity in the product distribution of ethene dehydrogenation on niobium clusters.

    Science.gov (United States)

    Parnis, J Mark; Escobar-Cabrera, Eric; Thompson, Matthew G K; Jacula, J Paul; Lafleur, Rick D; Guevara-García, Alfredo; Martínez, Ana; Rayner, David M

    2005-08-18

    Ethene reactions with niobium atoms and clusters containing up to 25 constituent atoms have been studied in a fast-flow metal cluster reactor. The clusters react with ethene at about the gas-kinetic collision rate, indicating a barrierless association process as the cluster removal step. Exceptions are Nb8 and Nb10, for which a significantly diminished rate is observed, reflecting some cluster size selectivity. Analysis of the experimental primary product masses indicates dehydrogenation of ethene for all clusters save Nb10, yielding either Nb(n)C2H2 or Nb(n)C2. Over the range Nb-Nb6, the extent of dehydrogenation increases with cluster size, then decreases for larger clusters. For many clusters, secondary and tertiary product masses are also observed, showing varying degrees of dehydrogenation corresponding to net addition of C2H4, C2H2, or C2. With Nb atoms and several small clusters, formal addition of at least six ethene molecules is observed, suggesting a polymerization process may be active. Kinetic analysis of the Nb atom and several Nb(n) cluster reactions with ethene shows that the process is consistent with sequential addition of ethene units at rates corresponding approximately to the gas-kinetic collision frequency for several consecutive reacting ethene molecules. Some variation in the rate of ethene pick up is found, which likely reflects small energy barriers or steric constraints associated with individual mechanistic steps. Density functional calculations of structures of Nb clusters up to Nb(6), and the reaction products Nb(n)C2H2 and Nb(n)C2 (n = 1...6) are presented. Investigation of the thermochemistry for the dehydrogenation of ethene to form molecular hydrogen, for the Nb atom and clusters up to Nb6, demonstrates that the exergonicity of the formation of Nb(n)C2 species increases with cluster size over this range, which supports the proposal that the extent of dehydrogenation is determined primarily by thermodynamic constraints. Analysis of

  17. Method for discovering relationships in data by dynamic quantum clustering

    Science.gov (United States)

    Weinstein, Marvin; Horn, David

    2014-10-28

    Data clustering is provided according to a dynamical framework based on quantum mechanical time evolution of states corresponding to data points. To expedite computations, we can approximate the time-dependent Hamiltonian formalism by a truncated calculation within a set of Gaussian wave-functions (coherent states) centered around the original points. This allows for analytic evaluation of the time evolution of all such states, opening up the possibility of exploration of relationships among data-points through observation of varying dynamical-distances among points and convergence of points into clusters. This formalism may be further supplemented by preprocessing, such as dimensional reduction through singular value decomposition and/or feature filtering.

  18. Size dependence in tunneling spectra of PbSe quantum-dot arrays.

    Science.gov (United States)

    Ou, Y C; Cheng, S F; Jian, W B

    2009-07-15

    Interdot Coulomb interactions and collective Coulomb blockade were theoretically argued to be a newly important topic, and experimentally identified in semiconductor quantum dots, formed in the gate confined two-dimensional electron gas system. Developments of cluster science and colloidal synthesis accelerated the studies of electron transport in colloidal nanocrystal or quantum-dot solids. To study the interdot coupling, various sizes of two-dimensional arrays of colloidal PbSe quantum dots are self-assembled on flat gold surfaces for scanning tunneling microscopy and scanning tunneling spectroscopy measurements at both room and liquid-nitrogen temperatures. The tip-to-array, array-to-substrate, and interdot capacitances are evaluated and the tunneling spectra of quantum-dot arrays are analyzed by the theory of collective Coulomb blockade. The current-voltage of PbSe quantum-dot arrays conforms properly to a scaling power law function. In this study, the dependence of tunneling spectra on the sizes (numbers of quantum dots) of arrays is reported and the capacitive coupling between quantum dots in the arrays is explored.

  19. Recent developments of the quantum chemical cluster approach for modeling enzyme reactions.

    Science.gov (United States)

    Siegbahn, Per E M; Himo, Fahmi

    2009-06-01

    The quantum chemical cluster approach for modeling enzyme reactions is reviewed. Recent applications have used cluster models much larger than before which have given new modeling insights. One important and rather surprising feature is the fast convergence with cluster size of the energetics of the reactions. Even for reactions with significant charge separation it has in some cases been possible to obtain full convergence in the sense that dielectric cavity effects from outside the cluster do not contribute to any significant extent. Direct comparisons between quantum mechanics (QM)-only and QM/molecular mechanics (MM) calculations for quite large clusters in a case where the results differ significantly have shown that care has to be taken when using the QM/MM approach where there is strong charge polarization. Insights from the methods used, generally hybrid density functional methods, have also led to possibilities to give reasonable error limits for the results. Examples are finally given from the most extensive study using the cluster model, the one of oxygen formation at the oxygen-evolving complex in photosystem II.

  20. Quantum-size colloid metal systems

    International Nuclear Information System (INIS)

    Roldugin, V.I.

    2000-01-01

    In the review dealing with quantum-dimensional metallic colloid systems the methods of preparation, electronic, optical and thermodynamic properties of metal nanoparticles and thin films are considered, the effect of ionizing radiation on stability of silver colloid sols and existence of a threshold radiation dose affecting loss of stability being discussed. It is shown that sol stability loss stems from particles charge neutralization due to reduction of sorbed silver ions induced by radiation, which results in destruction of double electric layer on colloid particles boundary [ru

  1. Anharmonic effects in the quantum cluster equilibrium method

    Science.gov (United States)

    von Domaros, Michael; Perlt, Eva

    2017-03-01

    The well-established quantum cluster equilibrium (QCE) model provides a statistical thermodynamic framework to apply high-level ab initio calculations of finite cluster structures to macroscopic liquid phases using the partition function. So far, the harmonic approximation has been applied throughout the calculations. In this article, we apply an important correction in the evaluation of the one-particle partition function and account for anharmonicity. Therefore, we implemented an analytical approximation to the Morse partition function and the derivatives of its logarithm with respect to temperature, which are required for the evaluation of thermodynamic quantities. This anharmonic QCE approach has been applied to liquid hydrogen chloride and cluster distributions, and the molar volume, the volumetric thermal expansion coefficient, and the isobaric heat capacity have been calculated. An improved description for all properties is observed if anharmonic effects are considered.

  2. PERBANDINGAN QUANTUM CLUSTERING DAN SUPPORT VECTOR CLUSTERING UNTUK DATA MICROARRAY EXPRESSION YEAST CELL DALAM RUANG SINGULAR VALUE DECOMPOSITION (SVD)

    OpenAIRE

    ., Riwinoto

    2013-01-01

    Sekarang ini, metode clustering telah diimplementasikan dalam riset DNA. Data dari DNA didapat melalui teknik microarray. Dengan menggunakan metode teknik SVD, dimensi data dikurangi sehingga mempermudah proses komputasi. Dalam paper ini, ditampilkan hasil clustering tanpa pengarahan terhadap gen-gen dari data bakteri ragi dengan menggunakan metode quantum clustering. Sebagai pembanding, dilakukan juga clustering menggunakan metoda Support Vector Clustering. Selain itu juga ditampilkan data h...

  3. Modulation aware cluster size optimisation in wireless sensor networks

    Science.gov (United States)

    Sriram Naik, M.; Kumar, Vinay

    2017-07-01

    Wireless sensor networks (WSNs) play a great role because of their numerous advantages to the mankind. The main challenge with WSNs is the energy efficiency. In this paper, we have focused on the energy minimisation with the help of cluster size optimisation along with consideration of modulation effect when the nodes are not able to communicate using baseband communication technique. Cluster size optimisations is important technique to improve the performance of WSNs. It provides improvement in energy efficiency, network scalability, network lifetime and latency. We have proposed analytical expression for cluster size optimisation using traditional sensing model of nodes for square sensing field with consideration of modulation effects. Energy minimisation can be achieved by changing the modulation schemes such as BPSK, 16-QAM, QPSK, 64-QAM, etc., so we are considering the effect of different modulation techniques in the cluster formation. The nodes in the sensing fields are random and uniformly deployed. It is also observed that placement of base station at centre of scenario enables very less number of modulation schemes to work in energy efficient manner but when base station placed at the corner of the sensing field, it enable large number of modulation schemes to work in energy efficient manner.

  4. The formation of acetylcholine receptor clusters visualized with quantum dots

    Directory of Open Access Journals (Sweden)

    Peng H Benjamin

    2009-07-01

    Full Text Available Abstract Background Motor innervation of skeletal muscle leads to the assembly of acetylcholine receptor (AChR clusters in the postsynaptic membrane at the vertebrate neuromuscular junction (NMJ. Synaptic AChR aggregation, according to the diffusion-mediated trapping hypothesis, involves the establishment of a postsynaptic scaffold that "traps" freely diffusing receptors into forming high-density clusters. Although this hypothesis is widely cited to explain the formation of postsynaptic AChR clusters, direct evidence at molecular level is lacking. Results Using quantum dots (QDs and live cell imaging, we provide new measurements supporting the diffusion-trap hypothesis as applied to AChR cluster formation. Consistent with published works, experiments on cultured Xenopus myotomal muscle cells revealed that AChRs at clusters that formed spontaneously (pre-patterned clusters, also called hot spots and at those induced by nerve-innervation or by growth factor-coated latex beads were very stable whereas diffuse receptors outside these regions were mobile. Moreover, despite the restriction of AChR movement at sites of synaptogenic stimulation, individual receptors away from these domains continued to exhibit free diffusion, indicating that AChR clustering at NMJ does not involve an active attraction of receptors but is passive and diffusion-driven. Conclusion Single-molecular tracking using QDs has provided direct evidence that the clustering of AChRs in muscle cells in response to synaptogenic stimuli is achieved by two distinct cellular processes: the Brownian motion of receptors in the membrane and their trapping and immobilization at the synaptic specialization. This study also provides a clearer picture of the "trap" that it is not a uniformly sticky area but consists of discrete foci at which AChRs are immobilized.

  5. Classical Simulation of Intermediate-Size Quantum Circuits

    OpenAIRE

    Chen, Jianxin; Zhang, Fang; Chen, Mingcheng; Huang, Cupjin; Newman, Michael; Shi, Yaoyun

    2018-01-01

    We introduce a distributed classical simulation algorithm for general quantum circuits, and present numerical results for calculating the output probabilities of universal random circuits. We find that we can simulate more qubits to greater depth than previously reported using the cluster supported by the Data Infrastructure and Search Technology Division of the Alibaba Group. For example, computing a single amplitude of an $8\\times 8$ qubit circuit with depth $40$ was previously beyond the r...

  6. Quantum optics meets quantum many-body theory: coupled cluster studies of the Rabi Hamiltonian

    International Nuclear Information System (INIS)

    Davidson, N.J.; Quick, R.M.; Bishop, R.F.; Van der Walt, D.M.

    1998-01-01

    The Rabi Hamiltonian, which describes the interaction of a single mode of electromagnetic radiation with a two level system, is one of the fundamental models of quantum optics. It is also of wider interest as it provides a generic model for the interaction of bosons and fermions. To allow for a systematic analysis of the strong-coupling behaviour, we have applied the coupled cluster method (CCM) to the Rabi Hamiltonian to calculate its spectrum. We find strong evidence for the existence of a somewhat subtle quantum phase transition. (Copyright (1998) World Scientific Publishing Co. Pte. Ltd)

  7. Model catalysis by size-selected cluster deposition

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, Scott [Univ. of Utah, Salt Lake City, UT (United States)

    2015-11-20

    This report summarizes the accomplishments during the last four years of the subject grant. Results are presented for experiments in which size-selected model catalysts were studied under surface science and aqueous electrochemical conditions. Strong effects of cluster size were found, and by correlating the size effects with size-dependent physical properties of the samples measured by surface science methods, it was possible to deduce mechanistic insights, such as the factors that control the rate-limiting step in the reactions. Results are presented for CO oxidation, CO binding energetics and geometries, and electronic effects under surface science conditions, and for the electrochemical oxygen reduction reaction, ethanol oxidation reaction, and for oxidation of carbon by water.

  8. Determining wood chip size: image analysis and clustering methods

    Directory of Open Access Journals (Sweden)

    Paolo Febbi

    2013-09-01

    Full Text Available One of the standard methods for the determination of the size distribution of wood chips is the oscillating screen method (EN 15149- 1:2010. Recent literature demonstrated how image analysis could return highly accurate measure of the dimensions defined for each individual particle, and could promote a new method depending on the geometrical shape to determine the chip size in a more accurate way. A sample of wood chips (8 litres was sieved through horizontally oscillating sieves, using five different screen hole diameters (3.15, 8, 16, 45, 63 mm; the wood chips were sorted in decreasing size classes and the mass of all fractions was used to determine the size distribution of the particles. Since the chip shape and size influence the sieving results, Wang’s theory, which concerns the geometric forms, was considered. A cluster analysis on the shape descriptors (Fourier descriptors and size descriptors (area, perimeter, Feret diameters, eccentricity was applied to observe the chips distribution. The UPGMA algorithm was applied on Euclidean distance. The obtained dendrogram shows a group separation according with the original three sieving fractions. A comparison has been made between the traditional sieve and clustering results. This preliminary result shows how the image analysis-based method has a high potential for the characterization of wood chip size distribution and could be further investigated. Moreover, this method could be implemented in an online detection machine for chips size characterization. An improvement of the results is expected by using supervised multivariate methods that utilize known class memberships. The main objective of the future activities will be to shift the analysis from a 2-dimensional method to a 3- dimensional acquisition process.

  9. Colloidal solutions of luminescent porous silicon clusters with different cluster sizes

    Czech Academy of Sciences Publication Activity Database

    Herynková, Kateřina; Podkorytov, E.; Šlechta, Miroslav; Cibulka, Ondřej; Leitner, J.; Pelant, Ivan

    2014-01-01

    Roč. 9, č. 1 (2014), 1-5 ISSN 1931-7573 Institutional support: RVO:68378271 Keywords : nanocrystalline silicon * porous silicon * cluster size * luminescent markers Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.524, year: 2012

  10. Cluster algorithms with empahsis on quantum spin systems

    International Nuclear Information System (INIS)

    Gubernatis, J.E.; Kawashima, Naoki

    1995-01-01

    The purpose of this lecture is to discuss in detail the generalized approach of Kawashima and Gubernatis for the construction of cluster algorithms. We first present a brief refresher on the Monte Carlo method, describe the Swendsen-Wang algorithm, show how this algorithm follows from the Fortuin-Kastelyn transformation, and re=interpret this transformation in a form which is the basis of the generalized approach. We then derive the essential equations of the generalized approach. This derivation is remarkably simple if done from the viewpoint of probability theory, and the essential assumptions will be clearly stated. These assumptions are implicit in all useful cluster algorithms of which we are aware. They lead to a quite different perspective on cluster algorithms than found in the seminal works and in Ising model applications. Next, we illustrate how the generalized approach leads to a cluster algorithm for world-line quantum Monte Carlo simulations of Heisenberg models with S = 1/2. More succinctly, we also discuss the generalization of the Fortuin- Kasetelyn transformation to higher spin models and illustrate the essential steps for a S = 1 Heisenberg model. Finally, we summarize how to go beyond S = 1 to a general spin, XYZ model

  11. Effects of Group Size and Lack of Sphericity on the Recovery of Clusters in K-Means Cluster Analysis

    Science.gov (United States)

    de Craen, Saskia; Commandeur, Jacques J. F.; Frank, Laurence E.; Heiser, Willem J.

    2006-01-01

    K-means cluster analysis is known for its tendency to produce spherical and equally sized clusters. To assess the magnitude of these effects, a simulation study was conducted, in which populations were created with varying departures from sphericity and group sizes. An analysis of the recovery of clusters in the samples taken from these…

  12. Efficient construction of two-dimensional cluster states with probabilistic quantum gates

    International Nuclear Information System (INIS)

    Chen Qing; Cheng Jianhua; Wang Kelin; Du Jiangfeng

    2006-01-01

    We propose an efficient scheme for constructing arbitrary two-dimensional (2D) cluster states using probabilistic entangling quantum gates. In our scheme, the 2D cluster state is constructed with starlike basic units generated from 1D cluster chains. By applying parallel operations, the process of generating 2D (or higher-dimensional) cluster states is significantly accelerated, which provides an efficient way to implement realistic one-way quantum computers

  13. The coupled cluster theory of quantum lattice systems

    International Nuclear Information System (INIS)

    Bishop, R.; Xian, Yang

    1994-01-01

    The coupled cluster method is widely recognized nowadays as providing an ab initio method of great versatility, power, and accuracy for handling in a fully microscopic and systematic way the correlations between particles in quantum many-body systems. The number of successful applications made to date within both chemistry and physics is impressive. In this article, the authors review recent extensions of the method which now provide a unifying framework for also dealing with strongly interacting infinite quantum lattice systems described by a Hamiltonian. Such systems include both spin-lattice models (such as the anisotropic Heisenberg or XXZ model) exhibiting interesting magnetic properties, and electron lattice models (such as the tJ and Hubbard models), where the spins or fermions are localized on the sites of a regular lattice; as well as lattice gauge theories [such as the Abelian U(1) model of quantum electrodynamics and non-Abelian SU(n) models]. Illustrative results are given for both the XXZ spin lattice model and U(1) lattice gauge theory

  14. Electric field engineering using quantum-size-effect-tuned heterojunctions

    KAUST Repository

    Adinolfi, V.

    2013-07-03

    A quantum junction solar cell architecture was recently reported that employs colloidal quantum dots (CQDs) on each side of the p-n junction. This architecture extends the range of design opportunities for CQD photovoltaics, since the bandgap can be tuned across the light-absorbing semiconductor layer via control over CQD size, employing solution-processed, room-temperature fabricated materials. We exploit this feature by designing and demonstrating a field-enhanced heterojunction architecture. We optimize the electric field profile within the solar cell through bandgap engineering, thereby improving carrier collection and achieving an increased open circuit voltage, resulting in a 12% improvement in power conversion efficiency.

  15. Quantum chemistry of the minimal CdSe clusters

    Science.gov (United States)

    Yang, Ping; Tretiak, Sergei; Masunov, Artëm E.; Ivanov, Sergei

    2008-08-01

    Colloidal quantum dots are semiconductor nanocrystals (NCs) which have stimulated a great deal of research and have attracted technical interest in recent years due to their chemical stability and the tunability of photophysical properties. While internal structure of large quantum dots is similar to bulk, their surface structure and passivating role of capping ligands (surfactants) are not fully understood to date. We apply ab initio wavefunction methods, density functional theory, and semiempirical approaches to study the passivation effects of substituted phosphine and amine ligands on the minimal cluster Cd2Se2, which is also used to benchmark different computational methods versus high level ab initio techniques. Full geometry optimization of Cd2Se2 at different theory levels and ligand coverage is used to understand the affinities of various ligands and the impact of ligands on cluster structure. Most possible bonding patterns between ligands and surface Cd/Se atoms are considered, including a ligand coordinated to Se atoms. The degree of passivation of Cd and Se atoms (one or two ligands attached to one atom) is also studied. The results suggest that B3LYP/LANL2DZ level of theory is appropriate for the system modeling, whereas frequently used semiempirical methods (such as AM1 and PM3) produce unphysical results. The use of hydrogen atom for modeling of the cluster passivating ligands is found to yield unphysical results as well. Hence, the surface termination of II-VI semiconductor NCs with hydrogen atoms often used in computational models should probably be avoided. Basis set superposition error, zero-point energy, and thermal corrections, as well as solvent effects simulated with polarized continuum model are found to produce minor variations on the ligand binding energies. The effects of Cd-Se complex structure on both the electronic band gap (highest occupied molecular orbital-lowest unoccupied molecular orbital energy difference) and ligand binding

  16. Mesophase Formation Stabilizes High-purity Magic-sized Clusters

    KAUST Repository

    Nevers, Douglas R.; Williamson, Curtis B.; Savitzky, Benjamin H; Hadar, Ido; Banin, Uri; Kourkoutis, Lena F.; Hanrath, Tobias; Robinson, Richard D.

    2018-01-01

    Magic-sized clusters (MSCs) are renowned for their identical size and closed-shell stability that inhibit conventional nanoparticle (NP) growth processes. Though MSCs have been of increasing interest, understanding the reaction pathways toward their nucleation and stabilization is an outstanding issue. In this work, we demonstrate that high concentration synthesis (1000 mM) promotes a well-defined reaction pathway to form high-purity MSCs (>99.9%). The MSCs are resistant to typical growth and dissolution processes. Based on insights from in-situ X-ray scattering analysis, we attribute this stability to the accompanying production of a large, hexagonal organic-inorganic mesophase (>100 nm grain size) that arrests growth of the MSCs and prevents NP growth. At intermediate concentrations (500 mM), the MSC mesophase forms, but is unstable, resulting in NP growth at the expense of the assemblies. These results provide an alternate explanation for the high stability of MSCs. Whereas the conventional mantra has been that the stability of MSCs derives from the precise arrangement of the inorganic structures (i.e., closed-shell atomic packing), we demonstrate that anisotropic clusters can also be stabilized by self-forming fibrous mesophase assemblies. At lower concentration (<200 mM or >16 acid-to-metal), MSCs are further destabilized and NPs formation dominates that of MSCs. Overall, the high concentration approach intensifies and showcases inherent concentration-dependent surfactant phase behavior that is not accessible in conventional (i.e., dilute) conditions. This work provides not only a robust method to synthesize, stabilize, and study identical MSC products, but also uncovers an underappreciated stabilizing interaction between surfactants and clusters.

  17. Mesophase Formation Stabilizes High-purity Magic-sized Clusters

    KAUST Repository

    Nevers, Douglas R.

    2018-01-27

    Magic-sized clusters (MSCs) are renowned for their identical size and closed-shell stability that inhibit conventional nanoparticle (NP) growth processes. Though MSCs have been of increasing interest, understanding the reaction pathways toward their nucleation and stabilization is an outstanding issue. In this work, we demonstrate that high concentration synthesis (1000 mM) promotes a well-defined reaction pathway to form high-purity MSCs (>99.9%). The MSCs are resistant to typical growth and dissolution processes. Based on insights from in-situ X-ray scattering analysis, we attribute this stability to the accompanying production of a large, hexagonal organic-inorganic mesophase (>100 nm grain size) that arrests growth of the MSCs and prevents NP growth. At intermediate concentrations (500 mM), the MSC mesophase forms, but is unstable, resulting in NP growth at the expense of the assemblies. These results provide an alternate explanation for the high stability of MSCs. Whereas the conventional mantra has been that the stability of MSCs derives from the precise arrangement of the inorganic structures (i.e., closed-shell atomic packing), we demonstrate that anisotropic clusters can also be stabilized by self-forming fibrous mesophase assemblies. At lower concentration (<200 mM or >16 acid-to-metal), MSCs are further destabilized and NPs formation dominates that of MSCs. Overall, the high concentration approach intensifies and showcases inherent concentration-dependent surfactant phase behavior that is not accessible in conventional (i.e., dilute) conditions. This work provides not only a robust method to synthesize, stabilize, and study identical MSC products, but also uncovers an underappreciated stabilizing interaction between surfactants and clusters.

  18. Supported quantum clusters of silver as enhanced catalysts for reduction

    Directory of Open Access Journals (Sweden)

    Leelavathi Annamalai

    2011-01-01

    Full Text Available Abstract Quantum clusters (QCs of silver such as Ag7(H2MSA7, Ag8(H2MSA8 (H2MSA, mercaptosuccinic acid were synthesized by the interfacial etching of Ag nanoparticle precursors and were loaded on metal oxide supports to prepare active catalysts. The supported clusters were characterized using high resolution transmission electron microscopy, scanning electron microscopy, X-ray photoelectron spectroscopy, and laser desorption ionization mass spectrometry. We used the conversion of nitro group to amino group as a model reaction to study the catalytic reduction activity of the QCs. Various aromatic nitro compounds, namely, 3-nitrophenol (3-np, 4-nitrophenol (4-np, 3-nitroaniline (3-na, and 4-nitroaniline (4-na were used as substrates. Products were confirmed using UV-visible spectroscopy and electrospray ionization mass spectrometry. The supported QCs remained active and were reused several times after separation. The rate constant suggested that the reaction followed pseudo-first-order kinetics. The turn-over frequency was 1.87 s-1 per cluster for the reduction of 4-np at 35°C. Among the substrates investigated, the kinetics followed the order, SiO2 > TiO2 > Fe2O3 > Al2O3.

  19. Lieb-Liniger-like model of quantum solvation in CO-4HeN clusters

    Science.gov (United States)

    Farrelly, D.; Iñarrea, M.; Lanchares, V.; Salas, J. P.

    2016-05-01

    Small 4He clusters doped with various molecules allow for the study of "quantum solvation" as a function of cluster size. A peculiarity of quantum solvation is that, as the number of 4He atoms is increased from N = 1, the solvent appears to decouple from the molecule which, in turn, appears to undergo free rotation. This is generally taken to signify the onset of "microscopic superfluidity." Currently, little is known about the quantum mechanics of the decoupling mechanism, mainly because the system is a quantum (N + 1)-body problem in three dimensions which makes computations difficult. Here, a one-dimensional model is studied in which the 4He atoms are confined to revolve on a ring and encircle a rotating CO molecule. The Lanczos algorithm is used to investigate the eigenvalue spectrum as the number of 4He atoms is varied. Substantial solvent decoupling is observed for as few as N = 5 4He atoms. Examination of the Hamiltonian matrix, which has an almost block diagonal structure, reveals increasingly weak inter-block (solvent-molecule) coupling as the number of 4He atoms is increased. In the absence of a dopant molecule the system is similar to a Lieb-Liniger (LL) gas and we find a relatively rapid transition to the LL limit as N is increased. In essence, the molecule initially—for very small N—provides a central, if relatively weak, attraction to organize the cluster; as more 4He atoms are added, the repulsive interactions between the identical bosons start to dominate as the solvation ring (shell) becomes more crowded which causes the molecule to start to decouple. For low N, the molecule pins the atoms in place relative to itself; as N increases the atom-atom repulsion starts to dominate the Hamiltonian and the molecule decouples. We conclude that, while the notion of superfluidity is a useful and correct description of the decoupling process, a molecular viewpoint provides complementary insights into the quantum mechanism of the transition from a molecular

  20. 7 CFR 52.1851 - Sizes of raisins with seeds-layer or cluster.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Sizes of raisins with seeds-layer or cluster. 52.1851...-Raisins with Seeds § 52.1851 Sizes of raisins with seeds—layer or cluster. The size of Layer or Cluster... measurement as applicable to layer or cluster raisins with seeds are: (a) 3 Crown size or larger. “3 Crown...

  1. Small angle neutron scattering measurements of magnetic cluster sizes in magnetic recorging disks

    CERN Document Server

    Toney, M

    2003-01-01

    We describe Small Angle Neutron Scattering measurements of the magnetic cluster size distributions for several longitudinal magnetic recording media. We find that the average magnetic cluster size is slightly larger than the average physical grain size, that there is a broad distribution of cluster sizes, and that the cluster size is inversely correlated to the media signal-to-noise ratio. These results show that intergranular magnetic coupling in these media is small and they provide empirical data for the cluster-size distribution that can be incorporated into models of magnetic recording.

  2. 7 CFR 52.1850 - Sizes of raisins with seeds-except layer or cluster.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Sizes of raisins with seeds-except layer or cluster... Raisins 1 Type III-Raisins with Seeds § 52.1850 Sizes of raisins with seeds—except layer or cluster. The sizes of Raisins with Seeds—except for Layer or Cluster Raisins with Seeds, are not incorporated in the...

  3. Size and composition dependence of the frozen structures in Co-based bimetallic clusters

    International Nuclear Information System (INIS)

    Li, Guojian; Wang, Qiang; Cao, Yongze; Du, Jiaojiao; He, Jicheng

    2012-01-01

    This Letter studies the size-dependent freezing of Co, Co–Ni, and Co–Cu clusters by using molecular dynamics with embedded atom method. Size effect occurs in these three types of clusters. The clusters with large sizes always freeze to form their bulk-like structures. However, the frozen structures for small sizes are generally related to their compositions. The icosahedral clusters are formed for Co clusters (for ⩽3.2 nm diameter) and also for Co–Ni clusters but at a larger size range (for ⩽4.08 nm). Upon the Co–Cu clusters, decahedral structure is obtained for small size (for 2.47 nm). The released energy induced the structural transformation plays a key role in the frozen structures. These results indicate that the preformed clusters with special structures can be tuned by controlling their compositions and sizes. -- Highlights: ► The size effect occurs in the Co, Co–Ni, and Co–Cu clusters. ► The clusters with large sizes always freeze to form their bulk-like structures. ► The frozen structures for small sizes are generally related to their compositions. ► Icosahedron is formed for Co and also for Co–Ni but at a larger size range. ► Upon the Co–Cu clusters, decahedral structure is obtained for small size.

  4. Quantum-size effects in the energy loss of charged particles interacting with a confined two-dimensional electron gas

    International Nuclear Information System (INIS)

    Borisov, A. G.; Juaristi, J. I.; Muino, R. Diez; Sanchez-Portal, D.; Echenique, P. M.

    2006-01-01

    Time-dependent density-functional theory is used to calculate quantum-size effects in the energy loss of antiprotons interacting with a confined two-dimensional electron gas. The antiprotons follow a trajectory normal to jellium circular clusters of variable size, crossing every cluster at its geometrical center. Analysis of the characteristic time scales that define the process is made. For high-enough velocities, the interaction time between the projectile and the target electrons is shorter than the time needed for the density excitation to travel along the cluster. The finite-size object then behaves as an infinite system, and no quantum-size effects appear in the energy loss. For small velocities, the discretization of levels in the cluster plays a role and the energy loss does depend on the system size. A comparison to results obtained using linear theory of screening is made, and the relative contributions of electron-hole pair and plasmon excitations to the total energy loss are analyzed. This comparison also allows us to show the importance of a nonlinear treatment of the screening in the interaction process

  5. Cluster-state quantum computing enhanced by high-fidelity generalized measurements.

    Science.gov (United States)

    Biggerstaff, D N; Kaltenbaek, R; Hamel, D R; Weihs, G; Rudolph, T; Resch, K J

    2009-12-11

    We introduce and implement a technique to extend the quantum computational power of cluster states by replacing some projective measurements with generalized quantum measurements (POVMs). As an experimental demonstration we fully realize an arbitrary three-qubit cluster computation by implementing a tunable linear-optical POVM, as well as fast active feedforward, on a two-qubit photonic cluster state. Over 206 different computations, the average output fidelity is 0.9832+/-0.0002; furthermore the error contribution from our POVM device and feedforward is only of O(10(-3)), less than some recent thresholds for fault-tolerant cluster computing.

  6. Experimental equivalent cluster-size distributions in nano-metric volumes of liquid water

    International Nuclear Information System (INIS)

    Grosswendt, B.; De Nardo, L.; Colautti, P.; Pszona, S.; Conte, V.; Tornielli, G.

    2004-01-01

    Ionisation cluster-size distributions in nano-metric volumes of liquid water were determined for alpha particles at 4.6 and 5.4 MeV by measuring cluster-size frequencies in small gaseous volumes of nitrogen or propane at low gas pressure as well as by applying a suitable scaling procedure. This scaling procedure was based on the mean free ionisation lengths of alpha particles in water and in the gases measured. For validation, the measurements of cluster sizes in gaseous volumes and the cluster-size formation in volumes of liquid water of equivalent size were simulated by Monte Carlo methods. The experimental water-equivalent cluster-size distributions in nitrogen and propane are compared with those in liquid water and show that cluster-size formation by alpha particles in nitrogen or propane can directly be related to those in liquid water. (authors)

  7. Size effects in the quantum yield of Cd Te quantum dots for optimum fluorescence bioimaging

    International Nuclear Information System (INIS)

    Jacinto, C.; Rocha, U.S.; Maestro, L.M.; Garcia-Sole, J.; Jaque, D.

    2011-01-01

    Full text: Semiconductor nano-crystals, usually referred as Quantum Dots (QDs) are nowadays regarded as one of the building-blocks in modern photonics. They constitute bright and photostable fluorescence sources whose emission and absorption properties can be adequately tailored through their size. Recent advances on the controlled modification of their surface has made possible the development of water soluble QDs, without causing any deterioration in their fluorescence properties. This has made them excellent optical selective markers to be used in fluorescence bio-imaging experiments. The suitability of colloidal QDs for bio-imaging is pushed forward by their large two-photon absorption cross section so that their visible luminescence (associated to the recombination of electro-hole pairs) can be also efficiently excited under infrared excitation (two-photon excitation). This, in turns, allows for large penetration depths in tissues, minimization of auto-fluorescence and achievement of superior spatial imaging resolution. In addition, recent works have demonstrated the ability of QDs to act as nano-thermometers based on the thermal sensitivity of their fluorescence bands. Based on all these outstanding properties, QDs have been successfully used to mark individual receptors in cell membranes, to intracellular temperature measurements and to label living embryos at different stages. Most of the QD based bio-images reported up to now were obtained by using whether CdSe or CdTe QDs since both are currently commercial available with a high degree of quality. They show similar fluorescence properties and optical performance when used in bio-imaging. Nevertheless, CdTe-QDs have very recently attracted much attention since the hyper-thermal sensitivity of their fluorescence bands was discovered. Based on this, it has been postulated that intracellular thermal sensing with resolutions as large as 0.25 deg C can be achieved based on CdTe-QDs, three times better than

  8. Quantum mechanical cluster calculations of critical scintillation processes

    International Nuclear Information System (INIS)

    Derenzo, Stephen E.; Klintenberg, Mattias K.; Weber, Marvin J.

    2000-01-01

    This paper describes the use of commercial quantum chemistry codes to simulate several critical scintillation processes. The crystal is modeled as a cluster of typically 50 atoms embedded in an array of typically 5,000 point charges designed to reproduce the electrostatic field of the infinite crystal. The Schrodinger equation is solved for the ground, ionized, and excited states of the system to determine the energy and electron wave function. Computational methods for the following critical processes are described: (1) the formation and diffusion of relaxed holes, (2) the formation of excitons, (3) the trapping of electrons and holes by activator atoms, (4) the excitation of activator atoms, and (5) thermal quenching. Examples include hole diffusion in CsI, the exciton in CsI, the excited state of CsI:Tl, the energy barrier for the diffusion of relaxed holes in CaF2 and PbF2, and prompt hole trapping by activator atoms in CaF2:Eu and CdS:Te leading to an ultra-fast (<50ps) scintillation rise time.

  9. Colliding holes in Riemann surfaces and quantum cluster algebras

    Science.gov (United States)

    Chekhov, Leonid; Mazzocco, Marta

    2018-01-01

    In this paper, we describe a new type of surgery for non-compact Riemann surfaces that naturally appears when colliding two holes or two sides of the same hole in an orientable Riemann surface with boundary (and possibly orbifold points). As a result of this surgery, bordered cusps appear on the boundary components of the Riemann surface. In Poincaré uniformization, these bordered cusps correspond to ideal triangles in the fundamental domain. We introduce the notion of bordered cusped Teichmüller space and endow it with a Poisson structure, quantization of which is achieved with a canonical quantum ordering. We give a complete combinatorial description of the bordered cusped Teichmüller space by introducing the notion of maximal cusped lamination, a lamination consisting of geodesic arcs between bordered cusps and closed geodesics homotopic to the boundaries such that it triangulates the Riemann surface. We show that each bordered cusp carries a natural decoration, i.e. a choice of a horocycle, so that the lengths of the arcs in the maximal cusped lamination are defined as λ-lengths in Thurston-Penner terminology. We compute the Goldman bracket explicitly in terms of these λ-lengths and show that the groupoid of flip morphisms acts as a generalized cluster algebra mutation. From the physical point of view, our construction provides an explicit coordinatization of moduli spaces of open/closed string worldsheets and their quantization.

  10. Deposition of size-selected atomic clusters on surfaces

    International Nuclear Information System (INIS)

    Carroll, S.J.

    1999-06-01

    This dissertation presents technical developments and experimental and computational investigations concerned with the deposition of atomic clusters onto surfaces. It consists of a collection of papers, in which the main body of results are contained, and four chapters presenting a subject review, computational and experimental techniques and a summary of the results presented in full within the papers. Technical work includes the optimization of an existing gas condensation cluster source based on evaporation, and the design, construction and optimization of a new gas condensation cluster source based on RF magnetron sputtering (detailed in Paper 1). The result of cluster deposition onto surfaces is found to depend on the cluster deposition energy; three impact energy regimes are explored in this work. (1) Low energy: n clusters create a defect in the surface, which pins the cluster in place, inhibiting cluster diffusion at room temperature (Paper V). (3) High energy: > 50 eV/atom. The clusters implant into the surface. For Ag 20 -Ag 200 clusters, the implantation depth is found to scale linearly with the impact energy and inversely with the cross-sectional area of the cluster, with an offset due to energy lost to the elastic compression of the surface (Paper VI). For smaller (Ag 3 ) clusters the orientation of the cluster with respect to the surface and the precise impact site play an important role; the impact energy has to be 'focused' in order for cluster implantation to occur (Paper VII). The application of deposited clusters for the creation of Si nanostructures by plasma etching is explored in Paper VIII. (author)

  11. Atomic size effect on the formation of ionized cluster beam epitaxy in Lennard-Jones systems

    International Nuclear Information System (INIS)

    Hsieh Horngming; Averback, R.S.

    1991-01-01

    Ionized cluster beam deposition is studied by molecular dynamics simulations in which the atomic size of incident cluster atoms is different from the size of substrate atoms. Lennard-Jones interatomic potentials are used for the two-component system. The results provide the morphologies of the overlayers for various atomic sizes and are compared to simulation results of molecular beam epitaxy. (orig.)

  12. Sample size adjustments for varying cluster sizes in cluster randomized trials with binary outcomes analyzed with second-order PQL mixed logistic regression.

    Science.gov (United States)

    Candel, Math J J M; Van Breukelen, Gerard J P

    2010-06-30

    Adjustments of sample size formulas are given for varying cluster sizes in cluster randomized trials with a binary outcome when testing the treatment effect with mixed effects logistic regression using second-order penalized quasi-likelihood estimation (PQL). Starting from first-order marginal quasi-likelihood (MQL) estimation of the treatment effect, the asymptotic relative efficiency of unequal versus equal cluster sizes is derived. A Monte Carlo simulation study shows this asymptotic relative efficiency to be rather accurate for realistic sample sizes, when employing second-order PQL. An approximate, simpler formula is presented to estimate the efficiency loss due to varying cluster sizes when planning a trial. In many cases sampling 14 per cent more clusters is sufficient to repair the efficiency loss due to varying cluster sizes. Since current closed-form formulas for sample size calculation are based on first-order MQL, planning a trial also requires a conversion factor to obtain the variance of the second-order PQL estimator. In a second Monte Carlo study, this conversion factor turned out to be 1.25 at most. (c) 2010 John Wiley & Sons, Ltd.

  13. Chemisorption on size-selected metal clusters: activation barriers and chemical reactions for deuterium and aluminum cluster ions

    International Nuclear Information System (INIS)

    Jarrold, M.F.; Bower, J.E.

    1988-01-01

    The authors describe a new approach to investigating chemisorption on size-selected metal clusters. This approach involves investigating the collision-energy dependence of chemisorption using low-energy ion beam techniques. The method provides a direct measure of the activation barrier for chemisorption and in some cases an estimate of the desorption energy as well. They describe the application of this technique to chemisorption of deuterium on size-selected aluminum clusters. The activation barriers increase with cluster size (from a little over 1 eV for Al 10 + to around 2 eV for Al 27 + ) and show significant odd-even oscillations. The activation barriers for the clusters with an odd number of atoms are larger than those for the even-numbered clusters. In addition to chemisorption of deuterium onto the clusters, chemical reactions were observed, often resulting in cluster fragmentation. The main products observed were Al/sub n-1/D + , Al/sub n-2/ + , and Al + for clusters with n + and Al/sub n-1/D + for the larger clusters

  14. Soft landing of size selected clusters in rare gas matrices

    International Nuclear Information System (INIS)

    Lau, J.T; Wurth, W.; Ehrke, H-U.; Achleitner, A.

    2003-01-01

    Soft landing of mass selected clusters in rare gas matrices is a technique used to preserve mass selection in cluster deposition. To prevent fragmentation upon deposition, the substrate is covered with rare gas matrices to dissipate the cluster kinetic energy upon impact. Theoretical and experimental studies demonstrate the power of this technique. Besides STM, optical absorption, excitation, and fluorescence experiments, x-ray absorption at core levels can be used as a tool to study soft landing conditions, as will be shown here. X-ray absorption spectroscopy is also well suited to follow diffusion and agglomeration of clusters on surfaces via energy shifts in core level absorption

  15. Coronene molecules in helium clusters: Quantum and classical studies of energies and configurations

    Energy Technology Data Exchange (ETDEWEB)

    Rodríguez-Cantano, Rocío; Pérez de Tudela, Ricardo; Bartolomei, Massimiliano; Hernández, Marta I.; Campos-Martínez, José; González-Lezana, Tomás, E-mail: t.gonzalez.lezana@csic.es; Villarreal, Pablo [Instituto de Física Fundamental, IFF-CSIC, Serrano 123, 28006 Madrid (Spain); Hernández-Rojas, Javier; Bretón, José [Departamento de Física and IUdEA, Universidad de La Laguna, 38205 Tenerife (Spain)

    2015-12-14

    Coronene-doped helium clusters have been studied by means of classical and quantum mechanical (QM) methods using a recently developed He–C{sub 24}H{sub 12} global potential based on the use of optimized atom-bond improved Lennard-Jones functions. Equilibrium energies and geometries at global and local minima for systems with up to 69 He atoms were calculated by means of an evolutive algorithm and a basin-hopping approach and compared with results from path integral Monte Carlo (PIMC) calculations at 2 K. A detailed analysis performed for the smallest sizes shows that the precise localization of the He atoms forming the first solvation layer over the molecular substrate is affected by differences between relative potential minima. The comparison of the PIMC results with the predictions from the classical approaches and with diffusion Monte Carlo results allows to examine the importance of both the QM and thermal effects.

  16. Cluster analysis of rural, urban, and curbside atmospheric particle size data.

    Science.gov (United States)

    Beddows, David C S; Dall'Osto, Manuel; Harrison, Roy M

    2009-07-01

    Particle size is a key determinant of the hazard posed by airborne particles. Continuous multivariate particle size data have been collected using aerosol particle size spectrometers sited at four locations within the UK: Harwell (Oxfordshire); Regents Park (London); British Telecom Tower (London); and Marylebone Road (London). These data have been analyzed using k-means cluster analysis, deduced to be the preferred cluster analysis technique, selected from an option of four partitional cluster packages, namelythe following: Fuzzy; k-means; k-median; and Model-Based clustering. Using cluster validation indices k-means clustering was shown to produce clusters with the smallest size, furthest separation, and importantly the highest degree of similarity between the elements within each partition. Using k-means clustering, the complexity of the data set is reduced allowing characterization of the data according to the temporal and spatial trends of the clusters. At Harwell, the rural background measurement site, the cluster analysis showed that the spectra may be differentiated by their modal-diameters and average temporal trends showing either high counts during the day-time or night-time hours. Likewise for the urban sites, the cluster analysis differentiated the spectra into a small number of size distributions according their modal-diameter, the location of the measurement site, and time of day. The responsible aerosol emission, formation, and dynamic processes can be inferred according to the cluster characteristics and correlation to concurrently measured meteorological, gas phase, and particle phase measurements.

  17. Relative efficiency of unequal versus equal cluster sizes in cluster randomized trials using generalized estimating equation models.

    Science.gov (United States)

    Liu, Jingxia; Colditz, Graham A

    2018-05-01

    There is growing interest in conducting cluster randomized trials (CRTs). For simplicity in sample size calculation, the cluster sizes are assumed to be identical across all clusters. However, equal cluster sizes are not guaranteed in practice. Therefore, the relative efficiency (RE) of unequal versus equal cluster sizes has been investigated when testing the treatment effect. One of the most important approaches to analyze a set of correlated data is the generalized estimating equation (GEE) proposed by Liang and Zeger, in which the "working correlation structure" is introduced and the association pattern depends on a vector of association parameters denoted by ρ. In this paper, we utilize GEE models to test the treatment effect in a two-group comparison for continuous, binary, or count data in CRTs. The variances of the estimator of the treatment effect are derived for the different types of outcome. RE is defined as the ratio of variance of the estimator of the treatment effect for equal to unequal cluster sizes. We discuss a commonly used structure in CRTs-exchangeable, and derive the simpler formula of RE with continuous, binary, and count outcomes. Finally, REs are investigated for several scenarios of cluster size distributions through simulation studies. We propose an adjusted sample size due to efficiency loss. Additionally, we also propose an optimal sample size estimation based on the GEE models under a fixed budget for known and unknown association parameter (ρ) in the working correlation structure within the cluster. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Holographic relaxation of finite size isolated quantum systems

    International Nuclear Information System (INIS)

    Abajo-Arrastia, Javier; Silva, Emilia da; Lopez, Esperanza; Mas, Javier; Serantes, Alexandre

    2014-01-01

    We study holographically the out of equilibrium dynamics of a finite size closed quantum system in 2+1 dimensions, modelled by the collapse of a shell of a massless scalar field in AdS_4. In global coordinates there exists a variety of evolutions towards final black hole formation which we relate with different patterns of relaxation in the dual field theory. For large scalar initial data rapid thermalization is achieved as a priori expected. Interesting phenomena appear for small enough amplitudes. Such shells do not generate a black hole by direct collapse, but quite generically, an apparent horizon emerges after enough bounces off the AdS boundary. We relate this bulk evolution with relaxation processes at strong coupling which delay in reaching an ergodic stage. Besides the dynamics of bulk fields, we monitor the entanglement entropy, finding that it oscillates quasi-periodically before final equilibration. The radial position of the travelling shell is brought in correspondence with the evolution of the pattern of entanglement in the dual field theory. We propose, thereafter, that the observed oscillations are the dual counterpart of the quantum revivals studied in the literature. The entanglement entropy is not only able to portrait the streaming of entangled excitations, but it is also a useful probe of interaction effects

  19. Growth of group II-VI semiconductor quantum dots with strong quantum confinement and low size dispersion

    Science.gov (United States)

    Pandey, Praveen K.; Sharma, Kriti; Nagpal, Swati; Bhatnagar, P. K.; Mathur, P. C.

    2003-11-01

    CdTe quantum dots embedded in glass matrix are grown using two-step annealing method. The results for the optical transmission characterization are analysed and compared with the results obtained from CdTe quantum dots grown using conventional single-step annealing method. A theoretical model for the absorption spectra is used to quantitatively estimate the size dispersion in the two cases. In the present work, it is established that the quantum dots grown using two-step annealing method have stronger quantum confinement, reduced size dispersion and higher volume ratio as compared to the single-step annealed samples. (

  20. Implementing quantum information splitting using a five-partite cluster state in cavity QED

    International Nuclear Information System (INIS)

    Ye Liu; Song Qingmin; Li Aixia

    2010-01-01

    We propose an explicit scheme for splitting up quantum information into parts using five-atom cluster states in cavity quantum electrodynamics (QED). It is found that the quantum information splitting of an arbitrary two-atomic state can be realized by using the five-atom cluster state. During the process, the cavity fields are excited only virtually. The scheme is insensitive to cavity decay. Therefore, the scheme can be experimentally realized using a range of current cavity QED techniques. The schemes considered here are also secure against certain eavesdropping attacks.

  1. An efficient deterministic secure quantum communication scheme based on cluster states and identity authentication

    International Nuclear Information System (INIS)

    Wen-Jie, Liu; Han-Wu, Chen; Zhi-Qiang, Li; Zhi-Hao, Liu; Wen-Bo, Hu; Ting-Huai, Ma

    2009-01-01

    A novel efficient deterministic secure quantum communication scheme based on four-qubit cluster states and single-photon identity authentication is proposed. In this scheme, the two authenticated users can transmit two bits of classical information per cluster state, and its efficiency of the quantum communication is 1/3, which is approximately 1.67 times that of the previous protocol presented by Wang et al [Chin. Phys. Lett. 23 (2006) 2658]. Security analysis shows the present scheme is secure against intercept-resend attack and the impersonator's attack. Furthermore, it is more economic with present-day techniques and easily processed by a one-way quantum computer. (general)

  2. Size-dependent electronic eigenstates of multilayer organic quantum wells

    International Nuclear Information System (INIS)

    Nguyen Ba An; Hanamura, E.

    1995-09-01

    A detailed theoretical treatment is given eigenfunctions and eigenenergies of a multilayer organic quantum well sandwiched between two different dielectric media. The abrupt change of dielectric constants at the interfaces distorts the wave function and results in possible surface states in addition to propagating states. The proper boundary conditions are accounted for by the method of image charges. Analytic criteria for existence of surface states are established using the nearest layers approximation, which depend not only on the intralayer parameters but also on the number of layers. The size dependence together with the dependence on signs and relative magnitudes of the structure parameters fully determine the energy spectrum of propagating states as well as the number and the location of surface states. (author). 28 refs, 10 figs, 2 tabs

  3. Fault-tolerant measurement-based quantum computing with continuous-variable cluster states.

    Science.gov (United States)

    Menicucci, Nicolas C

    2014-03-28

    A long-standing open question about Gaussian continuous-variable cluster states is whether they enable fault-tolerant measurement-based quantum computation. The answer is yes. Initial squeezing in the cluster above a threshold value of 20.5 dB ensures that errors from finite squeezing acting on encoded qubits are below the fault-tolerance threshold of known qubit-based error-correcting codes. By concatenating with one of these codes and using ancilla-based error correction, fault-tolerant measurement-based quantum computation of theoretically indefinite length is possible with finitely squeezed cluster states.

  4. Accounting for One-Group Clustering in Effect-Size Estimation

    Science.gov (United States)

    Citkowicz, Martyna; Hedges, Larry V.

    2013-01-01

    In some instances, intentionally or not, study designs are such that there is clustering in one group but not in the other. This paper describes methods for computing effect size estimates and their variances when there is clustering in only one group and the analysis has not taken that clustering into account. The authors provide the effect size…

  5. Optimizing the maximum reported cluster size in the spatial scan statistic for ordinal data.

    Science.gov (United States)

    Kim, Sehwi; Jung, Inkyung

    2017-01-01

    The spatial scan statistic is an important tool for spatial cluster detection. There have been numerous studies on scanning window shapes. However, little research has been done on the maximum scanning window size or maximum reported cluster size. Recently, Han et al. proposed to use the Gini coefficient to optimize the maximum reported cluster size. However, the method has been developed and evaluated only for the Poisson model. We adopt the Gini coefficient to be applicable to the spatial scan statistic for ordinal data to determine the optimal maximum reported cluster size. Through a simulation study and application to a real data example, we evaluate the performance of the proposed approach. With some sophisticated modification, the Gini coefficient can be effectively employed for the ordinal model. The Gini coefficient most often picked the optimal maximum reported cluster sizes that were the same as or smaller than the true cluster sizes with very high accuracy. It seems that we can obtain a more refined collection of clusters by using the Gini coefficient. The Gini coefficient developed specifically for the ordinal model can be useful for optimizing the maximum reported cluster size for ordinal data and helpful for properly and informatively discovering cluster patterns.

  6. An Experimental Observation of Axial Variation of Average Size of Methane Clusters in a Gas Jet

    International Nuclear Information System (INIS)

    Ji-Feng, Han; Chao-Wen, Yang; Jing-Wei, Miao; Jian-Feng, Lu; Meng, Liu; Xiao-Bing, Luo; Mian-Gong, Shi

    2010-01-01

    Axial variation of average size of methane clusters in a gas jet produced by supersonic expansion of methane through a cylindrical nozzle of 0.8 mm in diameter is observed using a Rayleigh scattering method. The scattered light intensity exhibits a power scaling on the backing pressure ranging from 16 to 50 bar, and the power is strongly Z dependent varying from 8.4 (Z = 3 mm) to 5.4 (Z = 11 mm), which is much larger than that of the argon cluster. The scattered light intensity versus axial position shows that the position of 5 mm has the maximum signal intensity. The estimation of the average cluster size on axial position Z indicates that the cluster growth process goes forward until the maximum average cluster size is reached at Z = 9 mm, and the average cluster size will decrease gradually for Z > 9 mm

  7. Quantum dynamics of small H2 and D2 clusters in the large cage of structure II clathrate hydrate: Energetics, occupancy, and vibrationally averaged cluster structures

    Science.gov (United States)

    Sebastianelli, Francesco; Xu, Minzhong; Bačić, Zlatko

    2008-12-01

    We report diffusion Monte Carlo (DMC) calculations of the quantum translation-rotation (T-R) dynamics of one to five para-H2 (p-H2) and ortho-D2 (o-D2) molecules inside the large hexakaidecahedral (51264) cage of the structure II clathrate hydrate, which was taken to be rigid. These calculations provide a quantitative description of the size evolution of the ground-state properties, energetics, and the vibrationally averaged geometries, of small (p-H2)n and (o-D2)n clusters, n=1-5, in nanoconfinement. The zero-point energy (ZPE) of the T-R motions rises steeply with the cluster size, reaching 74% of the potential well depth for the caged (p-H2)4. At low temperatures, the rapid increase of the cluster ZPE as a function of n is the main factor that limits the occupancy of the large cage to at most four H2 or D2 molecules, in agreement with experiments. Our DMC results concerning the vibrationally averaged spatial distribution of four D2 molecules, their mean distance from the cage center, the D2-D2 separation, and the specific orientation and localization of the tetrahedral (D2)4 cluster relative to the framework of the large cage, agree very well with the low-temperature neutron diffraction experiments involving the large cage with the quadruple D2 occupancy.

  8. Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency

    Energy Technology Data Exchange (ETDEWEB)

    Rintelman, Jamie Marie [Iowa State Univ., Ames, IA (United States)

    2004-12-19

    Chemistry is a field of great breadth and variety. It is this diversity that makes for both an interesting and challenging field. My interests have spanned three major areas of theoretical chemistry: applications, method development, and method evaluation. The topics presented in this thesis are as follows: (1) a multi-reference study of the geometries and relative energies of four atom silicon carbide clusters in the gas phase; (2) the reaction of acetylene on the Si(100)-(2x1) surface; (3) an improvement to the Effective Fragment Potential (EFP) solvent model to enable the study of reactions in both aqueous and nonaqueous solution; and (4) an evaluation of the size consistency of Multireference Perturbation Theory (MRPT). In the following section, the author briefly discusses two topics central to, and present throughout, this thesis: Multi-reference methods and Quantum Mechanics/Molecular Mechanics (QM/MM) methods.

  9. Perspectives for quantum interference with biomolecules and biomolecular clusters

    International Nuclear Information System (INIS)

    Geyer, P; Sezer, U; Rodewald, J; Mairhofer, L; Dörre, N; Haslinger, P; Eibenberger, S; Brand, C; Arndt, M

    2016-01-01

    Modern quantum optics encompasses a wide field of phenomena that are either related to the discrete quantum nature of light, the quantum wave nature of matter or light–matter interactions. We here discuss new perspectives for quantum optics with biological nanoparticles. We focus in particular on the prospects of matter-wave interferometry with amino acids, nucleotides, polypeptides or DNA strands. We motivate the challenge of preparing these objects in a ‘biomimetic’ environment and argue that hydrated molecular beam sources are promising tools for quantum-assisted metrology. The method exploits the high sensitivity of matter-wave interference fringes to dephasing and shifts in the presence of external perturbations to access and determine molecular properties. (invited comment)

  10. Modeling of correlated data with informative cluster sizes: An evaluation of joint modeling and within-cluster resampling approaches.

    Science.gov (United States)

    Zhang, Bo; Liu, Wei; Zhang, Zhiwei; Qu, Yanping; Chen, Zhen; Albert, Paul S

    2017-08-01

    Joint modeling and within-cluster resampling are two approaches that are used for analyzing correlated data with informative cluster sizes. Motivated by a developmental toxicity study, we examined the performances and validity of these two approaches in testing covariate effects in generalized linear mixed-effects models. We show that the joint modeling approach is robust to the misspecification of cluster size models in terms of Type I and Type II errors when the corresponding covariates are not included in the random effects structure; otherwise, statistical tests may be affected. We also evaluate the performance of the within-cluster resampling procedure and thoroughly investigate the validity of it in modeling correlated data with informative cluster sizes. We show that within-cluster resampling is a valid alternative to joint modeling for cluster-specific covariates, but it is invalid for time-dependent covariates. The two methods are applied to a developmental toxicity study that investigated the effect of exposure to diethylene glycol dimethyl ether.

  11. Fully accelerating quantum Monte Carlo simulations of real materials on GPU clusters

    Science.gov (United States)

    Esler, Kenneth

    2011-03-01

    Quantum Monte Carlo (QMC) has proved to be an invaluable tool for predicting the properties of matter from fundamental principles, combining very high accuracy with extreme parallel scalability. By solving the many-body Schrödinger equation through a stochastic projection, it achieves greater accuracy than mean-field methods and better scaling with system size than quantum chemical methods, enabling scientific discovery across a broad spectrum of disciplines. In recent years, graphics processing units (GPUs) have provided a high-performance and low-cost new approach to scientific computing, and GPU-based supercomputers are now among the fastest in the world. The multiple forms of parallelism afforded by QMC algorithms make the method an ideal candidate for acceleration in the many-core paradigm. We present the results of porting the QMCPACK code to run on GPU clusters using the NVIDIA CUDA platform. Using mixed precision on GPUs and MPI for intercommunication, we observe typical full-application speedups of approximately 10x to 15x relative to quad-core CPUs alone, while reproducing the double-precision CPU results within statistical error. We discuss the algorithm modifications necessary to achieve good performance on this heterogeneous architecture and present the results of applying our code to molecules and bulk materials. Supported by the U.S. DOE under Contract No. DOE-DE-FG05-08OR23336 and by the NSF under No. 0904572.

  12. QUANTUM CALCULATIONS OF ENERGETICS OF RHENIUM CLUSTERS IN TUNGSTEN

    Energy Technology Data Exchange (ETDEWEB)

    Setyawan, Wahyu; Nandipati, Giridhar; Roche, Kenneth J.; Kurtz, Richard J.; Wirth, Brian D.

    2015-09-22

    Density functional theory was employed to explore the energetic properties of clusters up to size 2 of Re in W. While WW<111> is the most stable intrinsic dumbbell, ReW<110> is more stable than ReW<111>. However, when they are trapped by a substitutional Re (Re_s), ReW<111> becomes more stable than ReW<110>. In this case, the most stable configuration forms a ReWRe crowdion with the W atom in between the Re atoms. Simulations of a ReW[111] (dumbbell’s vector is from Re to W) approaching a Re_s along [111] indicate that the binding energy decreases from 0.83 eV at the first nearest neighbor (NN1) to 0.10 eV at NN3 and ~0 at NN4. In addition, while ReW<111> and ReW<110> are stable near a Re_s at NN1, the ReW<100> instantaneously rotates toward ReW<111>.

  13. Vapor-liquid-solid mechanisms: Challenges for nanosized quantum cluster/dot/wire materials

    Science.gov (United States)

    Cheyssac, P.; Sacilotti, M.; Patriarche, G.

    2006-08-01

    The growth mechanism model of a nanoscaled material is a critical step that has to be refined for a better understanding of a nanostructure's dot/wire fabrication. To do so, the growth mechanism will be discussed in this paper and the influence of the size of the metallic nanocluster starting point, referred to later as "size effect," will be studied. Among many of the so-called size effects, a tremendous decrease of the melting point of the metallic nanocluster changes the physical properties as well as the physical/mechanical interactions inside the growing structure composed of a metallic dot on top of a column. The thermodynamic size effect is related to the bending or curvature of chains of atoms, giving rise to the weakening of bonds between them; this size or curvature effect is described and approached to crystal nanodot/wire growth. We will describe this effect as that of a "cooking machine" when the number of atoms decreases from ˜1023at./cm3 for a bulk material to a few tens of them in a 1-2nm diameter sphere. The decrease of the number of atoms in a metallic cluster from such an enormous quantity is accompanied by a lowering of the melting temperature that extends from 200 up to 1000K, depending on the metallic material and its size under study. In this respect, the vapor-liquid-solid (VLS) model, which is the most utilized growth mechanism for quantum nanowires and nanodots, is critically exposed to size or curvature effects (CEs). More precisely, interactions in the vicinity of the growth regions should be reexamined. Some results illustrating the growth of micrometer-/nanometer-sized materials are presented in order to corroborate the CE/VLS models utilized by many research groups in today's nanosciences world. Examples of metallic clusters and semiconducting wires will be presented. The results and comments presented in this paper can be seen as a challenge to be overcome. From them, we expect that in a near future an improved model can be exposed

  14. The size of clusters in a neutrino-dominated universe

    International Nuclear Information System (INIS)

    White, S.D.M.; Davis, M.; Frenk, C.S.

    1984-01-01

    Quite soon after the first collapse of structure almost half the matter in a neutrino-dominated universe is expected to reside in clusters. The masses and binding energies of these neutrino clusters are too large for them to be identified with observed galaxy clusters. Even if such objects were able to suppress all galaxy formation, their X-ray emission would, however, make them highly visible if more than 2.5 per cent of their mass was in ordinary matter. Such a low baryon density leads to insufficient cooling for galaxies to form in pancakes. A neutrino-dominated universe appears to conflict with observation irrespective of the details of the processes which govern galaxy formation. (author)

  15. Reversing Size-Dependent Trends in the Oxidation of Copper Clusters through Support Effects: Reversing Size-Dependent Trends in the Oxidation of Copper Clusters through Support Effects

    Energy Technology Data Exchange (ETDEWEB)

    Mammen, Nisha [Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, -560064 Bangalore India; Spanu, Leonardo [Shell Technology Center, Shell India Markets Private Limited, -560048 Bangalore India; Tyo, Eric C. [Materials Science Division, Argonne National Laboratory, 60439 Argonne IL USA; Yang, Bing [Materials Science Division, Argonne National Laboratory, 60439 Argonne IL USA; Halder, Avik [Materials Science Division, Argonne National Laboratory, 60439 Argonne IL USA; Seifert, Sönke [X-ray Science Division, Argonne National Laboratory, 60439 Argonne IL USA; Pellin, Michael J. [Materials Science Division, Argonne National Laboratory, 60439 Argonne IL USA; Vajda, Stefan [Materials Science Division, Argonne National Laboratory, 60439 Argonne IL USA; Institute for Molecular Engineering, The University of Chicago, 60637 Chicago IL USA; Narasimhan, Shobhana [Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, -560064 Bangalore India

    2017-12-22

    Having the ability to tune the oxidation state of Cu nanoparticles is essential for their utility as catalysts. The degree of oxidation that maximizes product yield and selectivity is known to vary, depending on the particular reaction. Using first principles calculations and XANES measurements, we show that for subnanometer sizes in the gas phase, smaller Cu clusters are more resistant to oxidation. However, this trend is reversed upon deposition on an alumina support. We are able to explain this result in terms of strong cluster-support interactions, which differ significantly for the oxidized and elemental clusters. The stable cluster phases also feature novel oxygen stoichiometries. Our results suggest that one can tune the degree of oxidation of Cu catalysts by optimizing not just their size, but also the support they are deposited on.

  16. Bridging quantum chemistry and nuclear structure theory: Coupled-cluster calculations for closed- and open-shell nuclei

    International Nuclear Information System (INIS)

    Piecuch, Piotr; Wloch, Marta; Gour, Jeffrey R.; Dean, David J.; Papenbrock, Thomas; Hjorth-Jensen, Morten

    2005-01-01

    We review basic elements of the single-reference coupled-cluster theory and discuss large scale ab initio calculations of ground and excited states of 15O, 16O, and 17O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we obtain the converged results for 16O and promising preliminary results for 15O and 17O at the level of two-body interactions. The calculated properties other than energies include matter density, charge radius, and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to 7 or 8 major oscillator shells, for which non-truncated shell-model calculations for nuclei with A = 15 17 active particles are presently not possible. We argue that the use of coupled-cluster methods and computer algorithms developed by quantum chemists to calculate properties of nuclei is an important step toward the development of accurate and affordable many-body theories that cross the boundaries of various physical sciences

  17. Electron impact fragmentation of size-selected krypton clusters

    Czech Academy of Sciences Publication Activity Database

    Steinbach, Ch.; Fárník, Michal; Buck, U.; Brindle, C. A.; Janda, K. C.

    2006-01-01

    Roč. 110, č. 29 (2006), s. 9108-9115 ISSN 1089-5639 Grant - others:Deutsche Forschungsgemeinschaft(DE) GRK 782; US National Science Foundation(US) CHE-0213149 Institutional research plan: CEZ:AV0Z40400503 Keywords : rare-gas cluster * bombardment fragmentation * scattering analysis Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.047, year: 2006

  18. Superresolution Imaging of Aquaporin-4 Cluster Size in Antibody-Stained Paraffin Brain Sections.

    Science.gov (United States)

    Smith, Alex J; Verkman, Alan S

    2015-12-15

    The water channel aquaporin-4 (AQP4) forms supramolecular clusters whose size is determined by the ratio of M1- and M23-AQP4 isoforms. In cultured astrocytes, differences in the subcellular localization and macromolecular interactions of small and large AQP4 clusters results in distinct physiological roles for M1- and M23-AQP4. Here, we developed quantitative superresolution optical imaging methodology to measure AQP4 cluster size in antibody-stained paraffin sections of mouse cerebral cortex and spinal cord, human postmortem brain, and glioma biopsy specimens. This methodology was used to demonstrate that large AQP4 clusters are formed in AQP4(-/-) astrocytes transfected with only M23-AQP4, but not in those expressing only M1-AQP4, both in vitro and in vivo. Native AQP4 in mouse cortex, where both isoforms are expressed, was enriched in astrocyte foot-processes adjacent to microcapillaries; clusters in perivascular regions of the cortex were larger than in parenchymal regions, demonstrating size-dependent subcellular segregation of AQP4 clusters. Two-color superresolution imaging demonstrated colocalization of Kir4.1 with AQP4 clusters in perivascular areas but not in parenchyma. Surprisingly, the subcellular distribution of AQP4 clusters was different between gray and white matter astrocytes in spinal cord, demonstrating regional specificity in cluster polarization. Changes in AQP4 subcellular distribution are associated with several neurological diseases and we demonstrate that AQP4 clustering was preserved in a postmortem human cortical brain tissue specimen, but that AQP4 was not substantially clustered in a human glioblastoma specimen despite high-level expression. Our results demonstrate the utility of superresolution optical imaging for measuring the size of AQP4 supramolecular clusters in paraffin sections of brain tissue and support AQP4 cluster size as a primary determinant of its subcellular distribution. Copyright © 2015 Biophysical Society

  19. Effect of laser spot size on fusion neutron yield in laser–deuterium cluster interactions

    International Nuclear Information System (INIS)

    Chen Guanglong; Lu Haiyang; Wang Cheng; Liu Jiansheng; Li Ruxin; Ni Guoquan; Xu Zhizhan

    2008-01-01

    The effect of the laser spot size on the neutron yield of table-top nuclear fusion from explosions of a femtosecond intense laser pulse heated deuterium clusters is investigated by using a simplified model, in which the cluster size distribution and the energy attenuation of the laser as it propagates through the cluster jet are taken into account. It has been found that there exists a proper laser spot size for the maximum fusion neutron yield for a given laser pulse and a specific deuterium gas cluster jet. The proper spot size, which is dependent on the laser parameters and the cluster jet parameters, has been calculated and compared with the available experimental data. A reasonable agreement between the calculated results and the published experimental results is found

  20. [Electronic and structural properties of individual nanometer-size supported metallic clusters

    International Nuclear Information System (INIS)

    Reifenberger, R.

    1993-01-01

    This report summarizes the work performed under contract DOE-FCO2-84ER45162. During the past ten years, our study of electron emission from laser-illuminated field emission tips has taken on a broader scope by addressing problems of direct interest to those concerned with the unique physical and chemical properties of nanometer-size clusters. The work performed has demonstrated that much needed data can be obtained on individual nanometer-size clusters supported on a wide-variety of different substrates. The work was performed in collaboration with R.P. Andres in the School of Chemical Engineering at Purdue University. The Multiple Expansion Cluster Source developed by Andres and his students was essential for producing the nanometer-size clusters studied. The following report features a discussion of these results. This report provides a motivation for studying the properties of nanometer-size clusters and summarizes the results obtained

  1. [Electronic and structural properties of individual nanometer-size supported metallic clusters]. Final performance report

    Energy Technology Data Exchange (ETDEWEB)

    Reifenberger, R.

    1993-09-01

    This report summarizes the work performed under contract DOE-FCO2-84ER45162. During the past ten years, our study of electron emission from laser-illuminated field emission tips has taken on a broader scope by addressing problems of direct interest to those concerned with the unique physical and chemical properties of nanometer-size clusters. The work performed has demonstrated that much needed data can be obtained on individual nanometer-size clusters supported on a wide-variety of different substrates. The work was performed in collaboration with R.P. Andres in the School of Chemical Engineering at Purdue University. The Multiple Expansion Cluster Source developed by Andres and his students was essential for producing the nanometer-size clusters studied. The following report features a discussion of these results. This report provides a motivation for studying the properties of nanometer-size clusters and summarizes the results obtained.

  2. Model selection for semiparametric marginal mean regression accounting for within-cluster subsampling variability and informative cluster size.

    Science.gov (United States)

    Shen, Chung-Wei; Chen, Yi-Hau

    2018-03-13

    We propose a model selection criterion for semiparametric marginal mean regression based on generalized estimating equations. The work is motivated by a longitudinal study on the physical frailty outcome in the elderly, where the cluster size, that is, the number of the observed outcomes in each subject, is "informative" in the sense that it is related to the frailty outcome itself. The new proposal, called Resampling Cluster Information Criterion (RCIC), is based on the resampling idea utilized in the within-cluster resampling method (Hoffman, Sen, and Weinberg, 2001, Biometrika 88, 1121-1134) and accommodates informative cluster size. The implementation of RCIC, however, is free of performing actual resampling of the data and hence is computationally convenient. Compared with the existing model selection methods for marginal mean regression, the RCIC method incorporates an additional component accounting for variability of the model over within-cluster subsampling, and leads to remarkable improvements in selecting the correct model, regardless of whether the cluster size is informative or not. Applying the RCIC method to the longitudinal frailty study, we identify being female, old age, low income and life satisfaction, and chronic health conditions as significant risk factors for physical frailty in the elderly. © 2018, The International Biometric Society.

  3. Detecting space-time disease clusters with arbitrary shapes and sizes using a co-clustering approach

    Directory of Open Access Journals (Sweden)

    Sami Ullah

    2017-11-01

    Full Text Available Ability to detect potential space-time clusters in spatio-temporal data on disease occurrences is necessary for conducting surveillance and implementing disease prevention policies. Most existing techniques use geometrically shaped (circular, elliptical or square scanning windows to discover disease clusters. In certain situations, where the disease occurrences tend to cluster in very irregularly shaped areas, these algorithms are not feasible in practise for the detection of space-time clusters. To address this problem, a new algorithm is proposed, which uses a co-clustering strategy to detect prospective and retrospective space-time disease clusters with no restriction on shape and size. The proposed method detects space-time disease clusters by tracking the changes in space–time occurrence structure instead of an in-depth search over space. This method was utilised to detect potential clusters in the annual and monthly malaria data in Khyber Pakhtunkhwa Province, Pakistan from 2012 to 2016 visualising the results on a heat map. The results of the annual data analysis showed that the most likely hotspot emerged in three sub-regions in the years 2013-2014. The most likely hotspots in monthly data appeared in the month of July to October in each year and showed a strong periodic trend.

  4. Combinatorial Clustering Algorithm of Quantum-Behaved Particle Swarm Optimization and Cloud Model

    Directory of Open Access Journals (Sweden)

    Mi-Yuan Shan

    2013-01-01

    Full Text Available We propose a combinatorial clustering algorithm of cloud model and quantum-behaved particle swarm optimization (COCQPSO to solve the stochastic problem. The algorithm employs a novel probability model as well as a permutation-based local search method. We are setting the parameters of COCQPSO based on the design of experiment. In the comprehensive computational study, we scrutinize the performance of COCQPSO on a set of widely used benchmark instances. By benchmarking combinatorial clustering algorithm with state-of-the-art algorithms, we can show that its performance compares very favorably. The fuzzy combinatorial optimization algorithm of cloud model and quantum-behaved particle swarm optimization (FCOCQPSO in vague sets (IVSs is more expressive than the other fuzzy sets. Finally, numerical examples show the clustering effectiveness of COCQPSO and FCOCQPSO clustering algorithms which are extremely remarkable.

  5. The Amplification of the Critical Temperature by Quantum Size Effects In a Superlattice of Quantum Wires

    International Nuclear Information System (INIS)

    Bianconi, A.; Missori, M.; Saini, N.L.; Oyanagi, H.; Yamaguchi, H.; Nishihara, Y.; Ha, D.H.; Della Longa, S.

    1995-01-01

    Here we report experimental evidence that the high Tc superconductivity in a cuprate perovskite occurs in a superlattice of quantum wires. The structure of the high Tc superconducting CuO 2 plane in Bi 2 Sr 2 CaCu 2 O 8+y (Bi2212) at the mesoscopic level (10-100 A) has been determined. It is decorated by a plurality of parallel superconducting stripes of width L=14± 1 A defined by the domain walls formed by stripes of width W=11+1 A characterized by a 0.17 A shorter Cu-O (apical) distance and a large tilting angle θ =12±4degree of the distorted square pyramids. We show that this particular heterostructure provides the physical mechanism raising Tc from the low temperature range Tc 2 plane by a factor ∼10 is realized by 1) tuning the Fermi level near the bottom of the second ubband of the stripes, with k y =2π/L, formed by the quantum size effect and 2) by forming a superlattice of wires with domain walls of width W of the order of the superconducting coherence length ξ 0 . (author)

  6. Lieb-Liniger-like model of quantum solvation in CO-{sup 4}He{sub N} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Farrelly, D. [Departamento de Matemáticas y Computación, Universidad de La Rioja, 26006 Logroño (Spain); Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300 (United States); Iñarrea, M.; Salas, J. P. [Área de Física Aplicada, Universidad de La Rioja, 26006 Logroño (Spain); Lanchares, V. [Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300 (United States)

    2016-05-28

    Small {sup 4}He clusters doped with various molecules allow for the study of “quantum solvation” as a function of cluster size. A peculiarity of quantum solvation is that, as the number of {sup 4}He atoms is increased from N = 1, the solvent appears to decouple from the molecule which, in turn, appears to undergo free rotation. This is generally taken to signify the onset of “microscopic superfluidity.” Currently, little is known about the quantum mechanics of the decoupling mechanism, mainly because the system is a quantum (N + 1)-body problem in three dimensions which makes computations difficult. Here, a one-dimensional model is studied in which the {sup 4}He atoms are confined to revolve on a ring and encircle a rotating CO molecule. The Lanczos algorithm is used to investigate the eigenvalue spectrum as the number of {sup 4}He atoms is varied. Substantial solvent decoupling is observed for as few as N = 5 {sup 4}He atoms. Examination of the Hamiltonian matrix, which has an almost block diagonal structure, reveals increasingly weak inter-block (solvent-molecule) coupling as the number of {sup 4}He atoms is increased. In the absence of a dopant molecule the system is similar to a Lieb-Liniger (LL) gas and we find a relatively rapid transition to the LL limit as N is increased. In essence, the molecule initially—for very small N—provides a central, if relatively weak, attraction to organize the cluster; as more {sup 4}He atoms are added, the repulsive interactions between the identical bosons start to dominate as the solvation ring (shell) becomes more crowded which causes the molecule to start to decouple. For low N, the molecule pins the atoms in place relative to itself; as N increases the atom-atom repulsion starts to dominate the Hamiltonian and the molecule decouples. We conclude that, while the notion of superfluidity is a useful and correct description of the decoupling process, a molecular viewpoint provides complementary insights into the

  7. Dynamical entropy, quantum K-systems and clustering

    International Nuclear Information System (INIS)

    Narnhofer, H.

    1989-01-01

    The two possibilities to define a quantum K-system, either using algebraic relations or using properties of the dynamical entropy, are compared. It is shown that under the additional assumption of strong asymptotic abelianess the algebraic relations imply the properties of the dynamical entropy. 14 refs. (Author)

  8. Van der Waals coefficients for alkali metal clusters and their size

    Indian Academy of Sciences (India)

    In this paper we employ the hydrodynamic formulation of time-dependent density functional theory to obtain the van der Waals coefficients 6 and 8 of alkali metal clusters of various sizes including very large clusters. Such calculations become computationally very demanding in the orbital-based Kohn-Sham formalism, ...

  9. Micron-size hydrogen cluster target for laser-driven proton acceleration

    Science.gov (United States)

    Jinno, S.; Kanasaki, M.; Uno, M.; Matsui, R.; Uesaka, M.; Kishimoto, Y.; Fukuda, Y.

    2018-04-01

    As a new laser-driven ion acceleration technique, we proposed a way to produce impurity-free, highly reproducible, and robust proton beams exceeding 100 MeV using a Coulomb explosion of micron-size hydrogen clusters. In this study, micron-size hydrogen clusters were generated by expanding the cooled high-pressure hydrogen gas into a vacuum via a conical nozzle connected to a solenoid valve cooled by a mechanical cryostat. The size distributions of the hydrogen clusters were evaluated by measuring the angular distribution of laser light scattered from the clusters. The data were analyzed mathematically based on the Mie scattering theory combined with the Tikhonov regularization method. The maximum size of the hydrogen cluster at 25 K and 6 MPa in the stagnation state was recognized to be 2.15 ± 0.10 μm. The mean cluster size decreased with increasing temperature, and was found to be much larger than that given by Hagena’s formula. This discrepancy suggests that the micron-size hydrogen clusters were formed by the atomization (spallation) of the liquid or supercritical fluid phase of hydrogen. In addition, the density profiles of the gas phase were evaluated for 25 to 80 K at 6 MPa using a Nomarski interferometer. Based on the measurement results and the equation of state for hydrogen, the cluster mass fraction was obtained. 3D particles-in-cell (PIC) simulations concerning the interaction processes of micron-size hydrogen clusters with high power laser pulses predicted the generation of protons exceeding 100 MeV and accelerating in a laser propagation direction via an anisotropic Coulomb explosion mechanism, thus demonstrating a future candidate in laser-driven proton sources for upcoming multi-petawatt lasers.

  10. Spectral properties and lattice-size dependences in cluster algorithms

    OpenAIRE

    Kerler, W.

    1993-01-01

    Simulation results of Ising systems for several update rules, observables, and dimensions are analyzed. The lattice-size dependence is discussed for the autocorrelation times and for the weights of eigenvalues, giving fit results in the case of power laws. Implications of spectral properties are pointed out and the behavior of a particular observable not governed by detailed balance is explained.

  11. Clustering for high-dimension, low-sample size data using distance vectors

    OpenAIRE

    Terada, Yoshikazu

    2013-01-01

    In high-dimension, low-sample size (HDLSS) data, it is not always true that closeness of two objects reflects a hidden cluster structure. We point out the important fact that it is not the closeness, but the "values" of distance that contain information of the cluster structure in high-dimensional space. Based on this fact, we propose an efficient and simple clustering approach, called distance vector clustering, for HDLSS data. Under the assumptions given in the work of Hall et al. (2005), w...

  12. Evolution of the electronic and ionic structure of Mg clusters with increase in cluster size

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Solov'yov, Ilia; Solov'yov, Andrey V.

    2003-01-01

    The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post–Hartree-Fock many-body perturbation theory accounting for all electrons in the system....... We have investigated the appearance of the elements of the hcp structure and metallic evolution of the magnesium clusters, as well as the stability of linear chains and rings of magnesium atoms. The results obtained are compared with the available experimental data and the results of other...

  13. Quantum teleportation and information splitting via four-qubit cluster state and a Bell state

    Science.gov (United States)

    Ramírez, Marlon David González; Falaye, Babatunde James; Sun, Guo-Hua; Cruz-Irisson, M.; Dong, Shi-Hai

    2017-10-01

    Quantum teleportation provides a "bodiless" way of transmitting the quantum state from one object to another, at a distant location, using a classical communication channel and a previously shared entangled state. In this paper, we present a tripartite scheme for probabilistic teleportation of an arbitrary single qubit state, without losing the information of the state being teleported, via a fourqubit cluster state of the form | ϕ>1234 = α|0000>+ β|1010>+ γ|0101>- η|1111>, as the quantum channel, where the nonzero real numbers α, β, γ, and η satisfy the relation j αj2 + | β|2 + | γ|2 + | η|2 = 1. With the introduction of an auxiliary qubit with state |0>, using a suitable unitary transformation and a positive-operator valued measure (POVM), the receiver can recreate the state of the original qubit. An important advantage of the teleportation scheme demonstrated here is that, if the teleportation fails, it can be repeated without teleporting copies of the unknown quantum state, if the concerned parties share another pair of entangled qubit. We also present a protocol for quantum information splitting of an arbitrary two-particle system via the aforementioned cluster state and a Bell-state as the quantum channel. Problems related to security attacks were examined for both the cases and it was found that this protocol is secure. This protocol is highly efficient and easy to implement.

  14. Endohedral clusterfullerenes--playing with cluster and cage sizes.

    Science.gov (United States)

    Dunsch, Lothar; Yang, Shangfeng

    2007-06-28

    The family of endohedral fullerenes was significantly enlarged within the past six years by the clusterfullerenes containing structures like the M(2)C(2) carbides and the M(3)N nitrides. While the carbide clusters are generated under the standard arc burning conditions according to the stabilisation energy the nitride clusterfullerene type is formed by varying the composition of the cooling gas atmosphere in the arc burning process. The special situation in nitride clusterfullerene synthesis is described in detail and the optimum conditions for the production of nitride clusterfullerenes as the main product in fullerene synthesis are discussed. A review of new nitride clusterfullerenes reported recently is given summarizing the structures, properties and the stability of metal nitride clusterfullerenes. It is shown that all cages with even carbon atoms of C(68) and beyond are available as endohedral nitride clusterstructures. Furthermore the nitride clusterfullerenes are that class of endohedral fullerenes forming the largest number of non-IPR structures. Finally the prospects of this evolving field are briefly discussed taking the superior stability of these endohedral clusterfullerenes into account.

  15. Six-qubit two-photon hyperentangled cluster states: Characterization and application to quantum computation

    International Nuclear Information System (INIS)

    Vallone, Giuseppe; Donati, Gaia; Ceccarelli, Raino; Mataloni, Paolo

    2010-01-01

    Six-qubit cluster states built on the simultaneous entanglement of two photons in three independent degrees of freedom, that is, polarization and a double longitudinal momentum, have been recently demonstrated. We present here the peculiar entanglement properties of the linear cluster state |L-tildeC 6 > related to the three degrees of freedom. This state has been adopted to realize various kinds of controlled not (cnot) gates, obtaining high values of the fidelity of the expected output states for all considered cases. Our results demonstrate that these states may represent a promising approach toward scalable quantum computation in a medium-term time scale. The future perspectives of a hybrid approach to one-way quantum computing based on multiple degrees of freedom and multiphoton cluster states are also discussed in the conclusion of this article.

  16. Multifunctional fluorescent iron quantum clusters for non-invasive radiofrequency ablationof cancer cells.

    Science.gov (United States)

    Jose, Akhila; Surendran, Mrudula; Fazal, Sajid; Prasanth, Bindhu-Paul; Menon, Deepthy

    2018-05-01

    This work reports the potential of iron quantum clusters (FeQCs) as a hyperthermia agent for cancer, by testing its in-vitro response to shortwave (MHz range), radiofrequency (RF) waves non-invasively. Stable, fluorescent FeQCs of size ∼1 nm prepared by facile aqueous chemistry from endogenous protein haemoglobin were found to give a high thermal response, with a ΔT ∼50 °C at concentrationsas low as165 μg/mL. The as-prepared nanoclusters purified by lyophilization as well as dialysis showed a concentration, power and time-dependent RF response, with the lyophilized FeQCs exhibiting pronounced heating effects. FeQCs were found to be cytocompatible to NIH-3T3 fibroblast and 4T1 cancer cells treated at concentrations upto 1000 μg/mL for 24 h. Upon incubation with FeQCs and exposure to RF waves, significant cancer cell death was observed which proves its therapeutic ability. The fluorescent ability of the clusters could additionally be utilized for imaging cancer cells upon excitation at ∼450 nm. Further, to demonstrate the feasibility of imparting additional functionality such as drug/biomolecule/dye loading to FeQCs, they were self assembled with cationic polymers to form nanoparticles. Self assembly did not alter the RF heating potential of FeQCs and additionally enhanced its fluorescence. The multifunctional fluorescent FeQCs therefore show good promise as a novel therapeutic agent for RF hyperthermia and drug loading. Copyright © 2018 Elsevier B.V. All rights reserved.

  17. Electron impact ionization of size selected hydrogen clusters (H2)N: ion fragment and neutral size distributions.

    Science.gov (United States)

    Kornilov, Oleg; Toennies, J Peter

    2008-05-21

    Clusters consisting of normal H2 molecules, produced in a free jet expansion, are size selected by diffraction from a transmission nanograting prior to electron impact ionization. For each neutral cluster (H2)(N) (N=2-40), the relative intensities of the ion fragments Hn+ are measured with a mass spectrometer. H3+ is found to be the most abundant fragment up to N=17. With a further increase in N, the abundances of H3+, H5+, H7+, and H9+ first increase and, after passing through a maximum, approach each other. At N=40, they are about the same and more than a factor of 2 and 3 larger than for H11+ and H13+, respectively. For a given neutral cluster size, the intensities of the ion fragments follow a Poisson distribution. The fragmentation probabilities are used to determine the neutral cluster size distribution produced in the expansion at a source temperature of 30.1 K and a source pressure of 1.50 bar. The distribution shows no clear evidence of a magic number N=13 as predicted by theory and found in experiments with pure para-H2 clusters. The ion fragment distributions are also used to extract information on the internal energy distribution of the H3+ ions produced in the reaction H2+ + H2-->H3+ +H, which is initiated upon ionization of the cluster. The internal energy is assumed to be rapidly equilibrated and to determine the number of molecules subsequently evaporated. The internal energy distribution found in this way is in good agreement with data obtained in an earlier independent merged beam scattering experiment.

  18. An imbalance in cluster sizes does not lead to notable loss of power in cross-sectional, stepped-wedge cluster randomised trials with a continuous outcome.

    Science.gov (United States)

    Kristunas, Caroline A; Smith, Karen L; Gray, Laura J

    2017-03-07

    The current methodology for sample size calculations for stepped-wedge cluster randomised trials (SW-CRTs) is based on the assumption of equal cluster sizes. However, as is often the case in cluster randomised trials (CRTs), the clusters in SW-CRTs are likely to vary in size, which in other designs of CRT leads to a reduction in power. The effect of an imbalance in cluster size on the power of SW-CRTs has not previously been reported, nor what an appropriate adjustment to the sample size calculation should be to allow for any imbalance. We aimed to assess the impact of an imbalance in cluster size on the power of a cross-sectional SW-CRT and recommend a method for calculating the sample size of a SW-CRT when there is an imbalance in cluster size. The effect of varying degrees of imbalance in cluster size on the power of SW-CRTs was investigated using simulations. The sample size was calculated using both the standard method and two proposed adjusted design effects (DEs), based on those suggested for CRTs with unequal cluster sizes. The data were analysed using generalised estimating equations with an exchangeable correlation matrix and robust standard errors. An imbalance in cluster size was not found to have a notable effect on the power of SW-CRTs. The two proposed adjusted DEs resulted in trials that were generally considerably over-powered. We recommend that the standard method of sample size calculation for SW-CRTs be used, provided that the assumptions of the method hold. However, it would be beneficial to investigate, through simulation, what effect the maximum likely amount of inequality in cluster sizes would be on the power of the trial and whether any inflation of the sample size would be required.

  19. Lack of Dependence of the Sizes of the Mesoscopic Protein Clusters on Electrostatics.

    Science.gov (United States)

    Vorontsova, Maria A; Chan, Ho Yin; Lubchenko, Vassiliy; Vekilov, Peter G

    2015-11-03

    Protein-rich clusters of steady submicron size and narrow size distribution exist in protein solutions in apparent violation of the classical laws of phase equilibrium. Even though they contain a minor fraction of the total protein, evidence suggests that they may serve as essential precursors for the nucleation of ordered solids such as crystals, sickle-cell hemoglobin polymers, and amyloid fibrils. The cluster formation mechanism remains elusive. We use the highly basic protein lysozyme at nearly neutral and lower pH as a model and explore the response of the cluster population to the electrostatic forces, which govern numerous biophysical phenomena, including crystallization and fibrillization. We tune the strength of intermolecular electrostatic forces by varying the solution ionic strength I and pH and find that despite the weaker repulsion at higher I and pH, the cluster size remains constant. Cluster responses to the presence of urea and ethanol demonstrate that cluster formation is controlled by hydrophobic interactions between the peptide backbones, exposed to the solvent after partial protein unfolding that may lead to transient protein oligomers. These findings reveal that the mechanism of the mesoscopic clusters is fundamentally different from those underlying the two main classes of ordered protein solid phases, crystals and amyloid fibrils, and partial unfolding of the protein chain may play a significant role. Copyright © 2015 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  20. Observation of propane cluster size distributions during nucleation and growth in a Laval expansion

    Energy Technology Data Exchange (ETDEWEB)

    Ferreiro, Jorge J.; Chakrabarty, Satrajit; Schläppi, Bernhard; Signorell, Ruth [Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog Weg 2, CH-8093 Zürich (Switzerland)

    2016-12-07

    We report on molecular-level studies of the condensation of propane gas and propane/ethane gas mixtures in the uniform (constant pressure and temperature) postnozzle flow of Laval expansions using soft single-photon ionization by vacuum ultraviolet light and mass spectrometric detection. The whole process, from the nucleation to the growth to molecular aggregates of sizes of several nanometers (∼5 nm), can be monitored at the molecular level with high time-resolution (∼3 μs) for a broad range of pressures and temperatures. For each time, pressure, and temperature, a whole mass spectrum is recorded, which allows one to determine the critical cluster size range for nucleation as well as the kinetics and mechanisms of cluster-size specific growth. The detailed information about the size, composition, and population of individual molecular clusters upon condensation provides unique experimental data for comparison with future molecular-level simulations.

  1. THE SIZE DIFFERENCE BETWEEN RED AND BLUE GLOBULAR CLUSTERS IS NOT DUE TO PROJECTION EFFECTS

    International Nuclear Information System (INIS)

    Webb, Jeremy J.; Harris, William E.; Sills, Alison

    2012-01-01

    Metal-rich (red) globular clusters in massive galaxies are, on average, smaller than metal-poor (blue) globular clusters. One of the possible explanations for this phenomenon is that the two populations of clusters have different spatial distributions. We test this idea by comparing clusters observed in unusually deep, high signal-to-noise images of M87 with a simulated globular cluster population in which the red and blue clusters have different spatial distributions, matching the observations. We compare the overall distribution of cluster effective radii as well as the relationship between effective radius and galactocentric distance for both the observed and simulated red and blue sub-populations. We find that the different spatial distributions does not produce a significant size difference between the red and blue sub-populations as a whole or at a given galactocentric distance. These results suggest that the size difference between red and blue globular clusters is likely due to differences during formation or later evolution.

  2. The Size Difference between Red and Blue Globular Clusters is not due to Projection Effects

    Science.gov (United States)

    Webb, Jeremy J.; Harris, William E.; Sills, Alison

    2012-11-01

    Metal-rich (red) globular clusters in massive galaxies are, on average, smaller than metal-poor (blue) globular clusters. One of the possible explanations for this phenomenon is that the two populations of clusters have different spatial distributions. We test this idea by comparing clusters observed in unusually deep, high signal-to-noise images of M87 with a simulated globular cluster population in which the red and blue clusters have different spatial distributions, matching the observations. We compare the overall distribution of cluster effective radii as well as the relationship between effective radius and galactocentric distance for both the observed and simulated red and blue sub-populations. We find that the different spatial distributions does not produce a significant size difference between the red and blue sub-populations as a whole or at a given galactocentric distance. These results suggest that the size difference between red and blue globular clusters is likely due to differences during formation or later evolution.

  3. Melting of size-selected gallium clusters with 60-183 atoms.

    Science.gov (United States)

    Pyfer, Katheryne L; Kafader, Jared O; Yalamanchali, Anirudh; Jarrold, Martin F

    2014-07-10

    Heat capacities have been measured as a function of temperature for size-selected gallium cluster cations with between 60 and 183 atoms. Almost all clusters studied show a single peak in the heat capacity that is attributed to a melting transition. The peaks can be fit by a two-state model incorporating only fully solid-like and fully liquid-like species, and hence no partially melted intermediates. The exceptions are Ga90(+), which does not show a peak, and Ga80(+) and Ga81(+), which show two peaks. For the clusters with two peaks, the lower temperature peak is attributed to a structural transition. The melting temperatures for clusters with less than 50 atoms have previously been shown to be hundreds of degrees above the bulk melting point. For clusters with more than 60 atoms the melting temperatures decrease, approaching the bulk value (303 K) at around 95 atoms, and then show several small upward excursions with increasing cluster size. A plot of the latent heat against the entropy change for melting reveals two groups of clusters: the latent heats and entropy changes for clusters with less than 94 atoms are distinct from those for clusters with more than 93 atoms. This observation suggests that a significant change in the nature of the bonding or the structure of the clusters occurs at 93-94 atoms. Even though the melting temperatures are close to the bulk value for the larger clusters studied here, the latent heats and entropies of melting are still far from the bulk values.

  4. Enhanced quantum coherence in graphene caused by Pd cluster deposition

    International Nuclear Information System (INIS)

    Qin, Yuyuan; Han, Junhao; Du, Yongping; Li, Zhaoguo; Wan, Xiangang; Han, Min; Song, Fengqi; Guo, Guoping; Song, You; Pi, Li; Wang, Xuefeng

    2015-01-01

    We report on the unexpected increase in the dephasing lengths of a graphene sheet caused by the deposition of Pd nanoclusters, as demonstrated by weak localization measurements. The dephasing lengths reached saturated values at low temperatures. Theoretical calculations indicate the p-type charge transfer from the Pd clusters, which contributes more carriers. The saturated values of dephasing lengths often depend on both the carrier concentration and mean free path. Although some impurities are increased as revealed by decreased mobilities, the intense charge transfer leads to the improved saturated values and subsequent improved dephasing lengths

  5. Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory

    Science.gov (United States)

    Ingenmey, Johannes; von Domaros, Michael; Perlt, Eva; Verevkin, Sergey P.; Kirchner, Barbara

    2018-05-01

    We applied the binary Quantum Cluster Equilibrium (bQCE) method to a number of alkylammonium-based protic ionic liquids in order to predict boiling points, vaporization enthalpies, and proton activities. The theory combines statistical thermodynamics of van-der-Waals-type clusters with ab initio quantum chemistry and yields the partition functions (and associated thermodynamic potentials) of binary mixtures over a wide range of thermodynamic phase points. Unlike conventional cluster approaches that are limited to the prediction of thermodynamic properties, dissociation reactions can be effortlessly included into the bQCE formalism, giving access to ionicities, as well. The method is open to quantum chemical methods at any level of theory, but combination with low-cost composite density functional theory methods and the proposed systematic approach to generate cluster sets provides a computationally inexpensive and mostly parameter-free way to predict such properties at good-to-excellent accuracy. Boiling points can be predicted within an accuracy of 50 K, reaching excellent accuracy for ethylammonium nitrate. Vaporization enthalpies are predicted within an accuracy of 20 kJ mol-1 and can be systematically interpreted on a molecular level. We present the first theoretical approach to predict proton activities in protic ionic liquids, with results fitting well into the experimentally observed correlation. Furthermore, enthalpies of vaporization were measured experimentally for some alkylammonium nitrates and an excellent linear correlation with vaporization enthalpies of their respective parent amines is observed.

  6. Mechanistic study on lowering the sensitivity of positive atmospheric pressure photoionization mass spectrometric analyses: size-dependent reactivity of solvent clusters.

    Science.gov (United States)

    Ahmed, Arif; Choi, Cheol Ho; Kim, Sunghwan

    2015-11-15

    Understanding the mechanism of atmospheric pressure photoionization (APPI) is important for studies employing APPI liquid chromatography/mass spectrometry (LC/MS). In this study, the APPI mechanism for polyaromatic hydrocarbon (PAH) compounds dissolved in toluene and methanol or water mixture was investigated by use of MS analysis and quantum mechanical simulation. In particular, four different mechanisms that could contribute to the signal reduction were considered based on a combination of MS data and quantum mechanical calculations. The APPI mechanism is clarified by combining MS data and density functional theory (DFT) calculations. To obtain MS data, a positive-mode (+) APPI Q Exactive Orbitrap mass spectrometer was used to analyze each solution. DFT calculations were performed using the general atomic and molecular electronic structure system (GAMESS). The experimental results indicated that methanol significantly reduced the signal in (+) APPI, but no significative signal reduction was observed when water was used as a co-solvent with toluene. The signal reduction is more significant especially for molecular ions than for protonated ions. Therefore, important information about the mechanism of methanol-induced signal reduction in (+) APPI-MS can be gained due its negative impact on APPI efficiency. The size-dependent reactivity of methanol clusters ((CH3 OH)n , n = 1-8) is an important factor in determining the sensitivity of (+) APPI-MS analyses. Clusters can compete with toluene radical ions for electrons. The reactivity increases as the sizes of the methanol clusters increase and this effect can be caused by the size-dependent ionization energy of the solvent clusters. The resulting increase in cluster reactivity explains the flow rate and temperature-dependent signal reduction observed in the analytes. Based on the results presented here, minimizing the sizes of methanol clusters can improve the sensitivity of LC/(+)-APPI-MS. Copyright © 2015 John

  7. Magnetron sputtering cluster apparatus for formation and deposition of size-selected metal nanoparticles

    DEFF Research Database (Denmark)

    Hanif, Muhammad; Popok, Vladimir

    2015-01-01

    selection is achieved using an electrostatic quadrupole mass selector. The deposited silver clusters are studied using atomic force microscopy. The height distributions show typical relative standard size deviation of 9-13% for given sizes in the range between 5-23 nm. Thus, the apparatus demonstrates good...... capability in formation of supported size-selected metal nanoparticles with controllable coverage for various practical applications....

  8. Arrays of Size-Selected Metal Nanoparticles Formed by Cluster Ion Beam Technique

    DEFF Research Database (Denmark)

    Ceynowa, F. A.; Chirumamilla, Manohar; Zenin, Volodymyr

    2018-01-01

    Deposition of size-selected copper and silver nanoparticles (NPs) on polymers using cluster beam technique is studied. It is shown that ratio of particle embedment in the film can be controlled by simple thermal annealing. Combining electron beam lithography, cluster beam deposition, and heat...... with required configurations which can be applied for wave-guiding, resonators, in sensor technologies, and surface enhanced Raman scattering....

  9. The role of micro size computing clusters for small physics groups

    International Nuclear Information System (INIS)

    Shevel, A Y

    2014-01-01

    A small physics group (3-15 persons) might use a number of computing facilities for the analysis/simulation, developing/testing, teaching. It is discussed different types of computing facilities: collaboration computing facilities, group local computing cluster (including colocation), cloud computing. The author discuss the growing variety of different computing options for small groups and does emphasize the role of the group owned computing cluster of micro size.

  10. Poly(methyl methacrylate) Composites with Size-selected Silver Nanoparticles Fabricated Using Cluster Beam Technique

    DEFF Research Database (Denmark)

    Muhammad, Hanif; Juluri, Raghavendra R.; Chirumamilla, Manohar

    2016-01-01

    based on cluster beam technique allowing the formation of monocrystalline size-selected silver nanoparticles with a ±5–7% precision of diameter and controllable embedment into poly (methyl methacrylate). It is shown that the soft-landed silver clusters preserve almost spherical shape with a slight...... tendency to flattening upon impact. By controlling the polymer hardness (from viscous to soft state) prior the cluster deposition and annealing conditions after the deposition the degree of immersion of the nanoparticles into polymer can be tuned, thus, making it possible to create composites with either...

  11. Quantum-statistical mechanics of an atom-dimer mixture: Lee-Yang cluster expansion approach

    International Nuclear Information System (INIS)

    Ohkuma, Takahiro; Ueda, Masahito

    2006-01-01

    We use the Lee-Yang cluster expansion method to study quantum-statistical properties of a mixture of interconvertible atoms and dimers, where the dimers form in a two-body bound state of the atoms. We point out an infinite series of cluster diagrams whose summation leads to the Bose-Einstein condensation of the dimers below a critical temperature. Our theory captures some important features of a cold atom-dimer mixture such as interconversion of atoms and dimers and properties of the mixture at the unitarity limit

  12. Designing artificial 2D crystals with site and size controlled quantum dots.

    Science.gov (United States)

    Xie, Xuejun; Kang, Jiahao; Cao, Wei; Chu, Jae Hwan; Gong, Yongji; Ajayan, Pulickel M; Banerjee, Kaustav

    2017-08-30

    Ordered arrays of quantum dots in two-dimensional (2D) materials would make promising optical materials, but their assembly could prove challenging. Here we demonstrate a scalable, site and size controlled fabrication of quantum dots in monolayer molybdenum disulfide (MoS 2 ), and quantum dot arrays with nanometer-scale spatial density by focused electron beam irradiation induced local 2H to 1T phase change in MoS 2 . By designing the quantum dots in a 2D superlattice, we show that new energy bands form where the new band gap can be controlled by the size and pitch of the quantum dots in the superlattice. The band gap can be tuned from 1.81 eV to 1.42 eV without loss of its photoluminescence performance, which provides new directions for fabricating lasers with designed wavelengths. Our work constitutes a photoresist-free, top-down method to create large-area quantum dot arrays with nanometer-scale spatial density that allow the quantum dots to interfere with each other and create artificial crystals. This technique opens up new pathways for fabricating light emitting devices with 2D materials at desired wavelengths. This demonstration can also enable the assembly of large scale quantum information systems and open up new avenues for the design of artificial 2D materials.

  13. Desorption of large molecules with light-element clusters: Effects of cluster size and substrate nature

    Energy Technology Data Exchange (ETDEWEB)

    Delcorte, Arnaud, E-mail: arnaud.delcorte@uclouvain.be [Institute of Condensed Matter and Nanosciences - Bio and Soft Matter, Universite catholique de Louvain, Croix du Sud, 1 bte 3, B-1348 Louvain-la-Neuve (Belgium); Garrison, Barbara J. [Department of Chemistry, Penn State University, University Park, PA 16802 (United States)

    2011-07-15

    This contribution focuses on the conditions required to desorb a large hydrocarbon molecule using light-element clusters. The test molecule is a 7.5 kDa coil of polystyrene (PS61). Several projectiles are compared, from C{sub 60} to 110 kDa organic droplets and two substrates are used, amorphous polyethylene and mono-crystalline gold. Different aiming points and incidence angles are examined. Under specific conditions, 10 keV nanodrops can desorb PS61 intact from a gold substrate and from a soft polyethylene substrate. The prevalent mechanism for the desorption of intact and 'cold' molecules is one in which the molecules are washed away by the projectile constituents and entrained in their flux, with an emission angle close to {approx}70 deg. The effects of the different parameters on the dynamics and the underlying physics are discussed in detail and the predictions of the model are compared with other published studies.

  14. Desorption of large molecules with light-element clusters: Effects of cluster size and substrate nature

    International Nuclear Information System (INIS)

    Delcorte, Arnaud; Garrison, Barbara J.

    2011-01-01

    This contribution focuses on the conditions required to desorb a large hydrocarbon molecule using light-element clusters. The test molecule is a 7.5 kDa coil of polystyrene (PS61). Several projectiles are compared, from C 60 to 110 kDa organic droplets and two substrates are used, amorphous polyethylene and mono-crystalline gold. Different aiming points and incidence angles are examined. Under specific conditions, 10 keV nanodrops can desorb PS61 intact from a gold substrate and from a soft polyethylene substrate. The prevalent mechanism for the desorption of intact and 'cold' molecules is one in which the molecules are washed away by the projectile constituents and entrained in their flux, with an emission angle close to ∼70 deg. The effects of the different parameters on the dynamics and the underlying physics are discussed in detail and the predictions of the model are compared with other published studies.

  15. Multi-party Measurement-Device-Independent Quantum Key Distribution Based on Cluster States

    Science.gov (United States)

    Liu, Chuanqi; Zhu, Changhua; Ma, Shuquan; Pei, Changxing

    2018-03-01

    We propose a novel multi-party measurement-device-independent quantum key distribution (MDI-QKD) protocol based on cluster states. A four-photon analyzer which can distinguish all the 16 cluster states serves as the measurement device for four-party MDI-QKD. Any two out of four participants can build secure keys after the analyzers obtains successful outputs and the two participants perform post-processing. We derive a security analysis for the protocol, and analyze the key rates under different values of polarization misalignment. The results show that four-party MDI-QKD is feasible over 280 km in the optical fiber channel when the key rate is about 10- 6 with the polarization misalignment parameter 0.015. Moreover, our work takes an important step toward a quantum communication network.

  16. Cluster size statistic and cluster mass statistic: two novel methods for identifying changes in functional connectivity between groups or conditions.

    Science.gov (United States)

    Ing, Alex; Schwarzbauer, Christian

    2014-01-01

    Functional connectivity has become an increasingly important area of research in recent years. At a typical spatial resolution, approximately 300 million connections link each voxel in the brain with every other. This pattern of connectivity is known as the functional connectome. Connectivity is often compared between experimental groups and conditions. Standard methods used to control the type 1 error rate are likely to be insensitive when comparisons are carried out across the whole connectome, due to the huge number of statistical tests involved. To address this problem, two new cluster based methods--the cluster size statistic (CSS) and cluster mass statistic (CMS)--are introduced to control the family wise error rate across all connectivity values. These methods operate within a statistical framework similar to the cluster based methods used in conventional task based fMRI. Both methods are data driven, permutation based and require minimal statistical assumptions. Here, the performance of each procedure is evaluated in a receiver operator characteristic (ROC) analysis, utilising a simulated dataset. The relative sensitivity of each method is also tested on real data: BOLD (blood oxygen level dependent) fMRI scans were carried out on twelve subjects under normal conditions and during the hypercapnic state (induced through the inhalation of 6% CO2 in 21% O2 and 73%N2). Both CSS and CMS detected significant changes in connectivity between normal and hypercapnic states. A family wise error correction carried out at the individual connection level exhibited no significant changes in connectivity.

  17. Toward demonstrating controlled-X operation based on continuous-variable four-partite cluster states and quantum teleporters

    International Nuclear Information System (INIS)

    Wang Yu; Su Xiaolong; Shen Heng; Tan Aihong; Xie Changde; Peng Kunchi

    2010-01-01

    One-way quantum computation based on measurement and multipartite cluster entanglement offers the ability to perform a variety of unitary operations only through different choices of measurement bases. Here we present an experimental study toward demonstrating the controlled-X operation, a two-mode gate in which continuous variable (CV) four-partite cluster states of optical modes are utilized. Two quantum teleportation elements are used for achieving the gate operation of the quantum state transformation from input target and control states to output states. By means of the optical cluster state prepared off-line, the homodyne detection and electronic feeding forward, the information carried by the input control state is transformed to the output target state. The presented scheme of the controlled-X operation based on teleportation can be implemented nonlocally and deterministically. The distortion of the quantum information resulting from the imperfect cluster entanglement is estimated with the fidelity.

  18. Unravelling the size and temperature dependence of exciton lifetimes in colloidal ZnSe quantum dots

    NARCIS (Netherlands)

    Eilers, Joren; Van Hest, Jacobine; Meijerink, A; Donega, Celso De Mello

    2014-01-01

    We report on the temperature dependence of the band-edge photoluminescence decay of organically capped colloidal ZnSe quantum dots (QDs) in the size range from 4.0 to 7.5 nm. A similar trend is observed for all investigated sizes: the decay time is short (∼5 ns) above 20 K and increases sharply

  19. Quantum kinetic theory of metal clusters in an intense electromagnetic field

    Directory of Open Access Journals (Sweden)

    M.Bonitz

    2004-01-01

    Full Text Available A quantum kinetic theory for weakly inhomogeneous charged particle systems is derived within the framework of nonequilibrium Green's functions. The results are of relevance for valence electrons of metal clusters as well as for confined Coulomb systems, such as electrons in quantum dots or ultracold ions in traps and similar systems. To be specific, here we concentrate on the application to metal clusters, but the results are straightforwardly generalized. Therefore, we first give an introduction to the physics of correlated valence electrons of metal clusters in strong electromagnetic fields. After a brief overview on the jellium model and the standard density functional approach to the ground state properties, we focus on the extension of the theory to nonequilibrium. To this end a general gauge-invariant kinetic theory is developed. The results include the equations of motion of the two-time correlation functions, the equation for the Wigner function and an analysis of the spectral function. Here, the concept of an effective quantum potential is introduced which retains the convenient local form of the propagators. This allows us to derive explicit results for the spectral function of electrons in a combined strong electromagnetic field and a weakly inhomogeneous confinement potential.

  20. Electric field engineering using quantum-size-effect-tuned heterojunctions

    KAUST Repository

    Adinolfi, V.; Ning, Z.; Xu, J.; Masala, Silvia; Zhitomirsky, D.; Thon, S. M.; Sargent, E. H.

    2013-01-01

    be tuned across the light-absorbing semiconductor layer via control over CQD size, employing solution-processed, room-temperature fabricated materials. We exploit this feature by designing and demonstrating a field-enhanced heterojunction architecture. We

  1. Using self-consistent Gibbs free energy surfaces to calculate size distributions of neutral and charged clusters for the sulfuric acid-water binary system

    Science.gov (United States)

    Smith, J. A.; Froyd, K. D.; Toon, O. B.

    2012-12-01

    We construct tables of reaction enthalpies and entropies for the association reactions involving sulfuric acid vapor, water vapor, and the bisulfate ion. These tables are created from experimental measurements and quantum chemical calculations for molecular clusters and a classical thermodynamic model for larger clusters. These initial tables are not thermodynamically consistent. For example, the Gibbs free energy of associating a cluster consisting of one acid molecule and two water molecules depends on the order in which the cluster was assembled: add two waters and then the acid or add an acid and a water and then the second water. We adjust the values within the tables using the method of Lagrange multipliers to minimize the adjustments and produce self-consistent Gibbs free energy surfaces for the neutral clusters and the charged clusters. With the self-consistent Gibbs free energy surfaces, we calculate size distributions of neutral and charged clusters for a variety of atmospheric conditions. Depending on the conditions, nucleation can be dominated by growth along the neutral channel or growth along the ion channel followed by ion-ion recombination.

  2. Size-dependent valence change in small Pr, Nd, and Sm clusters isolated in solid Ar

    International Nuclear Information System (INIS)

    Luebcke, M.; Sonntag, B.; Niemann, W.; Rabe, P.

    1986-01-01

    The L/sub III/ absorption thresholds of Pr, Nd, and Sm clusters isolated in solid Ar are marked by prominent white lines. The lines ascribed to divalent and trivalent rare-earth metals are well separated in energy. From the relative intensities of these lines an average valence of the rare-earth atoms in the cluster has been determined. For dimers and trimers the average valence is close to 2, the value for free atoms. For clusters consisting of more than 20 atoms the average valence approaches 3, the value for bulk metals. In between the valence changes abruptly, indicating the existence of a critical cluster size of approximately 5 atoms for Pr and Nd and of 13 atoms for Sm

  3. Effect of the shape of a nano-object on quantum-size states

    International Nuclear Information System (INIS)

    Dzyuba, Vladimir; Kulchin, Yurii; Milichko, Valentin

    2012-01-01

    In this paper, we propose an original functional method that makes it easy to determine the effect of any deviation in the shape of a nano-object from the well-studied shape (e.g., spherical) on the quantum characteristics of charge localized inside the nano-object. The maximum dimension of the object is determined by the magnitude of influence of quantum-size effects on quantum states of charge, and is limited by 100 nm. This method is ideologically similar to the perturbation theory, but the perturbation of the surface shape, rather than the potential, is used. Unlike the well-known variational methods of theoretical physics, this method is based on the assumption that the physical quantity is a functional of surface shape. Using the method developed, we present the quantum-size state of charges for two different complex shapes of nano-objects. The results from analyzing the quantum-size states of charge in the nano-objects with a deformed spherical shape indicated that the shape perturbations have a larger effect on the probability density of locating a particle inside the nano-object than on the surface energy spectrum and quantum density of the states.

  4. Standardized Effect Size Measures for Mediation Analysis in Cluster-Randomized Trials

    Science.gov (United States)

    Stapleton, Laura M.; Pituch, Keenan A.; Dion, Eric

    2015-01-01

    This article presents 3 standardized effect size measures to use when sharing results of an analysis of mediation of treatment effects for cluster-randomized trials. The authors discuss 3 examples of mediation analysis (upper-level mediation, cross-level mediation, and cross-level mediation with a contextual effect) with demonstration of the…

  5. Preliminary Cluster Size and Efficiencies results of CMS RPC at GIF++

    CERN Document Server

    Gonzalez Blanco Gonzalez, Genoveva

    2016-01-01

    A brief description and first preliminary results of the Efficiencies and Cluster Size measurements of the CMS Resistive Plate Chambers, will be presented inside the Gamma Irradiation Facility GIF++ at CERN. Preliminary studies that sets the base performance measurements of CMS RPC for starting aging studies.

  6. A simple sample size formula for analysis of covariance in cluster randomized trials.

    NARCIS (Netherlands)

    Teerenstra, S.; Eldridge, S.; Graff, M.J.; Hoop, E. de; Borm, G.F.

    2012-01-01

    For cluster randomized trials with a continuous outcome, the sample size is often calculated as if an analysis of the outcomes at the end of the treatment period (follow-up scores) would be performed. However, often a baseline measurement of the outcome is available or feasible to obtain. An

  7. Finite size effects in the evaporation rate of 3He clusters

    International Nuclear Information System (INIS)

    Guirao, A.; Pi, M.; Barranco, M.

    1991-01-01

    We have computed the density of states and the evaporation rate of 3 He clusters, paying special attention to finite size effects which modify the 3 He level density parameter and chemical potential from their bulk values. Ready-to-use liquid-drop expansions of these quantities are given. (orig.)

  8. New advantages and challenges for laser-induced nanostructured cluster materials: functional capability for experimental verification of macroscopic quantum phenomena

    International Nuclear Information System (INIS)

    Abramov, D V; Antipov, A A; Arakelian, S M; Khor’kov, K S; Kucherik, A O; Kutrovskaya, S V; Prokoshev, V G

    2014-01-01

    The main goal of our work is the laser fabrication of nanostructured materials including the nano- and microclusters for control of electrical, optical and other properties of obtained structures. First, we took an opportunity to select nanoparticles in various sizes and weights and also in topology distribution for some materials (carbon, Ni, PbTe, etc). Second, for a deposited extended array of nanoparticles we used a method of laser-induced nanoparticle fabrication in colloid and deposition metal (and/or oxide) nanoparticles from colloidal systems (LDPCS) to obtain the multilayered nanostructures with controlled topology, including the fractal cluster structures (for Ni, Pb Te et al). Electrophysical properties are analyzed for such nanocluster systems as well. A brief analogy of the obtained nanocluster structures with a quantum correlated state evidence is carried out. (paper)

  9. Selection of the Maximum Spatial Cluster Size of the Spatial Scan Statistic by Using the Maximum Clustering Set-Proportion Statistic.

    Science.gov (United States)

    Ma, Yue; Yin, Fei; Zhang, Tao; Zhou, Xiaohua Andrew; Li, Xiaosong

    2016-01-01

    Spatial scan statistics are widely used in various fields. The performance of these statistics is influenced by parameters, such as maximum spatial cluster size, and can be improved by parameter selection using performance measures. Current performance measures are based on the presence of clusters and are thus inapplicable to data sets without known clusters. In this work, we propose a novel overall performance measure called maximum clustering set-proportion (MCS-P), which is based on the likelihood of the union of detected clusters and the applied dataset. MCS-P was compared with existing performance measures in a simulation study to select the maximum spatial cluster size. Results of other performance measures, such as sensitivity and misclassification, suggest that the spatial scan statistic achieves accurate results in most scenarios with the maximum spatial cluster sizes selected using MCS-P. Given that previously known clusters are not required in the proposed strategy, selection of the optimal maximum cluster size with MCS-P can improve the performance of the scan statistic in applications without identified clusters.

  10. Effects of manganese doping on the structure evolution of small-sized boron clusters

    Science.gov (United States)

    Zhao, Lingquan; Qu, Xin; Wang, Yanchao; Lv, Jian; Zhang, Lijun; Hu, Ziyu; Gu, Guangrui; Ma, Yanming

    2017-07-01

    Atomic doping of clusters is known as an effective approach to stabilize or modify the structures and properties of resulting doped clusters. We herein report the effect of manganese (Mn) doping on the structure evolution of small-sized boron (B) clusters. The global minimum structures of both neutral and charged Mn doped B cluster \\text{MnB}nQ (n  =  10-20 and Q  =  0, ±1) have been proposed through extensive first-principles swarm-intelligence based structure searches. It is found that Mn doping has significantly modified the grow behaviors of B clusters, leading to two novel structural transitions from planar to tubular and then to cage-like B structures in both neutral and charged species. Half-sandwich-type structures are most favorable for small \\text{MnB}n-/0/+ (n  ⩽  13) clusters and gradually transform to Mn-centered double-ring tubular structures at \\text{MnB}16-/0/+ clusters with superior thermodynamic stabilities compared with their neighbors. Most strikingly, endohedral cages become the ground-state structures for larger \\text{MnB}n-/0/+ (n  ⩾  19) clusters, among which \\text{MnB}20+ adopts a highly symmetric structure with superior thermodynamic stability and a large HOMO-LUMO gap of 4.53 eV. The unique stability of the endohedral \\text{MnB}\\text{20}+ cage is attributed to the geometric fit and formation of 18-electron closed-shell configuration. The results significantly advance our understanding about the structure and bonding of B-based clusters and strongly suggest transition-metal doping as a viable route to synthesize intriguing B-based nanomaterials.

  11. CdTe magic-sized clusters and the use as building blocks for assembling two-dimensional nanoplatelets

    Science.gov (United States)

    Xu, Hu; Hou, Yumei; Zhang, Hua

    2017-06-01

    A facile one-pot noninjection synthesis of CdTe magic-sized clusters (MSCs) and their use as building blocks for assembling two-dimensional (2D) quantum confined nanoplatelets (NPLs) are reported. Four distinct MSC families, with the first exciton absorption peaks at 447 nm (F447), 485 nm (F485), 535 nm (F535), and 555 nm (F555), are synthesized by the reaction between cadmium oleate and trioctylphosphine tellurium (TOP-Te) in octadecene media containing primary amine and TOP at appropriate intermediate temperatures. Especially, F447 is obtained in pure form and can self-assemble in situ into 2D NPLs in the reaction solution. The formation, growth, and transformation of CdTe MSCs are monitored mainly by UV-Vis absorption spectroscopy. The pure F447 and its assembled 2D NPLs are further characterized using transmission electron microscopy. The influence of various experimental variables, including reaction temperature, the nature, and amount of capping ligands, on the stability and growth kinetics of the obtained MSC families has been systematically investigated. Experimental results indicate that the appropriate reaction temperature and the presence of long hydrocarbon chain primary amines play a crucial role in the formation of MSCs and the subsequent assembly into 2D NPLs. Primary amines can also promote ultra-small sized CdTe regular nanocrystals to transform into MSCs, and therefore, CdTe MSCs can be obtained indirectly from regularly sized nanocrystals. [Figure not available: see fulltext.

  12. Distribution of quantum states in enclosures of finite size I

    International Nuclear Information System (INIS)

    Souto, J.H.; Chaba, A.N.

    1989-01-01

    The expression for the density of states of a particle in a three-dimensional rectangular box of finite size can be obtained directly by Poissons's Summation formula. The expression for the case of an enclosure in the form of an infinite rectangular slab is derived. (A.C.A.S.) [pt

  13. Self-selection in size and structure in argon clusters formed on amorphous carbon

    Energy Technology Data Exchange (ETDEWEB)

    Krainyukova, Nina V.; Waal, Benjamin W. van de

    2004-07-01

    Argon clusters formed on an amorphous carbon substrate as deposited from the vapor phase were studied by means of transmission high energy electron diffraction using the liquid helium cryostat. Electron diffractograms were analysed on the basis of assumption that there exist a cluster size distribution in samples formed on substrate and multi-shell structures such as icosahedra, decahedra, fcc and hcp were probed for different sizes up to {approx}15 000 atoms. The experimental data were considered as a result of a superposition of diffracted intensities from clusters of different sizes and structures. The comparative analysis was based on the R-factor minimization that was found to be equal to 0.014 for the best fit between experiment and modelling. The total size and structure distribution function shows the presence of 'non-crystallographic' structures such as icosahedra and decahedra with five-fold symmetry that was found to prevail and a smaller amount of fcc and hcp structures. Possible growth mechanisms as well as observed general tendency to self-selection in sizes and structures are presumably governed by confined pore-like geometry in an amorphous carbon substrate.

  14. Trap-size scaling in confined-particle systems at quantum transitions

    International Nuclear Information System (INIS)

    Campostrini, Massimo; Vicari, Ettore

    2010-01-01

    We develop a trap-size scaling theory for trapped particle systems at quantum transitions. As a theoretical laboratory, we consider a quantum XY chain in an external transverse field acting as a trap for the spinless fermions of its quadratic Hamiltonian representation. We discuss trap-size scaling at the Mott insulator to superfluid transition in the Bose-Hubbard model. We present exact and accurate numerical results for the XY chain and for the low-density Mott transition in the hard-core limit of the one-dimensional Bose-Hubbard model. Our results are relevant for systems of cold atomic gases in optical lattices.

  15. Linear and nonlinear surface spectroscopy of supported size selected metal clusters and organic adsorbates

    Energy Technology Data Exchange (ETDEWEB)

    Thaemer, Martin Georg

    2012-03-08

    The spectroscopic investigation of supported size selected metal clusters over a wide wavelength range plays an important role for understanding their outstanding catalytic properties. The challenge which must be overcome to perform such measurements is the difficult detection of the weak spectroscopic signals from these samples. As a consequence, highly sensitive spectroscopic methods are applied, such as surface Cavity Ringdown Spectroscopy and surface Second Harmonic Generation Spectroscopy. The spectroscopic apparatus developed is shown to have a sensitivity which is high enough to detect sub-monolayer coverages of adsorbates on surfaces. In the measured spectra of small supported silver clusters of the sizes Ag{sub 4}2, Ag{sub 2}1, Ag{sub 9}, and Ag atoms a stepwise transition from particles with purely metallic character to particles with molecule-like properties can be observed within this size range.

  16. Electron localization in water clusters

    International Nuclear Information System (INIS)

    Landman, U.; Barnett, R.N.; Cleveland, C.L.; Jortner, J.

    1987-01-01

    Electron attachment to water clusters was explored by the quantum path integral molecular dynamics method, demonstrating that the energetically favored localization mode involves a surface state of the excess electron, rather than the precursor of the hydrated electron. The cluster size dependence, the energetics and the charge distribution of these novel electron-cluster surface states are explored. 20 refs., 2 figs., 1 tab

  17. Fischer–Tropsch Synthesis at a Low Pressure on Subnanometer Cobalt Oxide Clusters: The Effect of Cluster Size and Support on Activity and Selectivity

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sungsik; Lee, Byeongdu; Seifert, Sönke; Winans, Randall E.; Vajda, Stefan

    2015-05-21

    In this study, the catalytic activity and changes in the oxidation state during the Fischer Tropsch (FT) reaction was investigated on subnanometer size-selected cobalt clusters deposited on oxide (Al2O3, MgO) and carbon-based (ultrananocrystalline diamond UNCD) supports by temperature programmed reaction (TPRx) combined with in-situ grazing-incidence X-ray absorption characterization (GIXAS). The activity and selectivity of ultrasmall cobalt clusters exhibits a very strong dependence on cluster size and support. The evolution of the oxidation state of metal cluster during the reaction reveals that metal-support interaction plays a key role in the reaction.

  18. A DFT study of arsine adsorption on palladium doped graphene: Effects of palladium cluster size

    International Nuclear Information System (INIS)

    Kunaseth, Manaschai; Mudchimo, Tanabat; Namuangruk, Supawadee; Kungwan, Nawee; Promarak, Vinich; Jungsuttiwong, Siriporn

    2016-01-01

    Graphical abstract: The relationship between charge difference and adsorption strength demonstrates that charge migration from Pd_n-SDG to AsH_x significantly enhanced adsorption strength, the Pd_6 clusters doped SDG with a steep slope is recommended as a superior adsorbent material for AsH_3 removal from gas stream. - Highlights: • Pd atom and Pd clusters bind strongly onto the defective graphene surface. • Larger size of Pd cluster adsorbs arsine and its hydrogenated products stronger. • Order of adsorption strength on Pd_n doped graphene: As > AsH > AsH_2 > > AsH_3. • Charge migration characterizes the strong adsorption of AsH_2, AsH, and As. • Pd cluster doped graphene is thermodynamically preferable for arsine removal. - Abstract: In this study, we have investigated the size effects of palladium (Pd) doped single-vacancy defective graphene (SDG) surface to the adsorption of AsH_3 and its dehydrogenated products on Pd using density functional theory calculations. Here, Pd cluster binding study revealed that Pd_6 nanocluster bound strongest to the SDG surface, while adsorption of AsH_x (x = 0–3) on the most stable Pd_n doped SDG showed that dehydrogenated arsine compounds adsorbed onto the surface stronger than the pristine AsH_3 molecule. Charge analysis revealed that considerable amount of charge migration from Pd to dehydrogenated arsine molecules after adsorption may constitute strong adsorption for dehydrogenated arsine. In addition, study of thermodynamic pathways of AsH_3 dehydrogenation on Pd_n doped SDG adsorbents indicated that Pd cluster doping on SDG adsorbent tends to be thermodynamically favorable for AsH_3 decomposition than the single-Pd atom doped SDG. Hence, our study has indicated that Pd_6 clusters doped SDG is more advantageous as adsorbent material for AsH_3 removal.

  19. Computational and experimental study of the cluster size distribution in MAPLE

    International Nuclear Information System (INIS)

    Leveugle, Elodie; Zhigilei, Leonid V.; Sellinger, Aaron; Fitz-Gerald, James M.

    2007-01-01

    A combined experimental and computational study is performed to investigate the origin and characteristics of the surface features observed in SEM images of thin polymer films deposited in matrix-assisted pulsed laser evaporation (MAPLE). Analysis of high-resolution SEM images of surface morphologies of the films deposited at different fluences reveals that the mass distributions of the surface features can be well described by a power-law, Y(N) ∝ N -t , with exponent -t ∼ -1.6. Molecular dynamic simulations of the MAPLE process predict a similar size distribution for large clusters observed in the ablation plume. A weak dependence of the cluster size distributions on fluence and target composition suggests that the power-law cluster size distribution may be a general characteristic of the ablation plume generated as a result of an explosive decomposition of a target region overheated above the limit of its thermodynamic stability. Based on the simulation results, we suggest that the ejection of large matrix-polymer clusters, followed by evaporation of the volatile matrix, is responsible for the formation of the surface features observed in the polymer films deposited in MAPLE experiments

  20. Fluorescence Imaging Assisted Photodynamic Therapy Using Photosensitizer-Linked Gold Quantum Clusters.

    Science.gov (United States)

    Nair, Lakshmi V; Nazeer, Shaiju S; Jayasree, Ramapurath S; Ajayaghosh, Ayyappanpillai

    2015-06-23

    Fluorescence imaging assisted photodynamic therapy (PDT) is a viable two-in-one clinical tool for cancer treatment and follow-up. While the surface plasmon effect of gold nanorods and nanoparticles has been effective for cancer therapy, their emission properties when compared to gold nanoclusters are weak for fluorescence imaging guided PDT. In order to address the above issues, we have synthesized a near-infrared-emitting gold quantum cluster capped with lipoic acid (L-AuC with (Au)18(L)14) based nanoplatform with excellent tumor reduction property by incorporating a tumor-targeting agent (folic acid) and a photosensitizer (protoporphyrin IX), for selective PDT. The synthesized quantum cluster based photosensitizer PFL-AuC showed 80% triplet quantum yield when compared to that of the photosensitizer alone (63%). PFL-AuC having 60 μg (0.136 mM) of protoporphyrin IX was sufficient to kill 50% of the tumor cell population. Effective destruction of tumor cells was evident from the histopathology and fluorescence imaging, which confirm the in vivo PDT efficacy of PFL-AuC.

  1. Risk factors associated with cluster size of Mycobacterium tuberculosis (Mtb) of different RFLP lineages in Brazil.

    Science.gov (United States)

    Peres, Renata Lyrio; Vinhas, Solange Alves; Ribeiro, Fabíola Karla Correa; Palaci, Moisés; do Prado, Thiago Nascimento; Reis-Santos, Bárbara; Zandonade, Eliana; Suffys, Philip Noel; Golub, Jonathan E; Riley, Lee W; Maciel, Ethel Leonor

    2018-02-08

    Tuberculosis (TB) transmission is influenced by patient-related risk, environment and bacteriological factors. We determined the risk factors associated with cluster size of IS6110 RFLP based genotypes of Mycobacterium tuberculosis (Mtb) isolates from Vitoria, Espirito Santo, Brazil. Cross-sectional study of new TB cases identified in the metropolitan area of Vitoria, Brazil between 2000 and 2010. Mtb isolates were genotyped by the IS6110 RFLP, spoligotyping and RD Rio . The isolates were classified according to genotype cluster sizes by three genotyping methods and associated patient epidemiologic characteristics. Regression Model was performed to identify factors associated with cluster size. Among 959 Mtb isolates, 461 (48%) cases had an isolate that belonged to an RFLP cluster, and six clusters with ten or more isolates were identified. Of the isolates spoligotyped, 448 (52%) were classified as LAM and 412 (48%) as non-LAM. Our regression model found that 6-9 isolates/RFLP cluster were more likely belong to the LAM family, having the RD Rio genotype and to be smear-positive (adjusted OR = 1.17, 95% CI 1.08-1.26; adjusted OR = 1.25, 95% CI 1.14-1.37; crude OR = 2.68, 95% IC 1.13-6.34; respectively) and living in a Serra city neighborhood decrease the risk of being in the 6-9 isolates/RFLP cluster (adjusted OR = 0.29, 95% CI, 0.10-0.84), than in the others groups. Individuals aged 21 to 30, 31 to 40 and > 50 years were less likely of belonging the 2-5 isolates/RFLP cluster than unique patterns compared to individuals cluster group (adjustment OR = 0.45, 95% CI 0.24-0.85) than unique patterns. We found that a large proportion of new TB infections in Vitoria is caused by prevalent Mtb genotypes belonging to the LAM family and RD Rio genotypes. Such information demonstrates that some genotypes are more likely to cause recent transmission. Targeting interventions such as screening in specific areas and social risk groups, should be a priority

  2. Sample size calculations for cluster randomised crossover trials in Australian and New Zealand intensive care research.

    Science.gov (United States)

    Arnup, Sarah J; McKenzie, Joanne E; Pilcher, David; Bellomo, Rinaldo; Forbes, Andrew B

    2018-06-01

    The cluster randomised crossover (CRXO) design provides an opportunity to conduct randomised controlled trials to evaluate low risk interventions in the intensive care setting. Our aim is to provide a tutorial on how to perform a sample size calculation for a CRXO trial, focusing on the meaning of the elements required for the calculations, with application to intensive care trials. We use all-cause in-hospital mortality from the Australian and New Zealand Intensive Care Society Adult Patient Database clinical registry to illustrate the sample size calculations. We show sample size calculations for a two-intervention, two 12-month period, cross-sectional CRXO trial. We provide the formulae, and examples of their use, to determine the number of intensive care units required to detect a risk ratio (RR) with a designated level of power between two interventions for trials in which the elements required for sample size calculations remain constant across all ICUs (unstratified design); and in which there are distinct groups (strata) of ICUs that differ importantly in the elements required for sample size calculations (stratified design). The CRXO design markedly reduces the sample size requirement compared with the parallel-group, cluster randomised design for the example cases. The stratified design further reduces the sample size requirement compared with the unstratified design. The CRXO design enables the evaluation of routinely used interventions that can bring about small, but important, improvements in patient care in the intensive care setting.

  3. Potential and limits to cluster-state quantum computing using probabilistic gates

    International Nuclear Information System (INIS)

    Gross, D.; Kieling, K.; Eisert, J.

    2006-01-01

    We establish bounds to the necessary resource consumption when building up cluster states for one-way computing using probabilistic gates. Emphasis is put on state preparation with linear optical gates, as the probabilistic character is unavoidable here. We identify rigorous general bounds to the necessary consumption of initially available maximally entangled pairs when building up one-dimensional cluster states with individually acting linear optical quantum gates, entangled pairs, and vacuum modes. As the known linear optics gates have a limited maximum success probability, as we show, this amounts to finding the optimal classical strategy of fusing pieces of linear cluster states. A formal notion of classical configurations and strategies is introduced for probabilistic nonfaulty gates. We study the asymptotic performance of strategies that can be simply described, and prove ultimate bounds to the performance of the globally optimal strategy. The arguments employ methods of random walks and convex optimization. This optimal strategy is also the one that requires the shortest storage time, and necessitates the fewest invocations of probabilistic gates. For two-dimensional cluster states, we find, for any elementary success probability, an essentially deterministic preparation of a cluster state with quadratic, hence optimal, asymptotic scaling in the use of entangled pairs. We also identify a percolation effect in state preparation, in that from a threshold probability on, almost all preparations will be either successful or fail. We outline the implications on linear optical architectures and fault-tolerant computations

  4. Size dependence of upconversion photoluminescence in MPA capped CdTe quantum dots: Existence of upconversion bright point

    International Nuclear Information System (INIS)

    Ananthakumar, S.; Jayabalan, J.; Singh, Asha; Khan, Salahuddin; Babu, S. Moorthy; Chari, Rama

    2016-01-01

    The photoluminescence (PL) from semiconductor quantum dots can show a “PL bright point”, that is the PL from as prepared quantum dots is maximum at a particular size. In this work we show that, for CdTe quantum dots, upconversion photoluminescence (UCPL) originating from nonlinear absorption shows a similar “UCPL bright point”. The PL and UCPL bright points occur at nearly the same size. The existence of a UCPL bright point has important implications for upconversion microscopy applications. - Highlights: • The size dependence of the upconversion photoluminescence (UCPL) spectrum of CdTe quantum dots has been reported. • We show that the UCPL from the CdTe quantum dots is highest at a particular size. • Thus the occurrence of a "UCPL bright point" in CdTe quantum dots has been demonstrated. • It has been shown that the UCPL bright point occurs at nearly the same size as a normal bright point.

  5. Building mechanical Greenberger-Horne-Zeilinger and cluster states by harnessing optomechanical quantum steerable correlations

    Science.gov (United States)

    Tan, Huatang; Wei, Yanghua; Li, Gaoxiang

    2017-11-01

    Greenberger-Horne-Zeilinger (GHZ) and cluster states are two typical kinds of multipartite entangled states and can respectively be used for realizing quantum networks and one-way computation. We propose a feasible scheme for generating Gaussian GHZ and cluster states of multiple mechanical oscillators by pulsed cavity optomechanics. In our scheme, each optomechanical cavity is driven by a blue-detuned pulse to establish quantum steerable correlations between the cavity output field and the mechanical oscillator, and the cavity outputs are combined at a beam-splitter array with given transmissivity and reflectivity for each beam splitter. We show that by harnessing the light-mechanical steerable correlations, the mechanical GHZ and cluster states can be realized via homodyne detection on the amplitude and phase quadratures of the output fields from the beam-splitter array. These achieved mechanical entangled states can be viewed as the output states of an effective mechanical beam-splitter array with the mechanical inputs prepared in squeezed states with the light-mechanical steering. The effects of detection efficiency and thermal noise on the achieved mechanical states are investigated. The present scheme does not require externally injected squeezing and it can also be applicable to other systems such as light-atomic-ensemble interface, apart from optomechanical systems.

  6. Quantum correlated cluster mean-field theory applied to the transverse Ising model.

    Science.gov (United States)

    Zimmer, F M; Schmidt, M; Maziero, Jonas

    2016-06-01

    Mean-field theory (MFT) is one of the main available tools for analytical calculations entailed in investigations regarding many-body systems. Recently, there has been a surge of interest in ameliorating this kind of method, mainly with the aim of incorporating geometric and correlation properties of these systems. The correlated cluster MFT (CCMFT) is an improvement that succeeded quite well in doing that for classical spin systems. Nevertheless, even the CCMFT presents some deficiencies when applied to quantum systems. In this article, we address this issue by proposing the quantum CCMFT (QCCMFT), which, in contrast to its former approach, uses general quantum states in its self-consistent mean-field equations. We apply the introduced QCCMFT to the transverse Ising model in honeycomb, square, and simple cubic lattices and obtain fairly good results both for the Curie temperature of thermal phase transition and for the critical field of quantum phase transition. Actually, our results match those obtained via exact solutions, series expansions or Monte Carlo simulations.

  7. Synthesis and characterization of small size fluorescent LEEH caped blue emission ZnTe quantum dots

    Directory of Open Access Journals (Sweden)

    Patnaik Sumanta Kumar

    2017-04-01

    Full Text Available We report here for the first time the synthesis of LEEH caped very small size (2 nm ZnTe quantum dots at low temperature (less than 100 °C using a simple chemical route. The effects of aging and stirring time on the absorption spectra of the quantum dots were investigated. The synthesized nanocrystal (NC was characterized by PL, TEM, XRD and the formation of very small size quantum dots having FCC structure was confirmed. Further, blue emission from the prepared sample was observed during exposure to monochromatic UV radiation. ZnTe NCs obtained in this study were found to be more stable compared to those presented in literature reports. ZnTe NCs may be considered as a new material in place of CdTe for optoelectronics devices.

  8. Synthesis and characterization of graphene quantum dots and their size reduction using swift heavy ion beam

    Science.gov (United States)

    Mishra, Praveen; Bhat, Badekai Ramchandra

    2018-04-01

    Graphene quantum dots (GQDs) are nanosized fragments of graphene displaying quantum confinement effect. They have shown to be prepared from various methods which include ion beam etching of graphene. However, recently the modification of the GQDs has garnered tremendous attention owing to its suitability for various applications. Here, we have studied the effect of swift ion beam irradiation on the properties of GQDs. The ion beam treatment on the GQDs exhibited the change in observed photoluminescence of GQDs as they exhibited a blue luminescence on excitation with longwave UV (≈365 nm) due to the reduction in size and removal of the ethoxy (-C-O-C-) groups present on the quantum dots. This was confirmed by transmission electron microscopy, particle size analysis, and Fourier transform infrared spectroscopy.

  9. POLYMER COMPOSITE FILMS WITH SIZE-SELECTED METAL NANOPARTICLES FABRICATED BY CLUSTER BEAM TECHNIQUE

    DEFF Research Database (Denmark)

    Ceynowa, F. A.; Chirumamilla, Manohar; Popok, Vladimir

    2017-01-01

    Formation of polymer films with size-selected silver and copper nanoparticles (NPs) is studied. Polymers are prepared by spin coating while NPs are fabricated and deposited utilizing a magnetron sputtering cluster apparatus. The particle embedding into the films is provided by thermal annealing...... after the deposition. The degree of immersion can be controlled by the annealing temperature and time. Together with control of cluster coverage the described approach represents an efficient method for the synthesis of thin polymer composite layers with either partially or fully embedded metal NPs....... Combining electron beam lithography, cluster beam deposition and thermal annealing allows to form ordered arrays of metal NPs on polymer films. Plasticity and flexibility of polymer host and specific properties added by coinage metal NPs open a way for different applications of such composite materials...

  10. Size dependence of the wavefunction of self-assembled InAs quantum dots from time-resolved optical measurements

    DEFF Research Database (Denmark)

    Johansen, Jeppe; Stobbe, Søren; Nikolaev, Ivan S.

    2008-01-01

    and a theoretical model, we determine the striking dependence of the overlap of the electron and hole wavefunctions on the quantum dot size. We conclude that the optical quality is best for large quantum dots, which is important in order to optimally tailor quantum dot emitters for, e.g., quantum electrodynamics......The radiative and nonradiative decay rates of InAs quantum dots are measured by controlling the local density of optical states near an interface. From time-resolved measurements, we extract the oscillator strength and the quantum efficiency and their dependence on emission energy. From our results...

  11. Finite-size effects in the three-state quantum asymmetric clock model

    International Nuclear Information System (INIS)

    Gehlen, G. v.; Rittenberg, V.

    1983-04-01

    The one-dimensional quantum Hamiltonian of the asymmetric three-state clock model is studied using finite-size scaling. Various boundary conditions are considered on chains containing up to eight sites. We calculate the boundary of the commensurate phase and the mass gap index. The model shows an interesting finite-size dependence in connexion with the presence of the incommensurate phase indicating that for the infinite system there is no Lifshitz point. (orig.)

  12. Dynamic dipole-dipole interactions between excitons in quantum dots of different sizes

    DEFF Research Database (Denmark)

    Matsueda, Hideaki; Leosson, Kristjan; Xu, Zhangcheng

    2004-01-01

    A model of the resonance dynamic dipole-dipole interaction between excitons confined in quantum dots (QDs) of different sizes at close enough distance is given in terms of parity inheritance and exchange of virtual photons. Microphotoluminescence spectra of GaAs-AlGaAs coupled QDs are proposed to...

  13. Finite-size scaling for quantum chains with an oscillatory energy gap

    International Nuclear Information System (INIS)

    Hoeger, C.; Gehlen, G. von; Rittenberg, V.

    1984-07-01

    We show that the existence of zeroes of the energy gap for finite quantum chains is related to a nonvanishing wavevector. Finite-size scaling ansaetze are formulated for incommensurable and oscillatory structures. The ansaetze are verified in the one-dimensional XY model in a transverse field. (orig.)

  14. Dynamic Dipole-Dipole Interactions between Excitons in Quantum Dots of Different Sizes

    DEFF Research Database (Denmark)

    Matsueda, Hideaki; Leosson, Kristjan; Xu, Zhangcheng

    2005-01-01

    Micro-photoluminescence spectra of GaAs/AlGaAs coupled quantum dots (QDs) are given, and proposed to be analyzed by our resonance dynamic dipole-dipole interaction (RDDDI) model, based on parity inheritance and exchange of virtual photons among QDs of different sizes....

  15. Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality

    Energy Technology Data Exchange (ETDEWEB)

    Sergeeva, Alina P.; Popov, Ivan A.; Piazza, Zachary A.; Li, Wei-Li; Romanescu, Constantin; Wang, Lai S.; Boldyrev, Alexander I.

    2014-04-15

    /C analogy. It is believed that the electronic transmutation concept will be effective and valuable in aiding the design of new boride materials with predictable properties. The study of boron clusters with intermediate properties between those of individual atoms and bulk solids has given rise to a unique opportunity to broaden the frontier of boron chemistry. Understanding boron clusters has spurred experimentalists and theoreticians to find new boron-based nanomaterials, such as boron fullerenes, nanotubes, two-dimensional boron, and new compounds containing boron clusters as building blocks. Here, a brief and timely overview is presented addressing the recent progress made on boron clusters and the approaches used in the authors’ laboratories to determine the structure, stability, and chemical bonding of size-selected boron clusters by joint photoelectron spectroscopy and theoretical studies. Specifically, key findings on all-boron hydrocarbon analogues, metal-centered boron wheels, and electronic transmutation in boron clusters are summarized.

  16. Entanglement percolation on a quantum internet with scale-free and clustering characters

    International Nuclear Information System (INIS)

    Wu Liang; Zhu Shiqun

    2011-01-01

    The applicability of entanglement percolation protocol to real Internet structure is investigated. If the current Internet can be used directly in the quantum regime, the protocol can provide a way to establish long-distance entanglement when the links are pure nonmaximally entangled states. This applicability is primarily due to the combination of scale-free degree distribution and a high level of clustering, both of which are widely observed in many natural and artificial networks including the current Internet. It suggests that the topology of real Internet may play an important role in entanglement establishment.

  17. Entanglement percolation on a quantum internet with scale-free and clustering characters

    Energy Technology Data Exchange (ETDEWEB)

    Wu Liang; Zhu Shiqun [School of Physical Science and Technology, Soochow University, Suzhou, Jiangsu 215006 (China)

    2011-11-15

    The applicability of entanglement percolation protocol to real Internet structure is investigated. If the current Internet can be used directly in the quantum regime, the protocol can provide a way to establish long-distance entanglement when the links are pure nonmaximally entangled states. This applicability is primarily due to the combination of scale-free degree distribution and a high level of clustering, both of which are widely observed in many natural and artificial networks including the current Internet. It suggests that the topology of real Internet may play an important role in entanglement establishment.

  18. Solution of relativistic quantum optics problems using clusters of graphical processing units

    Energy Technology Data Exchange (ETDEWEB)

    Gordon, D.F., E-mail: daviel.gordon@nrl.navy.mil; Hafizi, B.; Helle, M.H.

    2014-06-15

    Numerical solution of relativistic quantum optics problems requires high performance computing due to the rapid oscillations in a relativistic wavefunction. Clusters of graphical processing units are used to accelerate the computation of a time dependent relativistic wavefunction in an arbitrary external potential. The stationary states in a Coulomb potential and uniform magnetic field are determined analytically and numerically, so that they can used as initial conditions in fully time dependent calculations. Relativistic energy levels in extreme magnetic fields are recovered as a means of validation. The relativistic ionization rate is computed for an ion illuminated by a laser field near the usual barrier suppression threshold, and the ionizing wavefunction is displayed.

  19. A Binary System in the Hyades Cluster Hosting a Neptune-Sized Planet

    Science.gov (United States)

    Feinstein, Adina; Ciardi, David; Crossfield, Ian; Schlieder, Joshua; Petigura, Erik; David, Trevor J.; Bristow, Makennah; Patel, Rahul; Arnold, Lauren; Benneke, Björn; Christiansen, Jessie; Dressing, Courtney; Fulton, Benjamin; Howard, Andrew; Isaacson, Howard; Sinukoff, Evan; Thackeray, Beverly

    2018-01-01

    We report the discovery of a Neptune-size planet (Rp = 3.0Rearth) in the Hyades Cluster. The host star is in a binary system, comprising a K5V star and M7/8V star with a projected separation of 40 AU. The planet orbits the primary star with an orbital period of 17.3 days and a transit duration of 3 hours. The host star is bright (V = 11.2, J = 9.1) and so may be a good target for precise radial velocity measurements. The planet is the first Neptune-sized planet to be found orbiting in a binary system within an open cluster. The Hyades is the nearest star cluster to the Sun, has an age of 625-750 Myr, and forms one of the fundamental rungs in the distance ladder; understanding the planet population in such a well-studied cluster can help us understand and set contraints on the formation and evolution of planetary systems.

  20. Beyond assembly bias: exploring secondary halo biases for cluster-size haloes

    Science.gov (United States)

    Mao, Yao-Yuan; Zentner, Andrew R.; Wechsler, Risa H.

    2018-03-01

    Secondary halo bias, commonly known as `assembly bias', is the dependence of halo clustering on a halo property other than mass. This prediction of the Λ Cold Dark Matter cosmology is essential to modelling the galaxy distribution to high precision and interpreting clustering measurements. As the name suggests, different manifestations of secondary halo bias have been thought to originate from halo assembly histories. We show conclusively that this is incorrect for cluster-size haloes. We present an up-to-date summary of secondary halo biases of high-mass haloes due to various halo properties including concentration, spin, several proxies of assembly history, and subhalo properties. While concentration, spin, and the abundance and radial distribution of subhaloes exhibit significant secondary biases, properties that directly quantify halo assembly history do not. In fact, the entire assembly histories of haloes in pairs are nearly identical to those of isolated haloes. In general, a global correlation between two halo properties does not predict whether or not these two properties exhibit similar secondary biases. For example, assembly history and concentration (or subhalo abundance) are correlated for both paired and isolated haloes, but follow slightly different conditional distributions in these two cases. This results in a secondary halo bias due to concentration (or subhalo abundance), despite the lack of assembly bias in the strict sense for cluster-size haloes. Due to this complexity, caution must be exercised in using any one halo property as a proxy to study the secondary bias due to another property.

  1. First-principle study of quantum confinement effect on small sized silicon quantum dots using density-functional theory

    International Nuclear Information System (INIS)

    Anas, M. M.; Othman, A. P.; Gopir, G.

    2014-01-01

    Density functional theory (DFT), as a first-principle approach has successfully been implemented to study nanoscale material. Here, DFT by numerical basis-set was used to study the quantum confinement effect as well as electronic properties of silicon quantum dots (Si-QDs) in ground state condition. Selection of quantum dot models were studied intensively before choosing the right structure for simulation. Next, the computational result were used to examine and deduce the electronic properties and its density of state (DOS) for 14 spherical Si-QDs ranging in size up to ∼ 2 nm in diameter. The energy gap was also deduced from the HOMO-LUMO results. The atomistic model of each silicon QDs was constructed by repeating its crystal unit cell of face-centered cubic (FCC) structure, and reconstructed until the spherical shape obtained. The core structure shows tetrahedral (T d ) symmetry structure. It was found that the model need to be passivated, and hence it was noticed that the confinement effect was more pronounced. The model was optimized using Quasi-Newton method for each size of Si-QDs to get relaxed structure before it was simulated. In this model the exchange-correlation potential (V xc ) of the electrons was treated by Local Density Approximation (LDA) functional and Perdew-Zunger (PZ) functional

  2. Site-specific fragmentation of polystyrene molecule using size-selected Ar gas cluster ion beam

    International Nuclear Information System (INIS)

    Moritani, Kousuke; Mukai, Gen; Hashinokuchi, Michihiro; Mochiji, Kozo

    2009-01-01

    The secondary ion mass spectrum (SIMS) of a polystyrene thin film was investigated using a size-selected Ar gas cluster ion beam (GCIB). The fragmentation in the SIM spectrum varied by kinetic energy per atom (E atom ); the E atom dependence of the secondary ion intensity of the fragment species of polystyrene can be essentially classified into three types based on the relationship between E atom and the dissociation energy of a specific bonding site in the molecule. These results indicate that adjusting E atom of size-selected GCIB may realize site-specific bond breaking within a molecule. (author)

  3. High-Resolution Infrared Spectroscopy of Imidazole Clusters in Helium Droplets Using Quantum Cascade Lasers

    Science.gov (United States)

    Mani, Devendra; Can, Cihad; Pal, Nitish; Schwaab, Gerhard; Havenith, Martina

    2017-06-01

    Imidazole ring is a part of many biologically important molecules and drugs. Imidazole monomer, dimer and its complexes with water have earlier been studied using infrared spectroscopy in helium droplets^{1,2} and molecular beams^{3}. These studies were focussed on the N-H and O-H stretch regions, covering the spectral region of 3200-3800 \\wn. We have extended the studies on imidazole clusters into the ring vibration region. The imidazole clusters were isolated in helium droplets and were probed using a combination of infrared spectroscopy and mass spectrometry. The spectra in the region of 1000-1100 \\wn and 1300-1460 \\wn were recorded using quantum cascade lasers. Some of the observed bands could be assigned to imidazole monomer and higher order imidazole clusters, using pickup curve analysis and ab initio calculations. Work is still in progress. The results will be discussed in detail in the talk. References: 1) M.Y. Choi and R.E. Miller, J. Phys. Chem. A, 110, 9344 (2006). 2) M.Y. Choi and R.E. Miller, Chem. Phys. Lett., 477, 276 (2009). 3) J. Zischang, J. J. Lee and M. Suhm, J. Chem. Phys., 135, 061102 (2011). Note: This work was supported by the Cluster of Excellence RESOLV (Ruhr-Universitat EXC1069) funded by the Deutsche Forschungsgemeinschaft.

  4. Puzzle of magnetic moments of Ni clusters revisited using quantum Monte Carlo method.

    Science.gov (United States)

    Lee, Hung-Wen; Chang, Chun-Ming; Hsing, Cheng-Rong

    2017-02-28

    The puzzle of the magnetic moments of small nickel clusters arises from the discrepancy between values predicted using density functional theory (DFT) and experimental measurements. Traditional DFT approaches underestimate the magnetic moments of nickel clusters. Two fundamental problems are associated with this puzzle, namely, calculating the exchange-correlation interaction accurately and determining the global minimum structures of the clusters. Theoretically, the two problems can be solved using quantum Monte Carlo (QMC) calculations and the ab initio random structure searching (AIRSS) method correspondingly. Therefore, we combined the fixed-moment AIRSS and QMC methods to investigate the magnetic properties of Ni n (n = 5-9) clusters. The spin moments of the diffusion Monte Carlo (DMC) ground states are higher than those of the Perdew-Burke-Ernzerhof ground states and, in the case of Ni 8-9 , two new ground-state structures have been discovered using the DMC calculations. The predicted results are closer to the experimental findings, unlike the results predicted in previous standard DFT studies.

  5. Size and Site Dependence of the Catalytic Activity of Iridium Clusters toward Ethane Dehydrogenation.

    Science.gov (United States)

    Ge, Yingbin; Jiang, Hao; Kato, Russell; Gummagatta, Prasuna

    2016-12-01

    This research focuses on optimizing transition metal nanocatalyst immobilization and activity to enhance ethane dehydrogenation. Ethane dehydrogenation, catalyzed by thermally stable Ir n (n = 8, 12, 18) atomic clusters that exhibit a cuboid structure, was studied using the B3LYP method with triple-ζ basis sets. Relativistic effects and dispersion corrections were included in the calculations. In the dehydrogenation reaction Ir n + C 2 H 6 → H-Ir n -C 2 H 5 → (H) 2 -Ir n -C 2 H 4 , the first H-elimination is the rate-limiting step, primarily because the reaction releases sufficient heat to facilitate the second H-elimination. The catalytic activity of the Ir clusters strongly depends on the Ir cluster size and the specific catalytic site. Cubic Ir 8 is the least reactive toward H-elimination in ethane: Ir 8 + C 2 H 6 → H-Ir 8 -C 2 H 5 has a large (65 kJ/mol) energy barrier, whereas Ir 12 (3 × 2 × 2 cuboid) and Ir 18 (3 × 3 × 2 cuboid) lower this energy barrier to 22 and 3 kJ/mol, respectively. The site dependence is as prominent as the size effect. For example, the energy barrier for the Ir 18 + C 2 H 6 → H-Ir 18 -C 2 H 5 reaction is 3, 48, and 71 kJ/mol at the corner, edge, or face-center sites of the Ir 18 cuboid, respectively. Energy release due to Ir cluster insertion into an ethane C-H bond facilitates hydrogen migration on the Ir cluster surface, and the second H-elimination of ethane. In an oxygen-rich environment, oxygen molecules may be absorbed on the Ir cluster surface. The oxygen atoms bonded to the Ir cluster surface may slightly increase the energy barrier for H-elimination in ethane. However, the adsorption of oxygen and its reaction with H atoms on the Ir cluster releases sufficient heat to yield an overall thermodynamically favored reaction: Ir n + C 2 H 6 + 1 / 2 O 2 → Ir n + C 2 H 4 + H 2 O. These results will be useful toward reducing the energy cost of ethane dehydrogenation in industry.

  6. Trap elimination and reduction of size dispersion due to aging in CdS x Se1- x quantum dots

    Science.gov (United States)

    Verma, Abhishek; Nagpal, Swati; Pandey, Praveen K.; Bhatnagar, P. K.; Mathur, P. C.

    2007-12-01

    Quantum Dots of CdS x Se1- x embedded in borosilicate glass matrix have been grown using Double-Step annealing method. Optical characterization of the quantum dots has been done through the combinative analysis of optical absorption and photoluminescence spectroscopy at room temperature. Decreasing trend of photoluminescence intensity with aging has been observed and is attributed to trap elimination. The changes in particle size, size distribution, number of quantum dots, volume fraction, trap related phenomenon and Gibbs free energy of quantum dots, has been explained on the basis of the diffusion-controlled growth process, which continues with passage of time. For a typical case, it was found that after 24 months of aging, the average radii increased from 3.05 to 3.12 nm with the increase in number of quantum dots by 190% and the size-dispersion decreased from 10.8% to 9.9%. For this sample, the initial size range of the quantum dots was 2.85 to 3.18 nm. After that no significant change was found in these parameters for the next 12 months. This shows that the system attains almost a stable nature after 24 months of aging. It was also observed that the size-dispersion in quantum dots reduces with the increase in annealing duration, but at the cost of quantum confinement effect. Therefore, a trade off optimization has to be done between the size-dispersion and the quantum confinement.

  7. Effect of gamma-ray irradiation on the size and properties of CdS quantum dots in reverse micelles

    International Nuclear Information System (INIS)

    Bekasova, O.D.; Revina, A.A.; Rusanov, A.L.; Kornienko, E.S.; Kurganov, B.I.

    2013-01-01

    Cadmium sulfide quantum dots 1.3–5.6 nm in size have been synthesized in sodium bis(2-ethylhexy1)sulfosuccinate (AOT)–water–isooctane micellar solutions with various [H 2 O]/[AOT] molar ratios (w=2.5, 5.0 or 10). Gamma irradiation method has been used to change the size and optical properties of quantum dots. It has been found that γ-irradiation reduces the size polydispersity of quantum dots in the micellar system and alters their fluorescent properties. Fluorescence intensity is enhanced after γ-irradiation. The average fluorescence lifetime of single quantum dots sized 5.2±0.4 nm increases from 5.14 to 6.39 ns after γ-irradiation at a dose of 7.9 kGy. To the best of our knowledge, this is the first report on fluorescence lifetime of single CdS quantum dots in micellar solution. - Highlights: • Gamma irradiation method has been used successfully to change the size and optical properties of CdS quantum dots synthesized in micellar solutions. • γ-Irradiation reduces the size polydispersity of quantum dots in the micellar system. • Fluorescence intensity of CdS quantum dots is enhanced after γ-irradiation. • Fluorescence lifetime of single CdS quantum dots increases after γ-irradiation

  8. Spin-driven structural effects in alkali doped (4)He clusters from quantum calculations.

    Science.gov (United States)

    Bovino, S; Coccia, E; Bodo, E; Lopez-Durán, D; Gianturco, F A

    2009-06-14

    In this paper, we carry out variational Monte Carlo and diffusion Monte Carlo (DMC) calculations for Li(2)((1)Sigma(g) (+))((4)He)(N) and Li(2)((3)Sigma(u) (+))((4)He)(N) with N up to 30 and discuss in detail the results of our computations. After a comparison between our DMC energies with the "exact" discrete variable representation values for the species with one (4)He, in order to test the quality of our computations at 0 K, we analyze the structural features of the whole range of doped clusters. We find that both species reside on the droplet surface, but that their orientation is spin driven, i.e., the singlet molecule is perpendicular and the triplet one is parallel to the droplet's surface. We have also computed quantum vibrational relaxation rates for both dimers in collision with a single (4)He and we find them to differ by orders of magnitude at the estimated surface temperature. Our results therefore confirm the findings from a great number of experimental data present in the current literature and provide one of the first attempts at giving an accurate, fully quantum picture for the nanoscopic properties of alkali dimers in (4)He clusters.

  9. Tunable Quantum Spin Liquidity in Mo3O13 Cluster Mott Insulators

    Science.gov (United States)

    Akbari-Sharbaf, Arash; Ziat, Djamel; Verrier, Aime; Quilliam, Jeffrey A.; Sinclair, Ryan; Zhou, Haidong D.; Sun, Xuefeng F.

    A study of a tunable quantum spin liquid (QSL) phase in the compound Li2In1- x ScxMo3O8 (x = 0.2, 0.4, 0.6, 0.8, 1) will be presented. Crystal structure of these compounds can be viewed as Mo ions arranged on an asymmetric Kagome lattice (KL), with two different Mo-Mo bond lengths, separated by nonmagnetic layers composed of Li, In, and Sc ions. Using X-ray diffraction spectroscopy, muon spin relaxation spectroscopy, bulk magnetic susceptibility and specific heat measurements we show that by changing the composition of the nonmagnetic layers we can drive the system from an ordered antiferromagnetic state to a quantum spin liquid state. The mechanism responsible for the tunability of the magnetic phase in this class of materials may be associated with the degree of asymmetry of the KL controlled by the composition of the nonmagnetic layers. For high degree of asymmetry the constraint on the electronic distribution leads to a configuration of Mo3O8 clusters with net spin-1/2 per cluster arrange on a triangular lattice and long range antiferromagnetic order. For low degree of asymmetry the electronic distribution leads to a magnetic phase with QSL character. We acknowledge support from NSERC and CFREF.

  10. Theory of critical phenomena in finite-size systems scaling and quantum effects

    CERN Document Server

    Brankov, Jordan G; Tonchev, Nicholai S

    2000-01-01

    The aim of this book is to familiarise the reader with the rich collection of ideas, methods and results available in the theory of critical phenomena in systems with confined geometry. The existence of universal features of the finite-size effects arising due to highly correlated classical or quantum fluctuations is explained by the finite-size scaling theory. This theory (1) offers an interpretation of experimental results on finite-size effects in real systems; (2) gives the most reliable tool for extrapolation to the thermodynamic limit of data obtained by computer simulations; (3) reveals

  11. Thermal induced carrier's transfer in bimodal size distribution InAs/GaAs quantum dots

    Science.gov (United States)

    Ilahi, B.; Alshehri, K.; Madhar, N. A.; Sfaxi, L.; Maaref, H.

    2018-06-01

    This work reports on the investigation of the thermal induced carriers' transfer mechanism in vertically stacked bimodal size distribution InAs/GaAs quantum dots (QD). A model treating the QD as a localized states ensemble (LSE) has been employed to fit the atypical temperature dependence of the photoluminescence (PL) emission energies and linewidth. The results suggest that thermally activated carriers transfer within the large size QD family occurs through the neighboring smaller size QD as an intermediate channel before direct carriers redistribution. The obtained activation energy suggests also the possible contribution of the wetting layer (WL) continuum states as a second mediator channel for carriers transfer.

  12. Influencing factors on the size uniformity of self-assembled SiGe quantum rings grown by molecular beam epitaxy.

    Science.gov (United States)

    Cui, J; Lv, Y; Yang, X J; Fan, Y L; Zhong, Z; Jiang, Z M

    2011-03-25

    The size uniformity of self-assembled SiGe quantum rings, which are formed by capping SiGe quantum dots with a thin Si layer, is found to be greatly influenced by the growth temperature and the areal density of SiGe quantum dots. Higher growth temperature benefits the size uniformity of quantum dots, but results in low Ge concentration as well as asymmetric Ge distribution in the dots, which induces the subsequently formed quantum rings to be asymmetric in shape or even broken somewhere in the ridge of rings. Low growth temperature degrades the size uniformity of quantum dots, and thus that of quantum rings. A high areal density results in the expansion and coalescence of neighboring quantum dots to form a chain, rather than quantum rings. Uniform quantum rings with a size dispersion of 4.6% and an areal density of 7.8×10(8) cm(-2) are obtained at the optimized growth temperature of 640°C.

  13. A DFT study of arsine adsorption on palladium doped graphene: Effects of palladium cluster size

    Energy Technology Data Exchange (ETDEWEB)

    Kunaseth, Manaschai, E-mail: manaschai@nanotec.or.th [National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA) , Pathum Thani 12120 (Thailand); Mudchimo, Tanabat [Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani 34190 (Thailand); Namuangruk, Supawadee [National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA) , Pathum Thani 12120 (Thailand); Kungwan, Nawee [Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Promarak, Vinich [Department of Material Science and Engineering, School of Molecular Science and Engineering, Vidyasirimedhi Institute of Science and Technology, Rayong 21201 (Thailand); Jungsuttiwong, Siriporn, E-mail: siriporn.j@ubu.ac.th [Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani 34190 (Thailand)

    2016-03-30

    Graphical abstract: The relationship between charge difference and adsorption strength demonstrates that charge migration from Pd{sub n}-SDG to AsH{sub x} significantly enhanced adsorption strength, the Pd{sub 6} clusters doped SDG with a steep slope is recommended as a superior adsorbent material for AsH{sub 3} removal from gas stream. - Highlights: • Pd atom and Pd clusters bind strongly onto the defective graphene surface. • Larger size of Pd cluster adsorbs arsine and its hydrogenated products stronger. • Order of adsorption strength on Pd{sub n} doped graphene: As > AsH > AsH{sub 2} > > AsH{sub 3}. • Charge migration characterizes the strong adsorption of AsH{sub 2}, AsH, and As. • Pd cluster doped graphene is thermodynamically preferable for arsine removal. - Abstract: In this study, we have investigated the size effects of palladium (Pd) doped single-vacancy defective graphene (SDG) surface to the adsorption of AsH{sub 3} and its dehydrogenated products on Pd using density functional theory calculations. Here, Pd cluster binding study revealed that Pd{sub 6} nanocluster bound strongest to the SDG surface, while adsorption of AsH{sub x} (x = 0–3) on the most stable Pd{sub n} doped SDG showed that dehydrogenated arsine compounds adsorbed onto the surface stronger than the pristine AsH{sub 3} molecule. Charge analysis revealed that considerable amount of charge migration from Pd to dehydrogenated arsine molecules after adsorption may constitute strong adsorption for dehydrogenated arsine. In addition, study of thermodynamic pathways of AsH{sub 3} dehydrogenation on Pd{sub n} doped SDG adsorbents indicated that Pd cluster doping on SDG adsorbent tends to be thermodynamically favorable for AsH{sub 3} decomposition than the single-Pd atom doped SDG. Hence, our study has indicated that Pd{sub 6} clusters doped SDG is more advantageous as adsorbent material for AsH{sub 3} removal.

  14. Filling- and interaction-driven Mott transition. Quantum cluster calculations within self-energy-functional theory

    International Nuclear Information System (INIS)

    Balzer, Matthias

    2008-01-01

    The central goal of this thesis is the examination of strongly correlated electron systems on the basis of the two-dimensional Hubbard model. We analyze how the properties of the Mott insulator change upon doping and with interaction strength. The numerical evaluation is done using quantum cluster approximations, which allow for a thermodynamically consistent description of the ground state properties. The framework of self-energy-functional theory offers great flexibility for the construction of cluster approximations. A detailed analysis sheds light on the quality and the convergence properties of different cluster approximations within the self-energy-functional theory. We use the one-dimensional Hubbard model for these examinations and compare our results with the exact solution. In two dimensions the ground state of the particle-hole symmetric model at half-filling is an antiferromagnetic insulator, independent of the interaction strength. The inclusion of short-range spatial correlations by our cluster approach leads to a considerable improvement of the antiferromagnetic order parameter as compared to dynamical mean-field theory. In the paramagnetic phase we furthermore observe a metal-insulator transition as a function of the interaction strength, which qualitatively differs from the pure mean-field scenario. Starting from the antiferromagnetic Mott insulator a filling-controlled metal-insulator transition in a paramagnetic metallic phase can be observed. Depending on the cluster approximation used an antiferromagnetic metallic phase may occur at first. In addition to long-range antiferromagnetic order, we also considered superconductivity in our calculations. The superconducting order parameter as a function of doping is in good agreement with other numerical methods, as well as with experimental results. (orig.)

  15. Manipulating cluster size of polyanion-stabilized Fe3O4 magnetic nanoparticle clusters via electrostatic-mediated assembly for tunable magnetophoresis behavior

    International Nuclear Information System (INIS)

    Yeap, Swee Pin; Ahmad, Abdul Latif; Ooi, Boon Seng; Lim, JitKang

    2015-01-01

    We report in this article an approach for manipulating the size of magnetic nanoparticle clusters (MNCs) via electrostatic-mediated assembly technique using an electrolyte as a clustering agent. The clusters were surface-tethered with poly(sodium 4-styrenesulfonate) (PSS) through electrostatic compensation to enhance their colloidal stability. Dynamic light scattering was employed to trace the evolution of cluster size. Simultaneously, electrophoretic mobility and Fourier transform infrared spectroscopy analyses were conducted to investigate the possible schemes involved in both cluster formation and PSS grafting. Results showed that the average hydrodynamic cluster size of the PSS/MNCs and their corresponding size distributions were successfully shifted by means of manipulating the suspension pH, the ionic nature of the electrolyte, and the electrolyte concentration. More specifically, the electrokinetic behavior of the particles upon interaction with the electrolyte plays a profound role in the formation of the PSS/MNCs. Nonetheless, the solubility of the polymer in electrolyte solution and the purification of the particles from residual ions should not be omitted in determining the effectiveness of this clustering approach. The PSS adlayer makes the resultant entities highly water-dispersible and provides electrosteric stabilization to shield the PSS/MNCs from aggregation. In this study, the experimental observations were analyzed and discussed on the basis of existing fundamental colloidal theories. The strategy of cluster size manipulation proposed here is simple and convenient to implement. Furthermore, manipulating the size of the MNCs also facilitates the tuning of magnetophoresis kinetics on exposure to low magnetic field gradient, which makes this nano-entity useful for engineering applications, specifically in separation processes.

  16. Manipulating cluster size of polyanion-stabilized Fe{sub 3}O{sub 4} magnetic nanoparticle clusters via electrostatic-mediated assembly for tunable magnetophoresis behavior

    Energy Technology Data Exchange (ETDEWEB)

    Yeap, Swee Pin, E-mail: sweepin0727@hotmail.com; Ahmad, Abdul Latif; Ooi, Boon Seng; Lim, JitKang, E-mail: chjitkangl@usm.my [Universiti Sains Malaysia, School of Chemical Engineering (Malaysia)

    2015-10-15

    We report in this article an approach for manipulating the size of magnetic nanoparticle clusters (MNCs) via electrostatic-mediated assembly technique using an electrolyte as a clustering agent. The clusters were surface-tethered with poly(sodium 4-styrenesulfonate) (PSS) through electrostatic compensation to enhance their colloidal stability. Dynamic light scattering was employed to trace the evolution of cluster size. Simultaneously, electrophoretic mobility and Fourier transform infrared spectroscopy analyses were conducted to investigate the possible schemes involved in both cluster formation and PSS grafting. Results showed that the average hydrodynamic cluster size of the PSS/MNCs and their corresponding size distributions were successfully shifted by means of manipulating the suspension pH, the ionic nature of the electrolyte, and the electrolyte concentration. More specifically, the electrokinetic behavior of the particles upon interaction with the electrolyte plays a profound role in the formation of the PSS/MNCs. Nonetheless, the solubility of the polymer in electrolyte solution and the purification of the particles from residual ions should not be omitted in determining the effectiveness of this clustering approach. The PSS adlayer makes the resultant entities highly water-dispersible and provides electrosteric stabilization to shield the PSS/MNCs from aggregation. In this study, the experimental observations were analyzed and discussed on the basis of existing fundamental colloidal theories. The strategy of cluster size manipulation proposed here is simple and convenient to implement. Furthermore, manipulating the size of the MNCs also facilitates the tuning of magnetophoresis kinetics on exposure to low magnetic field gradient, which makes this nano-entity useful for engineering applications, specifically in separation processes.

  17. Molecular limit of a bulk semiconductor: size dependent optical spectroscopy study of CdSe cluster molecules

    Energy Technology Data Exchange (ETDEWEB)

    Soloviev, V.N.; Banin, U. [Hebrew Univ., Jerusalem (Israel). Dept. of Physical Chemistry; Eichhoefer, A. [Forschungszentrum Karlsruhe GmbH Technik und Umwelt (Germany). Inst. fuer Nanotechnologie; Fenske, D. [Forschungszentrum Karlsruhe GmbH Technik und Umwelt (Germany). Inst. fuer Nanotechnologie; Karlsruhe Univ. (T.H.) (Germany). Inst. fuer Anorganische Chemie

    2001-03-01

    Steady state and time-resolved photoluminescence measurements of a homologous series of CdSe cluster molecules were performed over a broad temperature range (T = 5-200 K). The absorption and low temperature PLE onset of the clusters shifts systematically to the blue in smaller clusters, manifesting the quantum confinement effect. The emission in all cluster molecules is observed only at low temperatures and is red-shifted significantly from the absorption onset. It is assigned to optically forbidden transitions involving surface states, as substantiated by the {mu}s range of lifetimes and by the involvement of low frequency vibrations of capping selenophenol ligands in the nonradiative relaxation of excited cluster molecules. (orig.)

  18. Stepwise Assembly and Characterization of DNA Linked Two-Color Quantum Dot Clusters.

    Science.gov (United States)

    Coopersmith, Kaitlin; Han, Hyunjoo; Maye, Mathew M

    2015-07-14

    The DNA-mediated self-assembly of multicolor quantum dot (QD) clusters via a stepwise approach is described. The CdSe/ZnS QDs were synthesized and functionalized with an amphiphilic copolymer, followed by ssDNA conjugation. At each functionalization step, the QDs were purified via gradient ultracentrifugation, which was found to remove excess polymer and QD aggregates, allowing for improved conjugation yields and assembly reactivity. The QDs were then assembled and disassembled in a stepwise manner at a ssDNA functionalized magnetic colloid, which provided a convenient way to remove unreacted QDs and ssDNA impurities. After assembly/disassembly, the clusters' optical characteristics were studied by fluorescence spectroscopy and the assembly morphology and stoichiometry was imaged via electron microscopy. The results indicate that a significant amount of QD-to-QD energy transfer occurred in the clusters, which was studied as a function of increasing acceptor-to-donor ratios, resulting in increased QD acceptor emission intensities compared to controls.

  19. One-way quantum computation via manipulation of polarization and momentum qubits in two-photon cluster states

    International Nuclear Information System (INIS)

    Vallone, G; Pomarico, E; De Martini, F; Mataloni, P

    2008-01-01

    Four-qubit cluster states of two photons entangled in polarization and linear momentum have been used to realize a complete set of single qubit rotations and the C-NOT gate for equatorial qubits with high values of fidelity. By the computational equivalence of the two degrees of freedom our result demonstrate the suitability of two photon cluster states for rapid and efficient one-way quantum computing

  20. Finite-size analysis of continuous-variable measurement-device-independent quantum key distribution

    Science.gov (United States)

    Zhang, Xueying; Zhang, Yichen; Zhao, Yijia; Wang, Xiangyu; Yu, Song; Guo, Hong

    2017-10-01

    We study the impact of the finite-size effect on the continuous-variable measurement-device-independent quantum key distribution (CV-MDI QKD) protocol, mainly considering the finite-size effect on the parameter estimation procedure. The central-limit theorem and maximum likelihood estimation theorem are used to estimate the parameters. We also analyze the relationship between the number of exchanged signals and the optimal modulation variance in the protocol. It is proved that when Charlie's position is close to Bob, the CV-MDI QKD protocol has the farthest transmission distance in the finite-size scenario. Finally, we discuss the impact of finite-size effects related to the practical detection in the CV-MDI QKD protocol. The overall results indicate that the finite-size effect has a great influence on the secret-key rate of the CV-MDI QKD protocol and should not be ignored.

  1. Exchange bias in finite sized NiO nanoparticles with Ni clusters

    Energy Technology Data Exchange (ETDEWEB)

    Gandhi, Ashish Chhaganlal; Lin, Jauyn Grace, E-mail: jglin@ntu.edu.tw

    2017-02-15

    Structural and magnetic properties of finite sized NiO nanoparticles are investigated with synchrotron X-ray diffraction (XRD), transmission electron microscopy, magnetometer and ferromagnetic resonance (FMR) spectroscopy. A minor Ni phase is detected with synchrotron XRD, attributed to the oxygen defects in the NiO core. A considerable exchange bias of ~100 Oe is observed at 50 K and it drops abruptly and vanishes above 150 K, in association with the reduction of frozen spins. FMR data indicate a strong interaction between ferromagnetic (FM) and antiferromagnetic (AFM) phases below 150 K, consistent with the picture of isolated FM clusters in AFM matrix. - Highlights: • Structural and magnetic properties of finite sized NiO nanoparticles are systematically investigated with several advanced techniques. • A strong interaction between ferromagnetic and antiferromagnetic phases is found below 150 K. • Exchange bias field in finite sized NiO nanoparticles is due to anisotropy energy of Ni clusters over riding the domain wall energy of NiO.

  2. Exchange bias in finite sized NiO nanoparticles with Ni clusters

    International Nuclear Information System (INIS)

    Gandhi, Ashish Chhaganlal; Lin, Jauyn Grace

    2017-01-01

    Structural and magnetic properties of finite sized NiO nanoparticles are investigated with synchrotron X-ray diffraction (XRD), transmission electron microscopy, magnetometer and ferromagnetic resonance (FMR) spectroscopy. A minor Ni phase is detected with synchrotron XRD, attributed to the oxygen defects in the NiO core. A considerable exchange bias of ~100 Oe is observed at 50 K and it drops abruptly and vanishes above 150 K, in association with the reduction of frozen spins. FMR data indicate a strong interaction between ferromagnetic (FM) and antiferromagnetic (AFM) phases below 150 K, consistent with the picture of isolated FM clusters in AFM matrix. - Highlights: • Structural and magnetic properties of finite sized NiO nanoparticles are systematically investigated with several advanced techniques. • A strong interaction between ferromagnetic and antiferromagnetic phases is found below 150 K. • Exchange bias field in finite sized NiO nanoparticles is due to anisotropy energy of Ni clusters over riding the domain wall energy of NiO.

  3. Sizes of water-soluble luminescent quantum dots measured by fluorescence correlation spectroscopy

    International Nuclear Information System (INIS)

    Zhang Pudun; Li Liang; Dong Chaoqing; Qian Huifeng; Ren Jicun

    2005-01-01

    In this paper, fluorescence correlation spectroscopy (FCS) was applied to measure the size of water-soluble quantum dots (QDs). The measurements were performed on a home-built FCS system based on the Stokes-Einstein equation. The obtained results showed that for bare CdTe QDs the sizes from FCS were larger than the ones from transmission electron microscopy (TEM). The brightness of QDs was also evaluated using FCS technique. It was found that the stability of the surface chemistry of QDs would be significantly improved by capping it with hard-core shell. Our data demonstrated that FCS is a simple, fast, and effective method for characterizing the fluorescent quantum dots, and is especially suitable for determining the fluorescent nanoparticles less than 10 nm in water solution

  4. Scale size and life time of energy conversion regions observed by Cluster in the plasma sheet

    Directory of Open Access Journals (Sweden)

    M. Hamrin

    2009-11-01

    Full Text Available In this article, and in a companion paper by Hamrin et al. (2009 [Occurrence and location of concentrated load and generator regions observed by Cluster in the plasma sheet], we investigate localized energy conversion regions (ECRs in Earth's plasma sheet. From more than 80 Cluster plasma sheet crossings (660 h data at the altitude of about 15–20 RE in the summer and fall of 2001, we have identified 116 Concentrated Load Regions (CLRs and 35 Concentrated Generator Regions (CGRs. By examining variations in the power density, E·J, where E is the electric field and J is the current density obtained by Cluster, we have estimated typical values of the scale size and life time of the CLRs and the CGRs. We find that a majority of the observed ECRs are rather stationary in space, but varying in time. Assuming that the ECRs are cylindrically shaped and equal in size, we conclude that the typical scale size of the ECRs is 2 RE≲ΔSECR≲5 RE. The ECRs hence occupy a significant portion of the mid altitude plasma sheet. Moreover, the CLRs appear to be somewhat larger than the CGRs. The life time of the ECRs are of the order of 1–10 min, consistent with the large scale magnetotail MHD simulations of Birn and Hesse (2005. The life time of the CGRs is somewhat shorter than for the CLRs. On time scales of 1–10 min, we believe that ECRs rise and vanish in significant regions of the plasma sheet, possibly oscillating between load and generator character. It is probable that at least some of the observed ECRs oscillate energy back and forth in the plasma sheet instead of channeling it to the ionosphere.

  5. The size effect of the quantum coherence in the transverse-field XY chain

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lu; Yang, Cui-hong; Wang, Jun-feng [Department of Physics, Nanjing University of Information Science & Technology, Nanjing 210044 (China); Lei, Shu-guo, E-mail: sglei@njtech.edu.cn [College of Science, Nanjing Tech University, Nanjing, 211816 (China)

    2016-12-15

    Based on the Wigner–Yanase skew information, the size effect of the quantum coherence in the ground state of the finite transverse-field spin-1/2 XY chain is explored. It is found that the first-order derivatives of the single-spin coherence and the two-spin local coherence both have scaling behaviors in the vicinity of the critical point. A simplified version of coherence is also studied and the same characteristics with its counterpart are found.

  6. Highly Efficient Light-Emitting Diodes of Colloidal Metal-Halide Perovskite Nanocrystals beyond Quantum Size.

    Science.gov (United States)

    Kim, Young-Hoon; Wolf, Christoph; Kim, Young-Tae; Cho, Himchan; Kwon, Woosung; Do, Sungan; Sadhanala, Aditya; Park, Chan Gyung; Rhee, Shi-Woo; Im, Sang Hyuk; Friend, Richard H; Lee, Tae-Woo

    2017-07-25

    Colloidal metal-halide perovskite quantum dots (QDs) with a dimension less than the exciton Bohr diameter D B (quantum size regime) emerged as promising light emitters due to their spectrally narrow light, facile color tuning, and high photoluminescence quantum efficiency (PLQE). However, their size-sensitive emission wavelength and color purity and low electroluminescence efficiency are still challenging aspects. Here, we demonstrate highly efficient light-emitting diodes (LEDs) based on the colloidal perovskite nanocrystals (NCs) in a dimension > D B (regime beyond quantum size) by using a multifunctional buffer hole injection layer (Buf-HIL). The perovskite NCs with a dimension greater than D B show a size-irrespective high color purity and PLQE by managing the recombination of excitons occurring at surface traps and inside the NCs. The Buf-HIL composed of poly(3,4-ethylenedioxythiophene)/poly(styrenesulfonate) (PEDOT:PSS) and perfluorinated ionomer induces uniform perovskite particle films with complete film coverage and prevents exciton quenching at the PEDOT:PSS/perovskite particle film interface. With these strategies, we achieved a very high PLQE (∼60.5%) in compact perovskite particle films without any complex post-treatments and multilayers and a high current efficiency of 15.5 cd/A in the LEDs of colloidal perovskite NCs, even in a simplified structure, which is the highest efficiency to date in green LEDs that use colloidal organic-inorganic metal-halide perovskite nanoparticles including perovskite QDs and NCs. These results can help to guide development of various light-emitting optoelectronic applications based on perovskite NCs.

  7. Differences in Flower Transcriptome between Grapevine Clones Are Related to Their Cluster Compactness, Fruitfulness, and Berry Size

    OpenAIRE

    Grimplet, Jérôme; Tello, Javier; Laguna Ullán, Natalia; Ibáñez Marcos, Javier

    2017-01-01

    Grapevine cluster compactness has a clear impact on fruit quality and health status, as clusters with greater compactness are more susceptible to pests and diseases and ripen more asynchronously. Different parameters related to inflorescence and cluster architecture (length, width, branching, etc.), fruitfulness (number of berries, number of seeds) and berry size (length, width) contribute to the final level of compactness. From a collection of 501 clones of cultivar Garnacha Tinta, two compa...

  8. Optimal Sizing for Wind/PV/Battery System Using Fuzzy c-Means Clustering with Self-Adapted Cluster Number

    Directory of Open Access Journals (Sweden)

    Xin Liu

    2017-01-01

    Full Text Available Integrating wind generation, photovoltaic power, and battery storage to form hybrid power systems has been recognized to be promising in renewable energy development. However, considering the system complexity and uncertainty of renewable energies, such as wind and solar types, it is difficult to obtain practical solutions for these systems. In this paper, optimal sizing for a wind/PV/battery system is realized by trade-offs between technical and economic factors. Firstly, the fuzzy c-means clustering algorithm was modified with self-adapted parameters to extract useful information from historical data. Furthermore, the Markov model is combined to determine the chronological system states of natural resources and load. Finally, a power balance strategy is introduced to guide the optimization process with the genetic algorithm to establish the optimal configuration with minimized cost while guaranteeing reliability and environmental factors. A case of island hybrid power system is analyzed, and the simulation results are compared with the general FCM method and chronological method to validate the effectiveness of the mentioned method.

  9. Efficient one-way quantum computations for quantum error correction

    International Nuclear Information System (INIS)

    Huang Wei; Wei Zhaohui

    2009-01-01

    We show how to explicitly construct an O(nd) size and constant quantum depth circuit which encodes any given n-qubit stabilizer code with d generators. Our construction is derived using the graphic description for stabilizer codes and the one-way quantum computation model. Our result demonstrates how to use cluster states as scalable resources for many multi-qubit entangled states and how to use the one-way quantum computation model to improve the design of quantum algorithms.

  10. Quantum Private Comparison of Equality Based on Five-Particle Cluster State

    International Nuclear Information System (INIS)

    Chang Yan; Zhang Shi-Bin; Wang Hai-Chun; Yan Li-Li; Han Gui-Hua; Sheng Zhi-Wei; Huang Yuan-Yuan; Suo Wang; Xiong Jin-Xin; Zhang Wen-Bo

    2016-01-01

    A protocol for quantum private comparison of equality (QPCE) is proposed based on five-particle cluster state with the help of a semi-honest third party (TP). In our protocol, TP is allowed to misbehave on its own but can not conspire with either of two parties. Compared with most two-user QPCE protocols, our protocol not only can compare two groups of private information (each group has two users) in one execution, but also compare just two private information. Compared with the multi-user QPCE protocol proposed, our protocol is safer with more reasonable assumptions of TP. The qubit efficiency is computed and analyzed. Our protocol can also be generalized to the case of 2N participants with one TP. The 2N-participant protocol can compare two groups (each group has N private information) in one execution or just N private information. (paper)

  11. Acidity in DMSO from the embedded cluster integral equation quantum solvation model.

    Science.gov (United States)

    Heil, Jochen; Tomazic, Daniel; Egbers, Simon; Kast, Stefan M

    2014-04-01

    The embedded cluster reference interaction site model (EC-RISM) is applied to the prediction of acidity constants of organic molecules in dimethyl sulfoxide (DMSO) solution. EC-RISM is based on a self-consistent treatment of the solute's electronic structure and the solvent's structure by coupling quantum-chemical calculations with three-dimensional (3D) RISM integral equation theory. We compare available DMSO force fields with reference calculations obtained using the polarizable continuum model (PCM). The results are evaluated statistically using two different approaches to eliminating the proton contribution: a linear regression model and an analysis of pK(a) shifts for compound pairs. Suitable levels of theory for the integral equation methodology are benchmarked. The results are further analyzed and illustrated by visualizing solvent site distribution functions and comparing them with an aqueous environment.

  12. Pronounced cluster-size effects: gas-phase reactivity of bare vanadium cluster cations V(n)+ (n = 1-7) toward methanol.

    Science.gov (United States)

    Feyel, Sandra; Schröder, Detlef; Schwarz, Helmut

    2009-05-14

    Mass spectrometric experiments are used to examine the size-dependent interactions of bare vanadium cluster cations V(n)(+) (n = 1-7) with methanol. The reactivity patterns exhibit enormous size effects throughout the range of clusters investigated. For example, dehydrogenation of methanol to produce V(n)OC(+) is only brought about by clusters with n > or = 3. Atomic vanadium cation V(+) also is reactive, but instead of dehydrogenation of the alcohol, expulsions of either methane or a methyl radical take place. In marked contrast, the reaction efficiency of the dinuclear cluster V(2)(+) is extremely low. For the cluster cations V(n)(+) (n = 3-7), complete and efficient dehydrogenation of methanol to produce V(n)OC(+) and two hydrogen molecules prevails. DFT calculations shed light on the mechanism of the dehydrogenation of methanol by the smallest reactive cluster cation V(3)(+) and propose the occurrence of chemisorption concomitant with C-O bond cleavage rather than adsorption of an intact carbon monoxide molecule by the cluster.

  13. Effects of incident cluster size, substrate temperature, and incident energy on bombardment of Ni clusters onto Cu (0 0 1) surface studied using molecular dynamics simulation

    International Nuclear Information System (INIS)

    Lin, Shiang-Jiun; Wu, Cheng-Da; Fang, Te-Hua; Chen, Guan-Hung

    2012-01-01

    The bombardment process of a Ni cluster onto a Cu (0 0 1) surface is studied using molecular dynamics (MD) simulations based on the tight-binding second-moment approximation (TB-SMA) many-body potential. The effects of incident cluster size, substrate temperature, and incident energy are evaluated in terms of molecular trajectories, kinetic energy, stress, self-diffusion coefficient, and sputtering yield. The simulation results clearly show that the penetration depth and Cu surface damage increase with increasing incident cluster size for a given incident energy per atom. The self-diffusion coefficient and the penetration depth of a cluster significantly increase with increasing substrate temperature. An incident cluster can be scattered into molecules or atoms that become embedded in the surface after incidence. When the incident energy is increased, the number of volcano-like defects and the penetration depth increase. A high sputtering yield can be obtained by increasing the incident energy at high temperature. The sputtering yield significantly increases with cluster size when the incident energy is above 5 eV/atom.

  14. PREDICTED SIZES OF PRESSURE-SUPPORTED HI CLOUDS IN THE OUTSKIRTS OF THE VIRGO CLUSTER

    Energy Technology Data Exchange (ETDEWEB)

    Burkhart, Blakesley; Loeb, Abraham [Harvard-Smithsonian Center for Astrophysics, 60 Garden St. Cambridge, MA (United States)

    2016-06-10

    Using data from the ALFALFA AGES Arecibo HI survey of galaxies and the Virgo cluster X-ray pressure profiles from XMM-Newton , we investigate the possibility that starless dark HI clumps, also known as “dark galaxies,” are supported by external pressure in the surrounding intercluster medium. We find that the starless HI clump masses, velocity dispersions, and positions allow these clumps to be in pressure equilibrium with the X-ray gas near the virial radius of the Virgo cluster. We predict the sizes of these clumps to range from 1 to 10 kpc, in agreement with the range of sizes found for spatially resolved HI starless clumps outside of Virgo. Based on the predicted HI surface density of the Virgo sources, as well as a sample of other similar resolved ALFALFA HI dark clumps with follow-up optical/radio observations, we predict that most of the HI dark clumps are on the cusp of forming stars. These HI sources therefore mark the transition between starless HI clouds and dwarf galaxies with stars.

  15. Self-consistent phonons revisited. I. The role of thermal versus quantum fluctuations on structural transitions in large Lennard-Jones clusters.

    Science.gov (United States)

    Georgescu, Ionuţ; Mandelshtam, Vladimir A

    2012-10-14

    The theory of self-consistent phonons (SCP) was originally developed to address the anharmonic effects in condensed matter systems. The method seeks a harmonic, temperature-dependent Hamiltonian that provides the "best fit" for the physical Hamiltonian, the "best fit" being defined as the one that optimizes the Helmholtz free energy at a fixed temperature. The present developments provide a scalable O(N) unified framework that accounts for anharmonic effects in a many-body system, when it is probed by either thermal (ℏ → 0) or quantum fluctuations (T → 0). In these important limits, the solution of the nonlinear SCP equations can be reached in a manner that requires only the multiplication of 3N × 3N matrices, with no need of diagonalization. For short range potentials, such as Lennard-Jones, the Hessian, and other related matrices are highly sparse, so that the scaling of the matrix multiplications can be reduced from O(N(3)) to ~O(N). We investigate the role of quantum effects by continuously varying the de-Boer quantum delocalization parameter Λ and report the N-Λ (T = 0), and also the classical N-T (Λ = 0) phase diagrams for sizes up to N ~ 10(4). Our results demonstrate that the harmonic approximation becomes inadequate already for such weakly quantum systems as neon clusters, or for classical systems much below the melting temperatures.

  16. Does the Finite Size of Electrons Affect Quantum Noise in Electronic Devices?

    International Nuclear Information System (INIS)

    Colomés, E; Marian, D; Oriols, X

    2015-01-01

    Quantum transport is commonly studied with the use of quasi-particle infinite- extended states. This leads to a powerful formalism, the scattering-states theory, able to capture in compact formulas quantities of interest, such as average current, noise, etc.. However, when investigating the spatial size-dependence of quasi-particle wave packets in quantum noise with exchange and tunneling, unexpected new terms appear in the quantum noise expression. For this purpose, the two particle transmission and reflection probabilities for two initial one-particle wave packets (with opposite central momentums) spatially localized at each side of a potential barrier are studied. After the interaction, each wave packet splits into a transmitted and a reflected component. It can be shown that the probability of detecting two (identically injected) electrons at the same side of the barrier is different from zero in very common (single or double barrier) scenarios. This originates an increase of quantum noise which cannot be obtained through the scattering states formalism. (paper)

  17. Critical sizes and critical characteristics of nanoclusters, nanostructures and nanomaterials

    International Nuclear Information System (INIS)

    Suzdalev, I.P.

    2005-01-01

    Full text: Critical sizes and characteristics of nanoclusters and nanostructures are introduced as the parameters of nanosystems and nanomaterials. The next critical characteristics are considered: atomic and electronic 'magic number', critical size of cluster nucleation, critical size of melting-freezing of cluster, critical size of quantum (laser) radiation, critical sizes for the single electron conductivity, critical energy and magnetic field for the magnetic tunneling, critical cluster sizes for the giant magnetic resistance, critical size of the first order magnetic phase transition. The critical characteristics are estimated by thermodynamic approaches, by Moessbauer spectroscopy, AFM, heat capacity, SQUID magnetometry and other technique, The influence of cluster-cluster interactions, cluster-matrix interactions and cluster defects on cluster atomic dynamics, cluster melting, cluster critical sizes, Curie or Neel points and the character of magnetic phase transitions were investigated. The applications of critical size and critical characteristic parameters for the nanomaterial characterization are considered

  18. Elimination of Bimodal Size in InAs/GaAs Quantum Dots for Preparation of 1.3-μm Quantum Dot Lasers.

    Science.gov (United States)

    Su, Xiang-Bin; Ding, Ying; Ma, Ben; Zhang, Ke-Lu; Chen, Ze-Sheng; Li, Jing-Lun; Cui, Xiao-Ran; Xu, Ying-Qiang; Ni, Hai-Qiao; Niu, Zhi-Chuan

    2018-02-21

    The device characteristics of semiconductor quantum dot lasers have been improved with progress in active layer structures. Self-assembly formed InAs quantum dots grown on GaAs had been intensively promoted in order to achieve quantum dot lasers with superior device performances. In the process of growing high-density InAs/GaAs quantum dots, bimodal size occurs due to large mismatch and other factors. The bimodal size in the InAs/GaAs quantum dot system is eliminated by the method of high-temperature annealing and optimized the in situ annealing temperature. The annealing temperature is taken as the key optimization parameters, and the optimal annealing temperature of 680 °C was obtained. In this process, quantum dot growth temperature, InAs deposition, and arsenic (As) pressure are optimized to improve quantum dot quality and emission wavelength. A 1.3-μm high-performance F-P quantum dot laser with a threshold current density of 110 A/cm 2 was demonstrated.

  19. Size-dependent energy levels of InSb quantum dots measured by scanning tunneling spectroscopy.

    Science.gov (United States)

    Wang, Tuo; Vaxenburg, Roman; Liu, Wenyong; Rupich, Sara M; Lifshitz, Efrat; Efros, Alexander L; Talapin, Dmitri V; Sibener, S J

    2015-01-27

    The electronic structure of single InSb quantum dots (QDs) with diameters between 3 and 7 nm was investigated using atomic force microscopy (AFM) and scanning tunneling spectroscopy (STS). In this size regime, InSb QDs show strong quantum confinement effects which lead to discrete energy levels on both valence and conduction band states. Decrease of the QD size increases the measured band gap and the spacing between energy levels. Multiplets of equally spaced resonance peaks are observed in the tunneling spectra. There, multiplets originate from degeneracy lifting induced by QD charging. The tunneling spectra of InSb QDs are qualitatively different from those observed in the STS of other III-V materials, for example, InAs QDs, with similar band gap energy. Theoretical calculations suggest the electron tunneling occurs through the states connected with L-valley of InSb QDs rather than through states of the Γ-valley. This observation calls for better understanding of the role of indirect valleys in strongly quantum-confined III-V nanomaterials.

  20. One- and two-particle correlation functions in the dynamical quantum cluster approach

    International Nuclear Information System (INIS)

    Hochkeppel, Stephan

    2008-01-01

    This thesis is dedicated to a theoretical study of the 1-band Hubbard model in the strong coupling limit. The investigation is based on the Dynamical Cluster Approximation (DCA) which systematically restores non-local corrections to the Dynamical Mean Field approximation (DMFA). The DCA is formulated in momentum space and is characterised by a patching of the Brillouin zone where momentum conservation is only recovered between two patches. The approximation works well if k-space correlation functions show a weak momentum dependence. In order to study the temperature and doping dependence of the spin- and charge excitation spectra, we explicitly extend the Dynamical Cluster Approximation to two-particle response functions. The full irreducible two-particle vertex with three momenta and frequencies is approximated by an effective vertex dependent on the momentum and frequency of the spin and/or charge excitations. The effective vertex is calculated by using the Quantum Monte Carlo method on the finite cluster whereas the analytical continuation of dynamical quantities is performed by a stochastic version of the maximum entropy method. A comparison with high temperature auxiliary field quantum Monte Carlo data serves as a benchmark for our approach to two-particle correlation functions. Our method can reproduce basic characteristics of the spin- and charge excitation spectrum. Near and beyond optimal doping, our results provide a consistent overall picture of the interplay between charge, spin and single-particle excitations: a collective spin mode emerges at optimal doping and sufficiently low temperatures in the spin response spectrum and exhibits the energy scale of the magnetic exchange interaction J. Simultaneously, the low energy single-particle excitations are characterised by a coherent quasiparticle with bandwidth J. The origin of the quasiparticle can be quite well understood in a picture of a more or less antiferromagnetic ordered background in which holes

  1. Polar Mixing Optical Phonon Spectra in Wurtzite GaN Cylindrical Quantum Dots: Quantum Size and Dielectric Effects

    International Nuclear Information System (INIS)

    Zhang Li; Liao Jianshang

    2010-01-01

    The interface-optical-propagating (IO-PR) mixing phonon modes of a quasi-zero-dimensional (QoD) wurtzite cylindrical quantum dot (QD) structure are derived and studied by employing the macroscopic dielectric continuum model. The analytical phonon states of IO-PR mixing modes are given. It is found that there are two types of IO-PR mixing phonon modes, i.e. ρ-IO/z-PR mixing modes and the z-IO/ρ-PR mixing modes existing in QoD wurtzite QDs. And each IO-PR mixing modes also have symmetrical and antisymmetrical forms. Via a standard procedure of field quantization, the Froehlich Hamiltonians of electron-(IO-PR) mixing phonons interaction are obtained. Numerical calculations on a wurtzite GaN cylindrical QD are performed. The results reveal that both the radial-direction size and the axial-direction size as well as the dielectric matrix have great influence on the dispersive frequencies of the IO-PR mixing phonon modes. The limiting features of dispersive curves of these phonon modes are discussed in depth. The phonon modes 'reducing' behavior of wurtzite quantum confined systems has been observed obviously in the structures. Moreover, the degenerating behaviors of the IO-PR mixing phonon modes in wurtzite QoD QDs to the IO modes and PR modes in wurtzite Q2D QW and Q1D QWR systems are analyzed deeply from both of the viewpoints of physics and mathematics. (interdisciplinary physics and related areas of science and technology)

  2. Strong Quantum Size Effects in Pb(111) Thin Films Mediated by Anomalous Friedel Oscillations

    Science.gov (United States)

    Jia, Yu; Wu, Biao; Li, Chong; Einstein, T. L.; Weitering, H. H.; Zhang, Zhenyu

    2010-08-01

    Using first-principles calculations within density functional theory, we study Friedel oscillations (FOs) in the electron density at different metal surfaces and their influence on the lattice relaxation and stability of ultrathin metal films. We show that the FOs at the Pb(111) surface decay as 1/x with the distance x from the surface, different from the conventional 1/x2 power law at other metal surfaces. The underlying physical reason for this striking difference is tied to the strong nesting of the two different Fermi sheets along the Pb(111) direction. The interference of the strong FOs emanating from the two surfaces of a Pb(111) film, in turn, not only results in superoscillatory interlayer relaxations around the center of the film, but also determines its stability in the quantum regime. As a simple and generic picture, the present findings also explain why quantum size effects are exceptionally robust in Pb(111) films.

  3. Size-controlled synthesis of SnO{sub 2} quantum dots and their gas-sensing performance

    Energy Technology Data Exchange (ETDEWEB)

    Du, Jianping, E-mail: dujp518@163.com [College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Zhao, Ruihua [Shanxi Kunming Tobacco Limited Liability Company, Taiyuan 030012, Shanxi (China); Xie, Yajuan [College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Li, Jinping, E-mail: jpli211@hotmail.com [Research Institute of Special Chemicals, Taiyuan University of Technology, Shanxi, 030024 (China)

    2015-08-15

    Graphical abstract: The gas-sensing property of quantum dots is related to their sizes. SnO{sub 2} quantum dots (TQDs) were synthesized and the sizes were controlled by a simple strategy. The results show that controlling QDs size is efficient to detect low-concentration hazardous volatile compounds selectively. - Highlights: • SnO{sub 2} quantum dots with controllable size were synthesized by hydrothermal route. • The sizes of SnO{sub 2} quantum dots (TQDs) were controlled by a simple strategy. • The responses to volatile chemicals strongly depend on the size of quantum dots. • Small-size TQDs exhibit a good selectivity and response to triethylamine. • Controlling size is efficient to detect low-concentration toxic gases selectively. - Abstract: Tin dioxide quantum dots (TQDs) with controllable size were synthesized by changing the amount of alkaline reagent in the hydrothermal process. The gas-sensing properties were investigated by operating chemoresistor type sensor. The morphology and structure were characterized by X-ray diffraction, scanning/transmission electron microscopy, UV–vis and Raman spectrometry. The as-synthesized SnO{sub 2} shows the characteristics of quantum dots and the narrowest size distribution is about 2–3 nm. The gas-sensing results indicate that the responses are strongly dependent on the size of quantum dots. TQDs with different sizes exhibit different sensitivities and selectivities to volatile toxic chemicals such as aldehyde, acetone, methanol, ethanol and amine. Especially, when the sensors are exposed to 100 ppm triethylamine (TEA), the sensing response value of TQDs with small size is two times higher than that of the large-size TQDs. The maximum response values of TQDs to 1 ppm and 100 ppm TEA are 15 and 153, respectively. The response time is 1 s and the recovery time is 47 s upon exposure to 1 ppm TEA. The results suggest that it is an effective method by regulating the size of SnO{sub 2} quantum dots to detect low

  4. Size-controlled synthesis of SnO2 quantum dots and their gas-sensing performance

    International Nuclear Information System (INIS)

    Du, Jianping; Zhao, Ruihua; Xie, Yajuan; Li, Jinping

    2015-01-01

    Graphical abstract: The gas-sensing property of quantum dots is related to their sizes. SnO 2 quantum dots (TQDs) were synthesized and the sizes were controlled by a simple strategy. The results show that controlling QDs size is efficient to detect low-concentration hazardous volatile compounds selectively. - Highlights: • SnO 2 quantum dots with controllable size were synthesized by hydrothermal route. • The sizes of SnO 2 quantum dots (TQDs) were controlled by a simple strategy. • The responses to volatile chemicals strongly depend on the size of quantum dots. • Small-size TQDs exhibit a good selectivity and response to triethylamine. • Controlling size is efficient to detect low-concentration toxic gases selectively. - Abstract: Tin dioxide quantum dots (TQDs) with controllable size were synthesized by changing the amount of alkaline reagent in the hydrothermal process. The gas-sensing properties were investigated by operating chemoresistor type sensor. The morphology and structure were characterized by X-ray diffraction, scanning/transmission electron microscopy, UV–vis and Raman spectrometry. The as-synthesized SnO 2 shows the characteristics of quantum dots and the narrowest size distribution is about 2–3 nm. The gas-sensing results indicate that the responses are strongly dependent on the size of quantum dots. TQDs with different sizes exhibit different sensitivities and selectivities to volatile toxic chemicals such as aldehyde, acetone, methanol, ethanol and amine. Especially, when the sensors are exposed to 100 ppm triethylamine (TEA), the sensing response value of TQDs with small size is two times higher than that of the large-size TQDs. The maximum response values of TQDs to 1 ppm and 100 ppm TEA are 15 and 153, respectively. The response time is 1 s and the recovery time is 47 s upon exposure to 1 ppm TEA. The results suggest that it is an effective method by regulating the size of SnO 2 quantum dots to detect low-concentration hazardous

  5. Quantum size effects on the thermal and potential conductivities of ideal gases

    International Nuclear Information System (INIS)

    Ozturk, Z F; Sisman, A

    2009-01-01

    Thermal and potential conductivities of ideal Maxwellian, Fermi and Bose gases are derived by considering the small corrections due to the wave character of gas particles. Potential conductivity is regarded as conductivity due to any potential gradient like electrical, gravitational or chemical ones. A long rectangular channel is considered as a transport domain. The size of the domain in the transport direction is much longer than the mean free path of particles l while the sizes in transverse directions are shorter than l. On the other hand, all sizes of the domain are assumed to be larger than the thermal de Broglie wavelength of particles. Therefore, quantum size effects (QSE) are weak enough to be considered as small corrections on conventional terms. Corrections on thermal and potential conductivities are examined. It is seen that the size and shape of the transport domain become additional control parameters on both conductivities. Since the size dependencies of thermal and electrical conductivities are different, the Lorenz number becomes size and shape dependent and deviations from the Wiedemann-Franz law may be expected in nanoscale due to QSE. Variations of the corrections with chemical potential are analysed.

  6. Controlling atomistic processes on Pb films via quantum size effects and lattice rotation

    Energy Technology Data Exchange (ETDEWEB)

    Binz, Steven [Iowa State Univ., Ames, IA (United States)

    2012-01-01

    The two main techniques used to record the data in this dissertation were Spot Profile Analysis - Low Energy Electron Diffraction (SPA-LEED) and Scanning Tunneling Microscopy (STM). A specific data analysis technique for LEED data called G(S) curves is described in depth. G(S) curves can provide a great deal of structural information about the surface; including step heights, island size, and island separation. The effects of quantum size effects (QSE) on the diffusion and critical island sizes of Pb and In on Pb films are reported. Pb depositions on the 2D In phases {radical}3 and {radical}31 to see how the phases affect the Pb growth and its strong QSE are reported.

  7. Size and diluted magnetic properties of diamond shaped graphene quantum dots: Monte Carlo study

    Science.gov (United States)

    Masrour, R.; Jabar, A.

    2018-05-01

    The magnetic properties of diamond shaped graphene quantum dots have been investigated by varying their sizes with the Monte Carlo simulation. The magnetizations and magnetic susceptibilities have been studied with dilutions x (magnetic atom), several sizes L (carbon atom) and exchange interaction J between the magnetic atoms. The all magnetic susceptibilities have been situated at the transitions temperatures of each parameters. The obtained values increase when increases the values of x, L and J. The effect of exchanges interactions and crystal field on the magnetization has been discussed. The magnetic hysteresis cycles for several dilutions x, sizes L, exchange interactions J and temperatures T. The magnetic coercive increases with increasing the exchange interactions and decreases when the temperatures values increasing.

  8. Ionic cluster size distributions of swollen nafion/sulfated beta-cyclodextrin membranes characterized by nuclear magnetic resonance cryoporometry.

    Science.gov (United States)

    Jeon, Jae-Deok; Kwak, Seung-Yeop

    2007-08-16

    Nafion/sb-CD membranes were prepared by mixing 5 wt% Nafion solution with H+-form sulfated beta-cyclodextrin (sb-CD), and their water uptakes, ion exchange capacities (IECs), and ionic cluster size distributions were measured. Gravimetric and thermogravimetric measurements showed that the water uptake of the membranes increased with increases in their sb-CD content. The IECs of the membrane were measured with acid-base titration and found to increase with increases in the sb-CD content, reaching 0.96 mequiv/g for NC5 ("NCx" denotes a Nafion/sb-CD composite membrane containing x wt% of sb-CD). The cluster-correlation peaks and ionic cluster size distributions of the water-swollen membranes were determined using small-angle X-ray scattering (SAXS) and 1H nuclear magnetic resonance (NMR) cryoporometry, respectively. The SAXS experiments confirmed that increases in the sb-CD content of the membranes shifted the maximum SAXS peaks to lower angles, indicating an increase in the cluster correlation peak. NMR cryoporometry is based on the theory of the melting point depression, Delta Tm, of a liquid confined within a pore, which is dependent on the pore diameter. The melting point depression was determined by analyzing the variation of the NMR signal intensity with temperature. Our analysis of the intensity-temperature (IT) curves showed that the ionic cluster size distribution gradually became broader with increases in the membrane sb-CD content due to the increased water content, indicating an increase in the ionic cluster size. This result indicates that the presence of sb-CD with its many sulfonic acid sites in the Nafion membranes results in increases in the ionic cluster size as well as in the water uptake and the IEC. We conclude that NMR cryoporometry provides a method for determining the ionic cluster size on the nanometer scale in an aqueous environment, which cannot be obtained using other methods.

  9. Scale size and life time of energy conversion regions observed by Cluster in the plasma sheet

    Directory of Open Access Journals (Sweden)

    M. Hamrin

    2009-11-01

    Full Text Available In this article, and in a companion paper by Hamrin et al. (2009 [Occurrence and location of concentrated load and generator regions observed by Cluster in the plasma sheet], we investigate localized energy conversion regions (ECRs in Earth's plasma sheet. From more than 80 Cluster plasma sheet crossings (660 h data at the altitude of about 15–20 RE in the summer and fall of 2001, we have identified 116 Concentrated Load Regions (CLRs and 35 Concentrated Generator Regions (CGRs. By examining variations in the power density, E·J, where E is the electric field and J is the current density obtained by Cluster, we have estimated typical values of the scale size and life time of the CLRs and the CGRs. We find that a majority of the observed ECRs are rather stationary in space, but varying in time. Assuming that the ECRs are cylindrically shaped and equal in size, we conclude that the typical scale size of the ECRs is 2 RE≲ΔSECR≲5 RE. The ECRs hence occupy a significant portion of the mid altitude plasma sheet. Moreover, the CLRs appear to be somewhat larger than the CGRs. The life time of the ECRs are of the order of 1–10 min, consistent with the large scale magnetotail MHD simulations of Birn and Hesse (2005. The life time of the CGRs is somewhat shorter than for the CLRs. On time scales of 1–10 min, we believe that ECRs rise and vanish in significant regions of the plasma sheet, possibly oscillating between load and generator character. It is probable that at least some of the observed ECRs oscillate energy back and forth in the plasma sheet instead of channeling it to the ionosphere.

  10. On the size and temperature dependence of the energy gap in cadmium-selenide quantum dots embedded in fluorophosphate glasses

    Energy Technology Data Exchange (ETDEWEB)

    Lipatova, Zh. O., E-mail: zluka-yo@mail.ru; Kolobkova, E. V.; Babkina, A. N.; Nikonorov, N. V. [ITMO University (Russian Federation)

    2017-03-15

    The temperature and size dependences of the energy gap in CdSe quantum dots with diameters of 2.4, 4.0, and 5.2 nm embedded in fluorophosphate glasses are investigated. It is shown that the temperature coefficient of the band gap dE{sub g}/dT in the quantum dots differs from the bulk value and depends strictly on the dot size. It is found that, furthermore, the energy of each transition in these quantum dots is characterized by an individual temperature coefficient dE/dT.

  11. Comparing cluster-level dynamic treatment regimens using sequential, multiple assignment, randomized trials: Regression estimation and sample size considerations.

    Science.gov (United States)

    NeCamp, Timothy; Kilbourne, Amy; Almirall, Daniel

    2017-08-01

    Cluster-level dynamic treatment regimens can be used to guide sequential treatment decision-making at the cluster level in order to improve outcomes at the individual or patient-level. In a cluster-level dynamic treatment regimen, the treatment is potentially adapted and re-adapted over time based on changes in the cluster that could be impacted by prior intervention, including aggregate measures of the individuals or patients that compose it. Cluster-randomized sequential multiple assignment randomized trials can be used to answer multiple open questions preventing scientists from developing high-quality cluster-level dynamic treatment regimens. In a cluster-randomized sequential multiple assignment randomized trial, sequential randomizations occur at the cluster level and outcomes are observed at the individual level. This manuscript makes two contributions to the design and analysis of cluster-randomized sequential multiple assignment randomized trials. First, a weighted least squares regression approach is proposed for comparing the mean of a patient-level outcome between the cluster-level dynamic treatment regimens embedded in a sequential multiple assignment randomized trial. The regression approach facilitates the use of baseline covariates which is often critical in the analysis of cluster-level trials. Second, sample size calculators are derived for two common cluster-randomized sequential multiple assignment randomized trial designs for use when the primary aim is a between-dynamic treatment regimen comparison of the mean of a continuous patient-level outcome. The methods are motivated by the Adaptive Implementation of Effective Programs Trial which is, to our knowledge, the first-ever cluster-randomized sequential multiple assignment randomized trial in psychiatry.

  12. Quantum size effects on spin-tunneling time in a magnetic resonant tunneling diode

    OpenAIRE

    Saffarzadeh, Alireza; Daqiq, Reza

    2009-01-01

    We study theoretically the quantum size effects of a magnetic resonant tunneling diode (RTD) with a (Zn,Mn)Se dilute magnetic semiconductor layer on the spin-tunneling time and the spin polarization of the electrons. The results show that the spin-tunneling times may oscillate and a great difference between the tunneling time of the electrons with opposite spin directions can be obtained depending on the system parameters. We also study the effect of structural asymmetry which is related to t...

  13. Study of CP(N-1) theta-vacua by cluster simulation of SU(N) quantum spin ladders.

    Science.gov (United States)

    Beard, B B; Pepe, M; Riederer, S; Wiese, U-J

    2005-01-14

    D-theory provides an alternative lattice regularization of the 2D CP(N-1) quantum field theory in which continuous classical fields emerge from the dimensional reduction of discrete SU(N) quantum spins. Spin ladders consisting of n transversely coupled spin chains lead to a CP(N-1) model with a vacuum angle theta=npi. In D-theory no sign problem arises and an efficient cluster algorithm is used to investigate theta-vacuum effects. At theta=pi there is a first order phase transition with spontaneous breaking of charge conjugation symmetry for CP(N-1) models with N>2.

  14. Size-dependent optical properties of colloidal PbS quantum dots.

    Science.gov (United States)

    Moreels, Iwan; Lambert, Karel; Smeets, Dries; De Muynck, David; Nollet, Tom; Martins, José C; Vanhaecke, Frank; Vantomme, André; Delerue, Christophe; Allan, Guy; Hens, Zeger

    2009-10-27

    We quantitatively investigate the size-dependent optical properties of colloidal PbS nanocrystals or quantum dots (Qdots), by combining the Qdot absorbance spectra with detailed elemental analysis of the Qdot suspensions. At high energies, the molar extinction coefficient epsilon increases with the Qdot volume d(3) and agrees with theoretical calculations using the Maxwell-Garnett effective medium theory and bulk values for the Qdot dielectric function. This demonstrates that quantum confinement has no influence on epsilon in this spectral range, and it provides an accurate method to calculate the Qdot concentration. Around the band gap, epsilon only increases with d(1.3), and values are comparable to the epsilon of PbSe Qdots. The data are related to the oscillator strength f(if) of the band gap transition and results agree well with theoretical tight-binding calculations, predicting a linear dependence of f(if) on d. For both PbS and PbSe Qdots, the exciton lifetime tau is calculated from f(if). We find values ranging between 1 and 3 mus, in agreement with experimental literature data from time-resolved luminescence spectroscopy. Our results provide a thorough general framework to calculate and understand the optical properties of suspended colloidal quantum dots. Most importantly, it highlights the significance of the local field factor in these systems.

  15. Size dependence of upconversion photoluminescence in MPA capped CdTe quantum dots: Existence of upconversion bright point

    Energy Technology Data Exchange (ETDEWEB)

    Ananthakumar, S. [Crystal Growth Centre, Anna University, Chennai 600025 (India); Jayabalan, J., E-mail: jjaya@rrcat.gov.in [Laser Physics Applications Section, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India); Singh, Asha; Khan, Salahuddin [Laser Physics Applications Section, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India); Babu, S. Moorthy [Crystal Growth Centre, Anna University, Chennai 600025 (India); Chari, Rama [Laser Physics Applications Section, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India)

    2016-01-15

    The photoluminescence (PL) from semiconductor quantum dots can show a “PL bright point”, that is the PL from as prepared quantum dots is maximum at a particular size. In this work we show that, for CdTe quantum dots, upconversion photoluminescence (UCPL) originating from nonlinear absorption shows a similar “UCPL bright point”. The PL and UCPL bright points occur at nearly the same size. The existence of a UCPL bright point has important implications for upconversion microscopy applications. - Highlights: • The size dependence of the upconversion photoluminescence (UCPL) spectrum of CdTe quantum dots has been reported. • We show that the UCPL from the CdTe quantum dots is highest at a particular size. • Thus the occurrence of a 'UCPL bright point' in CdTe quantum dots has been demonstrated. • It has been shown that the UCPL bright point occurs at nearly the same size as a normal bright point.

  16. Collaborative Simulation Grid: Multiscale Quantum-Mechanical/Classical Atomistic Simulations on Distributed PC Clusters in the US and Japan

    Science.gov (United States)

    Kikuchi, Hideaki; Kalia, Rajiv; Nakano, Aiichiro; Vashishta, Priya; Iyetomi, Hiroshi; Ogata, Shuji; Kouno, Takahisa; Shimojo, Fuyuki; Tsuruta, Kanji; Saini, Subhash; hide

    2002-01-01

    A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation backed on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less scalable computations are performed only where they are needed. The multiscale MD/QM simulation code has been Grid-enabled using i) a modular, additive hybridization scheme, ii) multiple QM clustering, and iii) computation/communication overlapping. The Gridified MD/QM simulation code has been used to study environmental effects of water molecules on fracture in silicon. A preliminary run of the code has achieved a parallel efficiency of 94% on 25 PCs distributed over 3 PC clusters in the US and Japan, and a larger test involving 154 processors on 5 distributed PC clusters is in progress.

  17. Atomic interaction with quantum fluid clusters: cross-jet deflection of 3He- and 4He-clusters

    International Nuclear Information System (INIS)

    Gspann, J.; Vollmar, H.

    1977-01-01

    The authors have studied earlier the velocity dependence of the total scattering of Cs atomic beams by 4 He-cluster beams, in comparison with corresponding experiments with N 2 - and Ne-cluster beams. Only with the 4 He-cluster beams a deficiency in the effective total scattering compared to the expected behaviour has been observed which was largest near 200 m/s of relative velocity. However, it is difficult to estimate, and therefore still a matter of investigation, to which extent this effect could be attributed to the presence of a small amount of uncondensed helium atoms in the cluster beam. In this paper a first account is given on an experimental study of the drag coefficients in free molecular flow of helium clusters of either isotope. The drag coefficients describe the respective efficiencies of linear momentum transfer onto the clusters and are found to be appreciably lower for helium than for nitrogen clusters which is ascribed to the fluidity of the helium clusters. (Auth.)

  18. Infrared spectroscopic studies on the cluster size dependence of charge carrier structure in nitrous oxide cluster anions

    International Nuclear Information System (INIS)

    Thompson, Michael C.; Weber, J. Mathias

    2016-01-01

    We report infrared photodissociation spectra of nitrous oxide cluster anions of the form (N 2 O) n O − (n = 1–12) and (N 2 O) n − (n = 7–15) in the region 800–1600 cm −1 . The charge carriers in these ions are NNO 2 − and O − for (N 2 O) n O − clusters with a solvation induced core ion switch, and N 2 O − for (N 2 O) n − clusters. The N–N and N–O stretching vibrations of N 2 O − (solvated by N 2 O) are reported for the first time, and they are found at (1595 ± 3) cm −1 and (894 ± 5) cm −1 , respectively. We interpret our infrared spectra by comparison with the existing photoelectron spectroscopy data and with computational data in the framework of density functional theory.

  19. Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities.

    Science.gov (United States)

    Holguín-Gallego, Fernando José; Chávez-Calvillo, Rodrigo; García-Revilla, Marco; Francisco, Evelio; Pendás, Ángel Martín; Rocha-Rinza, Tomás

    2016-07-15

    The electronic energy partition established by the Interacting Quantum Atoms (IQA) approach is an important method of wavefunction analyses which has yielded valuable insights about different phenomena in physical chemistry. Most of the IQA applications have relied upon approximations, which do not include either dynamical correlation (DC) such as Hartree-Fock (HF) or external DC like CASSCF theory. Recently, DC was included in the IQA method by means of HF/Coupled-Cluster (CC) transition densities (Chávez-Calvillo et al., Comput. Theory Chem. 2015, 1053, 90). Despite the potential utility of this approach, it has a few drawbacks, for example, it is not consistent with the calculation of CC properties different from the total electronic energy. To improve this situation, we have implemented the IQA energy partition based on CC Lagrangian one- and two-electron orbital density matrices. The development presented in this article is tested and illustrated with the H2 , LiH, H2 O, H2 S, N2 , and CO molecules for which the IQA results obtained under the consideration of (i) the CC Lagrangian, (ii) HF/CC transition densities, and (iii) HF are critically analyzed and compared. Additionally, the effect of the DC in the different components of the electronic energy in the formation of the T-shaped (H2 )2 van der Waals cluster and the bimolecular nucleophilic substitution between F(-) and CH3 F is examined. We anticipate that the approach put forward in this article will provide new understandings on subjects in physical chemistry wherein DC plays a crucial role like molecular interactions along with chemical bonding and reactivity. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  20. Entanglement of a two-atom system driven by the quantum vacuum in arbitrary cavity size

    Energy Technology Data Exchange (ETDEWEB)

    Flores-Hidalgo, G., E-mail: gfloreshidalgo@unifei.edu.br [Instituto de Física e Química, Universidade Federal de Itajubá, 37500-903, Itajubá, MG (Brazil); Rojas, M., E-mail: moises.leyva@dfi.ufla.br [Departamento de Física, Universidade Federal de Lavras, CP 3037, 37200-000, Lavras, MG (Brazil); Rojas, Onofre, E-mail: ors@dfi.ufla.br [Departamento de Física, Universidade Federal de Lavras, CP 3037, 37200-000, Lavras, MG (Brazil)

    2017-05-10

    We study the entanglement dynamics of two distinguishable atoms confined into a cavity and interacting with a quantum vacuum field. As a simplified model for this system, we consider two harmonic oscillators linearly coupled to a massless scalar field which are inside a spherical cavity of radius R. Through the concurrence, the entanglement dynamics for the two-atom system is discussed for a range of initial states composed of a superposition of atomic states. Our results reveal how the entanglement of the two atoms behaves through the time evolution, in a precise way, for arbitrary cavity size and for arbitrary coupling constant. All our computations are analytical and only the final step is numerical. - Highlights: • Entanglement time evolution in arbitrary cavity size is considered. • In free space concurrence approaches a fixed value at large time. • For finite cavity, concurrence behaves almost as a periodic function of time.

  1. Towards Cluster-Assembled Materials of True Monodispersity in Size and Chemical Environment: Synthesis, Dynamics and Activity

    Science.gov (United States)

    2016-10-27

    thermodynamic and kinetic cluster size control on periodically wet - table surfaces, new questions came up concerning the link between diffusivity and...from ring-hollow (H,F) to ring-bridge (B). Left: STM annealing series (50×50 nm2), Moiré cell scheme and cluster position evaluation. Pd clus- ters...growth at T>700 K. Below: Measured and theoretically simulated (insets) STM images of various stages in the dehydrogenation process upon annealing

  2. Quantum Private Comparison of Equality Based on Five-Particle Cluster State

    Science.gov (United States)

    Chang, Yan; Zhang, Wen-Bo; Zhang, Shi-Bin; Wang, Hai-Chun; Yan, Li-Li; Han, Gui-Hua; Sheng, Zhi-Wei; Huang, Yuan-Yuan; Suo, Wang; Xiong, Jin-Xin

    2016-12-01

    A protocol for quantum private comparison of equality (QPCE) is proposed based on five-particle cluster state with the help of a semi-honest third party (TP). In our protocol, TP is allowed to misbehave on its own but can not conspire with either of two parties. Compared with most two-user QPCE protocols, our protocol not only can compare two groups of private information (each group has two users) in one execution, but also compare just two private information. Compared with the multi-user QPCE protocol proposed, our protocol is safer with more reasonable assumptions of TP. The qubit efficiency is computed and analyzed. Our protocol can also be generalized to the case of 2N participants with one TP. The 2N-participant protocol can compare two groups (each group has N private information) in one execution or just N private information. Supported by NSFC under Grant Nos. 61402058, 61572086, the Fund for Middle and Young Academic Leaders of CUIT under Grant No. J201511, the Science and Technology Support Project of Sichuan Province of China under Grant No. 2013GZX0137, the Fund for Young Persons Project of Sichuan Province of China under Grant No. 12ZB017, and the Foundation of Cyberspace Security Key Laboratory of Sichuan Higher Education Institutions under Grant No. szjj2014-074

  3. Two-surface Monte Carlo with basin hopping: quantum mechanical trajectory and multiple stationary points of water cluster.

    Science.gov (United States)

    Bandyopadhyay, Pradipta

    2008-04-07

    The efficiency of the two-surface monte carlo (TSMC) method depends on the closeness of the actual potential and the biasing potential used to propagate the system of interest. In this work, it is shown that by combining the basin hopping method with TSMC, the efficiency of the method can be increased by several folds. TSMC with basin hopping is used to generate quantum mechanical trajectory and large number of stationary points of water clusters.

  4. Size-dependent oscillator strength and quantum efficiency of CdSe quantum dots controlled via the local density of states

    DEFF Research Database (Denmark)

    Leistikow, M.D.; Johansen, Jeppe; Kettelarij, A.J.

    2009-01-01

    We study experimentally time-resolved emission of colloidal CdSe quantum dots in an environment with a controlled local density of states LDOS. The decay rate is measured versus frequency and as a function of distance to a mirror. We observe a linear relation between the decay rate and the LDOS, ...... with the measured radiative rates. Our results are relevant for applications of CdSe quantum dots in spontaneous emission control and cavity quantum electrodynamics.......We study experimentally time-resolved emission of colloidal CdSe quantum dots in an environment with a controlled local density of states LDOS. The decay rate is measured versus frequency and as a function of distance to a mirror. We observe a linear relation between the decay rate and the LDOS......, allowing us to determine the size-dependent quantum efficiency and oscillator strength. We find that the quantum efficiency decreases with increasing emission energy mostly due to an increase in nonradiative decay. We manage to obtain the oscillator strength of the important class of CdSe quantum dots...

  5. Size exclusion chromatography for semipreparative scale separation of Au38(SR)24 and Au40(SR)24 and larger clusters.

    Science.gov (United States)

    Knoppe, Stefan; Boudon, Julien; Dolamic, Igor; Dass, Amala; Bürgi, Thomas

    2011-07-01

    Size exclusion chromatography (SEC) on a semipreparative scale (10 mg and more) was used to size-select ultrasmall gold nanoclusters (<2 nm) from polydisperse mixtures. In particular, the ubiquitous byproducts of the etching process toward Au(38)(SR)(24) (SR, thiolate) clusters were separated and gained in high monodispersity (based on mass spectrometry). The isolated fractions were characterized by UV-vis spectroscopy, MALDI mass spectrometry, HPLC, and electron microscopy. Most notably, the separation of Au(38)(SR)(24) and Au(40)(SR)(24) clusters is demonstrated.

  6. Size-selected methyl lactate clusters: fragmentation and spectroscopic fingerprints of chiral recognition

    Czech Academy of Sciences Publication Activity Database

    Fárník, Michal; Weimann, M.; Steinbach, Ch.; Buck, U.; Borho, N.; Adler, T. B.; Suhm, M. A.

    2006-01-01

    Roč. 8, č. 10 (2006), s. 1148-1158 ISSN 1463-9076 Grant - others:Deutsche Forschungsgemeinschaft(DE) SFB 357; Deutsche Forschungsgemeinschaft(DE) GRK 782 Institutional research plan: CEZ:AV0Z40400503 Keywords : electron-bombardment fragmentation * methanol clusters * methanol clusters * water clusters Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.892, year: 2006

  7. Size dependent photoluminescence property of hydrothermally synthesized crystalline carbon quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Sarkar, S.; Banerjee, D.; Ghorai, U.K.; Das, N.S. [School of Material Science and Nanotechnology Jadavpur University, Kolkata 700032 (India); Chattopadhyay, K.K., E-mail: kalyan_chattopadhyay@yahoo.com [School of Material Science and Nanotechnology Jadavpur University, Kolkata 700032 (India); Thin Film and NanoScience Laboratory, Department of Physics, Jadavpur University, Kolkata 700032 (India)

    2016-10-15

    In this work, simple hydrothermal synthesis of water soluble Carbon quantum dots (CQDs) of different sizes has been reported. The effect of synthesis temperature and synthesis time on the particle size has also been shown. The structures of all the as-prepared samples were studied by field emission scanning electron microscope and high resolution transmission electron microscope. Fourier transformed infrared spectrophotometer analyzes the different bonding present in the sample whereas Raman spectrophotometer quantifies the hybridization state of the prepared samples. UV–vis spectrophotometer gives the variation of absorbance of all the samples with wavelength. Dynamic light scattering study shows the variation of particle size with deposition condition and corresponding zeta potential gives the idea about the stability of the CQD solutions. The photoluminescence (PL) properties of the as prepared CQDs were also studied in detail. It is noticed that with the increase of excitation wavelength, the PL emissions for the different samples were red shifted. The results have been explained in terms of the excitation dependent emission, variations in size of the CQD and presence of different functional groups on the surface of CQDs.

  8. Size dependent photoluminescence property of hydrothermally synthesized crystalline carbon quantum dots

    International Nuclear Information System (INIS)

    Sarkar, S.; Banerjee, D.; Ghorai, U.K.; Das, N.S.; Chattopadhyay, K.K.

    2016-01-01

    In this work, simple hydrothermal synthesis of water soluble Carbon quantum dots (CQDs) of different sizes has been reported. The effect of synthesis temperature and synthesis time on the particle size has also been shown. The structures of all the as-prepared samples were studied by field emission scanning electron microscope and high resolution transmission electron microscope. Fourier transformed infrared spectrophotometer analyzes the different bonding present in the sample whereas Raman spectrophotometer quantifies the hybridization state of the prepared samples. UV–vis spectrophotometer gives the variation of absorbance of all the samples with wavelength. Dynamic light scattering study shows the variation of particle size with deposition condition and corresponding zeta potential gives the idea about the stability of the CQD solutions. The photoluminescence (PL) properties of the as prepared CQDs were also studied in detail. It is noticed that with the increase of excitation wavelength, the PL emissions for the different samples were red shifted. The results have been explained in terms of the excitation dependent emission, variations in size of the CQD and presence of different functional groups on the surface of CQDs.

  9. Size-controlled synthesis of SnO2 quantum dots and their gas-sensing performance

    Science.gov (United States)

    Du, Jianping; Zhao, Ruihua; Xie, Yajuan; Li, Jinping

    2015-08-01

    Tin dioxide quantum dots (TQDs) with controllable size were synthesized by changing the amount of alkaline reagent in the hydrothermal process. The gas-sensing properties were investigated by operating chemoresistor type sensor. The morphology and structure were characterized by X-ray diffraction, scanning/transmission electron microscopy, UV-vis and Raman spectrometry. The as-synthesized SnO2 shows the characteristics of quantum dots and the narrowest size distribution is about 2-3 nm. The gas-sensing results indicate that the responses are strongly dependent on the size of quantum dots. TQDs with different sizes exhibit different sensitivities and selectivities to volatile toxic chemicals such as aldehyde, acetone, methanol, ethanol and amine. Especially, when the sensors are exposed to 100 ppm triethylamine (TEA), the sensing response value of TQDs with small size is two times higher than that of the large-size TQDs. The maximum response values of TQDs to 1 ppm and 100 ppm TEA are 15 and 153, respectively. The response time is 1 s and the recovery time is 47 s upon exposure to 1 ppm TEA. The results suggest that it is an effective method by regulating the size of SnO2 quantum dots to detect low-concentration hazardous volatile compounds.

  10. Magneto-optical absorption in semiconducting spherical quantum dots: Influence of the dot-size, confining potential, and magnetic field

    Directory of Open Access Journals (Sweden)

    Manvir S. Kushwaha

    2014-12-01

    Full Text Available Semiconducting quantum dots – more fancifully dubbed artificial atoms – are quasi-zero dimensional, tiny, man-made systems with charge carriers completely confined in all three dimensions. The scientific quest behind the synthesis of quantum dots is to create and control future electronic and optical nanostructures engineered through tailoring size, shape, and composition. The complete confinement – or the lack of any degree of freedom for the electrons (and/or holes – in quantum dots limits the exploration of spatially localized elementary excitations such as plasmons to direct rather than reciprocal space. Here we embark on a thorough investigation of the magneto-optical absorption in semiconducting spherical quantum dots characterized by a confining harmonic potential and an applied magnetic field in the symmetric gauge. This is done within the framework of Bohm-Pines’ random-phase approximation that enables us to derive and discuss the full Dyson equation that takes proper account of the Coulomb interactions. As an application of our theoretical strategy, we compute various single-particle and many-particle phenomena such as the Fock-Darwin spectrum; Fermi energy; magneto-optical transitions; probability distribution; and the magneto-optical absorption in the quantum dots. It is observed that the role of an applied magnetic field on the absorption spectrum is comparable to that of a confining potential. Increasing (decreasing the strength of the magnetic field or the confining potential is found to be analogous to shrinking (expanding the size of the quantum dots: resulting into a blue (red shift in the absorption spectrum. The Fermi energy diminishes with both increasing magnetic-field and dot-size; and exhibits saw-tooth-like oscillations at large values of field or dot-size. Unlike laterally confined quantum dots, both (upper and lower magneto-optical transitions survive even in the extreme instances. However, the intra

  11. Magneto-optical absorption in semiconducting spherical quantum dots: Influence of the dot-size, confining potential, and magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Kushwaha, Manvir S. [Department of Physics and Astronomy, Rice University, P.O. Box 1892, Houston, TX 77251 (United States)

    2014-12-15

    Semiconducting quantum dots – more fancifully dubbed artificial atoms – are quasi-zero dimensional, tiny, man-made systems with charge carriers completely confined in all three dimensions. The scientific quest behind the synthesis of quantum dots is to create and control future electronic and optical nanostructures engineered through tailoring size, shape, and composition. The complete confinement – or the lack of any degree of freedom for the electrons (and/or holes) – in quantum dots limits the exploration of spatially localized elementary excitations such as plasmons to direct rather than reciprocal space. Here we embark on a thorough investigation of the magneto-optical absorption in semiconducting spherical quantum dots characterized by a confining harmonic potential and an applied magnetic field in the symmetric gauge. This is done within the framework of Bohm-Pines’ random-phase approximation that enables us to derive and discuss the full Dyson equation that takes proper account of the Coulomb interactions. As an application of our theoretical strategy, we compute various single-particle and many-particle phenomena such as the Fock-Darwin spectrum; Fermi energy; magneto-optical transitions; probability distribution; and the magneto-optical absorption in the quantum dots. It is observed that the role of an applied magnetic field on the absorption spectrum is comparable to that of a confining potential. Increasing (decreasing) the strength of the magnetic field or the confining potential is found to be analogous to shrinking (expanding) the size of the quantum dots: resulting into a blue (red) shift in the absorption spectrum. The Fermi energy diminishes with both increasing magnetic-field and dot-size; and exhibits saw-tooth-like oscillations at large values of field or dot-size. Unlike laterally confined quantum dots, both (upper and lower) magneto-optical transitions survive even in the extreme instances. However, the intra-Landau level

  12. Differences in Flower Transcriptome between Grapevine Clones Are Related to Their Cluster Compactness, Fruitfulness, and Berry Size

    Directory of Open Access Journals (Sweden)

    Jérôme Grimplet

    2017-04-01

    Full Text Available Grapevine cluster compactness has a clear impact on fruit quality and health status, as clusters with greater compactness are more susceptible to pests and diseases and ripen more asynchronously. Different parameters related to inflorescence and cluster architecture (length, width, branching, etc., fruitfulness (number of berries, number of seeds and berry size (length, width contribute to the final level of compactness. From a collection of 501 clones of cultivar Garnacha Tinta, two compact and two loose clones with stable differences for cluster compactness-related traits were selected and phenotyped. Key organs and developmental stages were selected for sampling and transcriptomic analyses. Comparison of global gene expression patterns in flowers at the end of bloom allowed identification of potential gene networks with a role in determining the final berry number, berry size and ultimately cluster compactness. A large portion of the differentially expressed genes were found in networks related to cell division (carbohydrates uptake, cell wall metabolism, cell cycle, nucleic acids metabolism, cell division, DNA repair. Their greater expression level in flowers of compact clones indicated that the number of berries and the berry size at ripening appear related to the rate of cell replication in flowers during the early growth stages after pollination. In addition, fluctuations in auxin and gibberellin signaling and transport related gene expression support that they play a central role in fruit set and impact berry number and size. Other hormones, such as ethylene and jasmonate may differentially regulate indirect effects, such as defense mechanisms activation or polyphenols production. This is the first transcriptomic based analysis focused on the discovery of the underlying gene networks involved in grapevine traits of grapevine cluster compactness, berry number and berry size.

  13. Differences in Flower Transcriptome between Grapevine Clones Are Related to Their Cluster Compactness, Fruitfulness, and Berry Size.

    Science.gov (United States)

    Grimplet, Jérôme; Tello, Javier; Laguna, Natalia; Ibáñez, Javier

    2017-01-01

    Grapevine cluster compactness has a clear impact on fruit quality and health status, as clusters with greater compactness are more susceptible to pests and diseases and ripen more asynchronously. Different parameters related to inflorescence and cluster architecture (length, width, branching, etc.), fruitfulness (number of berries, number of seeds) and berry size (length, width) contribute to the final level of compactness. From a collection of 501 clones of cultivar Garnacha Tinta, two compact and two loose clones with stable differences for cluster compactness-related traits were selected and phenotyped. Key organs and developmental stages were selected for sampling and transcriptomic analyses. Comparison of global gene expression patterns in flowers at the end of bloom allowed identification of potential gene networks with a role in determining the final berry number, berry size and ultimately cluster compactness. A large portion of the differentially expressed genes were found in networks related to cell division (carbohydrates uptake, cell wall metabolism, cell cycle, nucleic acids metabolism, cell division, DNA repair). Their greater expression level in flowers of compact clones indicated that the number of berries and the berry size at ripening appear related to the rate of cell replication in flowers during the early growth stages after pollination. In addition, fluctuations in auxin and gibberellin signaling and transport related gene expression support that they play a central role in fruit set and impact berry number and size. Other hormones, such as ethylene and jasmonate may differentially regulate indirect effects, such as defense mechanisms activation or polyphenols production. This is the first transcriptomic based analysis focused on the discovery of the underlying gene networks involved in grapevine traits of grapevine cluster compactness, berry number and berry size.

  14. Exploring the Potential of Different-Sized Supported Subnanometer Pt Clusters as Catalysts for Wet Chemical Applications

    KAUST Repository

    Rondelli, Manuel

    2017-05-10

    The use of physicochemical preparation techniques of metal clusters in the ultrahigh vacuum (UHV) allows for high control of cluster nuclearity and size distribution for fundamental studies in catalysis. Surprisingly, the potential of these systems as catalysts for organic chemistry transformations in solution has not been explored. To this end, single Pt atoms and Pt clusters with two narrow size distributions were prepared in the UHV and applied for the hydrogenation of p-chloronitrobenzene to p-chloroaniline in ethanol. Following the observation of very high catalytic turnovers (approaching the million molecules of p-nitroaniline formed per Pt cluster) and of size-dependent activity, this work addresses fundamental questions with respect to the suitability of these systems as heterogeneous catalysts for the conversion of solution-phase reagents. For this purpose, we employ scanning transmission electron microscopy (STEM) and X-ray photoelectron spectroscopy (XPS) characterization before and after reaction to assess the stability of the clusters on the support and the question of heterogeneity versus homogeneity in the catalytic process.

  15. The effect of clustering on lot quality assurance sampling: a probabilistic model to calculate sample sizes for quality assessments.

    Science.gov (United States)

    Hedt-Gauthier, Bethany L; Mitsunaga, Tisha; Hund, Lauren; Olives, Casey; Pagano, Marcello

    2013-10-26

    Traditional Lot Quality Assurance Sampling (LQAS) designs assume observations are collected using simple random sampling. Alternatively, randomly sampling clusters of observations and then individuals within clusters reduces costs but decreases the precision of the classifications. In this paper, we develop a general framework for designing the cluster(C)-LQAS system and illustrate the method with the design of data quality assessments for the community health worker program in Rwanda. To determine sample size and decision rules for C-LQAS, we use the beta-binomial distribution to account for inflated risk of errors introduced by sampling clusters at the first stage. We present general theory and code for sample size calculations.The C-LQAS sample sizes provided in this paper constrain misclassification risks below user-specified limits. Multiple C-LQAS systems meet the specified risk requirements, but numerous considerations, including per-cluster versus per-individual sampling costs, help identify optimal systems for distinct applications. We show the utility of C-LQAS for data quality assessments, but the method generalizes to numerous applications. This paper provides the necessary technical detail and supplemental code to support the design of C-LQAS for specific programs.

  16. Fabrication of large size alginate beads for three-dimensional cell-cluster culture

    Science.gov (United States)

    Zhang, Zhengtao; Ruan, Meilin; Liu, Hongni; Cao, Yiping; He, Rongxiang

    2017-08-01

    We fabricated large size alginate beads using a simple microfluidic device under a co-axial injection regime. This device was made by PDMS casting with a mold formed by small diameter metal and polytetrafluorothylene tubes. Droplets of 2% sodium alginate were generated in soybean oil through the device and then cross-linked in a 2% CaCl2 solution, which was mixed tween80 with at a concentration of 0.4 to 40% (w/v). Our results showed that the morphology of the produced alginate beads strongly depends on the tween80 concentration. With the increase of concentration of tween80, the shape of the alginate beads varied from semi-spherical to tailed-spherical, due to the decrease of interface tension between oil and cross-link solution. To access the biocompatibility of the approach, MCF-7 cells were cultured with the alginate beads, showing the formation of cancer cells clusters which might be useful for future studies.

  17. The effect of tin sulfide quantum dots size on photocatalytic and photovoltaic performance

    International Nuclear Information System (INIS)

    Cheraghizade, Mohsen; Jamali-Sheini, Farid; Yousefi, Ramin; Niknia, Farhad; Mahmoudian, Mohammad Reza; Sookhakian, Mehran

    2017-01-01

    In the current study, tin sulfide Quantum Dots (QDs) was successfully synthesized through sonochemical synthesis method by applying sonication times of 10, 15, and 20 min. Structural studies showed an orthorhombic phase of SnS and Sn_2S_3, and hexagonal phase of SnS_2. The particle size of tin sulfide QDs prepared through sonication time of 20 min was smaller than other QDs. According to TEM images, an increase in sonication time resulted in smaller spherical shaped particles. According to the results of Raman studies, five Raman bands and a shift towards the lower frequencies were observed by enhancing the sonication time. Based on the outcomes of photocatalytic activity, higher this property was observed for tin sulfide QDs, which are prepared through longer sonication time. Solar cell devices manufactured using tin sulfide QDs have a greater performance for the samples with more sonication time. Considering the obtained outcomes, the sonication time seems probable to be a factor affecting synthesis process of SnS QDs as well as its optical and electrical, photocatalytic, and photovoltaic conversion features. - Highlights: • Tin sulfide quantum dots (QDs) synthesized using a sonication method. • The sonication time was selected as a synthesis parameter. • The photocatalytic and photovoltaic performance were depended on synthesis parameter.

  18. The effect of tin sulfide quantum dots size on photocatalytic and photovoltaic performance

    Energy Technology Data Exchange (ETDEWEB)

    Cheraghizade, Mohsen [Young Researchers and Elite Club, Ahvaz Branch, Islamic Azad University, Ahvaz (Iran, Islamic Republic of); Jamali-Sheini, Farid, E-mail: faridjamali@iauahvaz.ac.ir [Advanced Surface Engineering and Nano Materials Research Center, Department of Physics, Ahvaz Branch, Islamic Azad University, Ahvaz (Iran, Islamic Republic of); Yousefi, Ramin [Department of Physics, Masjed-Soleiman Branch, Islamic Azad University (I.A.U), Masjed-Soleiman (Iran, Islamic Republic of); Niknia, Farhad [Young Researchers and Elite Club, Ahvaz Branch, Islamic Azad University, Ahvaz (Iran, Islamic Republic of); Mahmoudian, Mohammad Reza [Department of Chemistry, Shahid Sherafat, University of Farhangian, 15916, Tehran (Iran, Islamic Republic of); Sookhakian, Mehran [Centre for Ionic Liquids, Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603 (Malaysia)

    2017-07-01

    In the current study, tin sulfide Quantum Dots (QDs) was successfully synthesized through sonochemical synthesis method by applying sonication times of 10, 15, and 20 min. Structural studies showed an orthorhombic phase of SnS and Sn{sub 2}S{sub 3}, and hexagonal phase of SnS{sub 2}. The particle size of tin sulfide QDs prepared through sonication time of 20 min was smaller than other QDs. According to TEM images, an increase in sonication time resulted in smaller spherical shaped particles. According to the results of Raman studies, five Raman bands and a shift towards the lower frequencies were observed by enhancing the sonication time. Based on the outcomes of photocatalytic activity, higher this property was observed for tin sulfide QDs, which are prepared through longer sonication time. Solar cell devices manufactured using tin sulfide QDs have a greater performance for the samples with more sonication time. Considering the obtained outcomes, the sonication time seems probable to be a factor affecting synthesis process of SnS QDs as well as its optical and electrical, photocatalytic, and photovoltaic conversion features. - Highlights: • Tin sulfide quantum dots (QDs) synthesized using a sonication method. • The sonication time was selected as a synthesis parameter. • The photocatalytic and photovoltaic performance were depended on synthesis parameter.

  19. Quantum molecular dynamics: Numerical methods and physical study of the structure, thermodynamics, stability and fragmentation of sodium metallic clusters

    International Nuclear Information System (INIS)

    Blaise, Philippe

    1998-01-01

    The aim of this thesis is to study metallic sodium clusters by numerical simulation. We have developed two ab initio molecular dynamics programs within the formalism of density functional theory. The first is based on the semi-classical extended Thomas-Fermi approach. We use a real-space grid and a Car-Parrinello-like scheme. The computational cost is O(N), and we have built a pseudopotential that speeds up the calculations. By neglecting quantum shell effects, we are able to study a very large set of clusters. We show that sodium cluster energies fit well a liquid drop formula, by adjusting a few parameters. We have investigated breathing modes, surface oscillations and the net charge density. We have shown that the surface energy varies strongly with temperature, and that clusters have a lower melting point than bulk material. We have calculated fission barriers by a constraint method. The second program is based on the quantum Kohn-Sham approach. We use a real-space grid, and combine a generalized Broyden scheme for assuring self-consistency with an iterative Davidson-Lanczos algorithm for solving the Eigen-problem. The cost of the method is much higher. First of all, we have calculated some stable structures for small clusters and their energetics. We obtained very good agreement with previous works. Then, we have investigated highly charged cluster dynamics. We have identified a chaotic fission process. For high fissility systems, we observe a multi-fragmentation dynamics and we find preferential emission of monomers on a characteristic time scale less than a pico-second. This has been simulated for the first time, with the help of our adaptive grid method which follows each fragment as they move apart during the fragmentation. (author)

  20. A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics

    International Nuclear Information System (INIS)

    Xu, Ye; Getman, Rachel B; Shelton, William Allison Jr.; Schneider, William F

    2008-01-01

    As catalysis research strives toward designing structurally and functionally well-defined catalytic centers containing as few active metal atoms as possible, the importance of understanding the reactivity of small metal clusters, and in particular of systematic comparisons of reaction types and cluster sizes, has grown concomitantly. Here we report density functional theory calculations (GGA-PW91) that probe the relationship between particle size, intermediate structures, and energetics of CO and NO oxidation by molecular and atomic oxygen on Ptx clusters (x = 1-5 and 10). The preferred structures, charge distributions, vibrational spectra, and energetics are systematically examined for oxygen (O2, 2O, and O), CO, CO2, NO, and NO2, for CO/NO co-adsorbed with O2, 2O, and O, and for CO2/NO2 co-adsorbed with O. The binding energies of oxygen, CO, NO, and the oxidation products CO2 and NO2 are all markedly enhanced on Ptx compared to Pt(111), and they trend toward the Pt(111) levels as cluster size increases. Because of the strong interaction of both the reactants and products with the Ptx clusters, deep energy sinks develop on the potential energy surfaces of the respective oxidation processes, indicating worse reaction energetics than on Pt(111). Thus the smallest Pt clusters are less effective for catalyzing CO and NO oxidation in their original state than bulk Pt. Our results further suggests that oxidation by molecular O2 is thermodynamically more facile than oxidation by atomic O on Ptx. Conditions and applications in which the Ptx clusters may be effective catalysts are discussed

  1. Carriers' localization and thermal redistribution in post growth voluntarily tuned quantum dashes' size/composition distribution

    International Nuclear Information System (INIS)

    Alouane, M.H. Hadj; Helali, A.; Morris, D.; Maaref, H.; Aimez, V.; Salem, B.; Gendry, M.

    2014-01-01

    This paper treats the impact of post growth tuned InAs/InP quantum dashes' (QDas) size/composition distribution on carriers' localization and thermal redistribution. The spread of this distribution depends on the experimental conditions used for the phosphorus ion implantation enhanced intermixing process. Atypical temperature-dependent luminescence properties have been observed and found to be strongly dependent on the amount of QDas size/composition dispersion. The experimental results have been reproduced by a model that takes into account the width of the QDas localized states distribution and consequent thermally induced carriers' redistribution. This model gives critical temperature values marking the beginning and the end of carriers delocalization and thermal transfer processes via an intermixing induced carrier's transfer channel located below the wetting layer states. -- Highlights: • We examine optical properties of post growth tuned QDas size/composition distribution. • Carriers' localization and thermal redistribution within inhomogeneously intermixed QDas are the origin of the atypical temperature-dependent luminescence properties. • Localized states ensemble's model is successively used to interpret the experimental results. • The carriers thermal transfer processes occur via an intermixing induced channel located below the wetting layer states. • Intermixing degree strongly influence the critical temperatures marking the beginning and the end of the carriers thermal transfer processes

  2. Quantum size effects in TiO2 thin films grown by atomic layer deposition

    Directory of Open Access Journals (Sweden)

    Massimo Tallarida

    2014-01-01

    Full Text Available We study the atomic layer deposition of TiO2 by means of X-ray absorption spectroscopy. The Ti precursor, titanium isopropoxide, was used in combination with H2O on Si/SiO2 substrates that were heated at 200 °C. The low growth rate (0.15 Å/cycle and the in situ characterization permitted to follow changes in the electronic structure of TiO2 in the sub-nanometer range, which are influenced by quantum size effects. The modified electronic properties may play an important role in charge carrier transport and separation, and increase the efficiency of energy conversion systems.

  3. Size quantization patterns in self-assembled InAs/GaAs quantum dots

    Science.gov (United States)

    Colocci, M.; Bogani, F.; Carraresi, L.; Mattolini, R.; Bosacchi, A.; Franchi, S.; Frigeri, P.; Taddei, S.; Rosa-Clot, M.

    1997-07-01

    Molecular beam epitaxy has been used for growing self-assembled InAs quantum dots. A continuous variation of the InAs average coverage across the sample has been obtained by properly aligning the (001) GaAs substrate with respect to the molecular beam. Excitation of a large number of dots (laser spot diameter ≈ 100 μm) results in structured photoluminescence spectra; a clear quantization of the dot sizes is deduced from the distinct luminescence bands separated in energy by an average spacing of 20-30 meV. We ascribe the individual bands of the photoluminescence spectrum after low excitation to families of dots with roughly the same diameter and heights differing by one monolayer.

  4. Exploring the Potential of Different-Sized Supported Subnanometer Pt Clusters as Catalysts for Wet Chemical Applications

    KAUST Repository

    Rondelli, Manuel; Zwaschka, Gregor; Krause, Maximilian; Rö tzer, Marian D.; Hedhili, Mohamed N.; Hogerl, Manuel Peter; D’ Elia, Valerio; Schweinberger, Florian F.; Basset, Jean-Marie; Heiz, Ueli

    2017-01-01

    as catalysts for organic chemistry transformations in solution has not been explored. To this end, single Pt atoms and Pt clusters with two narrow size distributions were prepared in the UHV and applied for the hydrogenation of p-chloronitrobenzene to p

  5. An investigation on the structure, spectroscopy and thermodynamic aspects of Br2((-))(H2O)n clusters using a conjunction of stochastic and quantum chemical methods.

    Science.gov (United States)

    Naskar, Pulak; Chaudhury, Pinaki

    2016-06-28

    In this work we obtained global as well as local structures of Br2((-))(H2O)n clusters for n = 2 to 6 followed by the study of IR-spectral features and thermochemistry for the structures. The way adopted by us to obtain structures is not the conventional one used in most cases. Here we at first generated excellent quality pre-optimized structures by exploring the suitable empirical potential energy surface using stochastic optimizer simulated annealing. These structures are then further refined using quantum chemical calculations to obtain the final structures, and spectral and thermodynamic features. We clearly showed that our approach results in very quick and better convergence which reduces the computational cost and obviously using the strategy we are able to get one [i.e. global] or more than one [i.e. global and local(s)] energetically lower structures than those which are already reported for a given cluster size. Moreover, IR-spectral results and the evolutionary trends in interaction energy, solvation energy and vertical detachment energy for global structures of each size have also been presented to establish the utility of the procedure employed.

  6. Electrical transport in transverse direction through silicon carbon alloy multilayers containing regular size silicon quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Mandal, Aparajita [Energy Research Unit, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India); Kole, Arindam, E-mail: erak@iacs.res.in [Energy Research Unit, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India); Dasgupta, Arup [Microscopy and Thermophysical Property Division, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India); Chaudhuri, Partha [Energy Research Unit, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India)

    2016-11-30

    Highlights: • Low temperature columnar growth of regular sized Si-quantum dots (Si-QDs) within a-SiC:H/μc-SiC:H multilayer structure by tuning the a-SiC:H layer thickness. • Thickness optimization of the a-SiC:H layers resulted in a sharp increase of the transverse current and a decrease of the trap concentrations. • The arrangements of the Si-QDs favor percolation paths for the transverse current. - Abstract: Electrical transport in the transverse direction has been studied through a series of hydrogenated silicon carbon alloy multilayers (SiC-MLs) deposited by plasma enhanced chemical vapor deposition method. Each SiC-ML consists of 30 cycles of the alternating layers of a nearly amorphous silicon carbide (a-SiC:H) and a microcrystalline silicon carbide (μc-SiC:H) that contains high density of silicon quantum dots (Si-QDs). A detailed investigation by cross sectional TEM reveals preferential growth of densely packed Si-QDs of regular sizes ∼4.8 nm in diameter in a vertically aligned columnar structure within the SiC-ML. More than six orders of magnitude increase in transverse current through the SiC-ML structure were observed for decrease in the a-SiC:H layer thickness from 13 nm to 2 nm. The electrical transport mechanism was established to be a combination of grain boundary or band tail hopping and Frenkel–Poole (F-P) type conduction depending on the temperature and externally applied voltage ranges. Evaluation of trap concentration within the multilayer structures from the fitted room temperature current voltage characteristics by F-P function shows reduction up-to two orders of magnitude indicating an improvement in the short range order in the a-SiC:H matrix for decrease in the thickness of a-SiC:H layer.

  7. Ferric hydroxide supported gold subnano clusters or quantum dots: enhanced catalytic performance in chemoselective hydrogenation.

    Science.gov (United States)

    Liu, Lequan; Qiao, Botao; Ma, Yubo; Zhang, Juan; Deng, Youquan

    2008-05-21

    An attempt to prepare ferric hydroxide supported Au subnano clusters via modified co-precipitation without any calcination was made. High resolution transmission electron microscopy (HRTEM), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) have been employed to study the structure and chemical states of these catalysts. No Au species could be observed in the HRTEM image nor from the XRD pattern, suggesting that the sizes of the Au species in and on the ferric hydroxide support were less than or around 1 nm. Chemoselective hydrogenation of aromatic nitro compounds and alpha,beta-unsaturated aldehydes was selected as a probe reaction to examine the catalytic properties of this catalyst. Under the same reaction conditions, such as 100 degrees C and 1 MPa H2 in the hydrogenation of aromatic nitro compounds, a 96-99% conversion (except for 4-nitrobenzonitrile) with 99% selectivity was obtained over the ferric hydroxide supported Au catalyst, and the TOF values were 2-6 times higher than that of the corresponding ferric oxide supported catalyst with 3-5 nm size Au particles. For further evaluation of this Au catalyst in the hydrogenation of citral and cinnamaldehyde, selectivity towards unsaturated alcohols was 2-20 times higher than that of the corresponding ferric oxide Au catalyst.

  8. Size effects in van der Waals clusters studied by spin and angle-resolved electron spectroscopy and multi-coincidence ion imaging

    International Nuclear Information System (INIS)

    Rolles, D; Pesic, Z D; Zhang, H; Bilodeau, R C; Bozek, J D; Berrah, N

    2007-01-01

    We have studied the valence and inner-shell photoionization of free rare-gas clusters by means of angle and spin resolved photoelectron spectroscopy and momentum resolving electron-multi-ion coincidence spectroscopy. The electron measurements probe the evolution of the photoelectron angular distribution and spin polarization parameters as a function of photon energy and cluster size, and reveal a strong cluster size dependence of the photoelectron angular distributions in certain photon energy regions. In contrast, the spin polarization parameter of the cluster photoelectrons is found to be very close to the atomic value for all covered photon energies and cluster sizes. The ion imaging measurements, which probe the fragmentation dynamics of multiply charged van der Waals clusters, also exhibit a pronounced cluster size dependence

  9. Description of an α-cluster tail in 8Be and 20Ne: Delocalization of the α cluster by quantum penetration

    Science.gov (United States)

    Kanada-En'yo, Yoshiko

    2014-10-01

    We analyze the α-cluster wave functions in cluster states of ^8Be and ^{20}Ne by comparing the exact relative wave function obtained by the generator coordinate method (GCM) with various types of trial functions. For the trial functions, we adopt the fixed range shifted Gaussian of the Brink-Bloch (BB) wave function, the spherical Gaussian with the adjustable range parameter of the spherical Tohsaki-Horiuchi-Schuck-Röpke (sTHSR), the deformed Gaussian of the deformed THSR (dTHSR), and a function with the Yukawa tail (YT). The quality of the description of the exact wave function with a trial function is judged by the squared overlap between the trial function and the GCM wave function. A better result is obtained with the sTHSR wave function than the BB wave function, and further improvement can be made with the dTHSR wave function because these wave functions can describe the outer tail better. The YT wave function gives almost an equal quality to or even better quality than the dTHSR wave function, indicating that the outer tail of α-cluster states is characterized by the Yukawa-like tail rather than the Gaussian tail. In weakly bound α-cluster states with small α separation energy and the low centrifugal and Coulomb barriers, the outer tail part is the slowly damping function described well by the quantum penetration through the effective barrier. This outer tail characterizes the almost zero-energy free α gas behavior, i.e., the delocalization of the cluster.

  10. Cluster-size entropy in the Axelrod model of social influence: Small-world networks and mass media

    Science.gov (United States)

    Gandica, Y.; Charmell, A.; Villegas-Febres, J.; Bonalde, I.

    2011-10-01

    We study the Axelrod's cultural adaptation model using the concept of cluster-size entropy Sc, which gives information on the variability of the cultural cluster size present in the system. Using networks of different topologies, from regular to random, we find that the critical point of the well-known nonequilibrium monocultural-multicultural (order-disorder) transition of the Axelrod model is given by the maximum of the Sc(q) distributions. The width of the cluster entropy distributions can be used to qualitatively determine whether the transition is first or second order. By scaling the cluster entropy distributions we were able to obtain a relationship between the critical cultural trait qc and the number F of cultural features in two-dimensional regular networks. We also analyze the effect of the mass media (external field) on social systems within the Axelrod model in a square network. We find a partially ordered phase whose largest cultural cluster is not aligned with the external field, in contrast with a recent suggestion that this type of phase cannot be formed in regular networks. We draw a q-B phase diagram for the Axelrod model in regular networks.

  11. Chemistry and kinetics of size-selected cobalt cluster cations at thermal energies. I. Reactions with CO

    Science.gov (United States)

    Guo, B. C.; Kerns, K. P.; Castleman, A. W., Jr.

    1992-06-01

    The chemistry and kinetics of size-selected Co+n cluster-ion (n=2-8) reactions with CO are studied using a selected ion drift tube affixed with a laser vaporization source operated under well-defined thermal conditions. All reactions studied in the present work are found to be association reactions. Their absolute rate constants, which are determined quantitatively, are found to have a strong dependence on cluster size. Similar to the cases of reactions with many other reactants such as H2 and CH4, Co+4 and Co+5 display a higher reactivity toward the CO molecule than do clusters of neighboring size. The multiple-collision conditions employed in the present work have enabled a determination of the maximum coordination number of CO molecules bound onto each Co+n cluster. It is found that the tetramer tends to bond 12 CO molecules, the pentamer 14 CO, hexamer 16 CO, and so on. The results are interpreted in terms of Lauher's calculation and the polyhedral skeletal electron pair theory. All the measured maximum coordination numbers correlate extremely well with the predictions of these theories, except for the trimer where the measured number is one CO less than the predicted value. The good agreement between experiment and theory enables one to gain some insight into the geometric structure of the clusters. Based on the present findings, the cobalt tetramer cation is interpreted to have a tetrahedral structure, the pentamer a trigonal bipyramid, and the hexamer an octahedral structure. Other cluster structures are also discussed.

  12. Br2(X) microsolvation in helium clusters: effect of the interaction on the quantum solvent density distribution.

    Science.gov (United States)

    Di Paola, Cono; Gianturco, Franco A; López-Durán, David; de Lara-Castells, Maria Pilar; Delgado-Barrio, Gerardo; Villarreal, Pablo; Jellinek, Julius

    2005-07-11

    The Born-Oppenheimer potential energy surface for the Br2(X) molecule interacting with a varying number of 4He bosons is constructed following two different schemes which employ either a full ab initio evaluation of the Br2-He interaction forces or an estimate of the latter through an empirical model. Both descriptions are employed by carrying out diffusion Monte Carlo (DMC) calculations of the ground-state energies and quantum wavefunctions for Br2-(He)n clusters with n up to 24. The results clearly indicate, for both interactions, the occurrence of the full solvation of the molecular dopant within the quantum bosonic "solvent" but also show differences between the two models in terms of the expected density distributions of the surrounding particles within the shorter-range region that makes up the clusters with smaller n values. Our calculations also show that such differences become insignificant for the larger 4He clusters surrounding the Br2 molecule, where density profiles and bulk behaviour are chiefly driven by the solvent structure, once n values reach the region of 15-20 adatoms.

  13. clusters

    Indian Academy of Sciences (India)

    2017-09-27

    Sep 27, 2017 ... Author for correspondence (zh4403701@126.com). MS received 15 ... lic clusters using density functional theory (DFT)-GGA of the DMOL3 package. ... In the process of geometric optimization, con- vergence thresholds ..... and Postgraduate Research & Practice Innovation Program of. Jiangsu Province ...

  14. clusters

    Indian Academy of Sciences (India)

    environmental as well as technical problems during fuel gas utilization. ... adsorption on some alloys of Pd, namely PdAu, PdAg ... ried out on small neutral and charged Au24,26,27, Cu,28 ... study of Zanti et al.29 on Pdn (n = 1–9) clusters.

  15. Acute toxicity of quantum dots on late pregnancy mice: Effects of nanoscale size and surface coating

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Wanyi [State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047 (China); The Second Affiliated Hospital of Nanchang University, Nanchang 330000 (China); Yang, Lin; Kuang, Huijuan; Yang, Pengfei [State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047 (China); Aguilar, Zoraida P.; Wang, Andrew [Ocean NanoTech, LLC, Springdale, AR72764 (United States); Fu, Fen, E-mail: fu_fen@163.com [The Second Affiliated Hospital of Nanchang University, Nanchang 330000 (China); Xu, Hengyi, E-mail: kidyxu@163.com [State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047 (China)

    2016-11-15

    Graphical abstract: In spite of the immense benefits from quantum dots (QDs), there is scanty information regarding their toxicity mechanisms against late pregnancy. - Highlights: • QDs and CdCl{sub 2} were effectively blocked by the placental barrier. • CdSe QDs more effectively altered the expression levels of susceptive genes. • Nanoscale size of QDs is more important than free Cd in inducing toxicity. • Outer surface shell coating of QDs played a protective role. - Abstract: In this study, the effects of cadmium containing QDs (such as CdSe/ZnS and CdSe QDs) and bulk CdCl{sub 2} in pregnant mice, their fetuses, and the pregnancy outcomes were investigated. It was shown that although the QDs and bulk CdCl{sub 2} were effectively blocked by the placental barrier, the damage on the placenta caused by CdSe QDs still led to fetus malformation, while the mice in CdSe/ZnS QDs treatment group exhibited slightly hampered growth but showed no significant abnormalities. Moreover, the Cd contents in the placenta and the uterus of CdSe QDs and CdSe/ZnS QDs treatment groups showed significantly higher than the CdCl{sub 2} treated group which indicated that the nanoscale size of the QDs allowed relative ease of entry into the gestation tissues. In addition, the CdSe QDs more effectively altered the expression levels of susceptive genes related to cell apoptosis, dysplasia, metal transport, cryptorrhea, and oxidative stress, etc. These findings suggested that the nanoscale size of the QDs were probably more important than the free Cd in inducing toxicity. Furthermore, the results indicated that the outer surface shell coating played a protective role in the adverse effects of QDs on late pregnancy mice.

  16. Effect of dose and size on defect engineering in carbon cluster implanted silicon wafers

    Science.gov (United States)

    Okuyama, Ryosuke; Masada, Ayumi; Shigematsu, Satoshi; Kadono, Takeshi; Hirose, Ryo; Koga, Yoshihiro; Okuda, Hidehiko; Kurita, Kazunari

    2018-01-01

    Carbon-cluster-ion-implanted defects were investigated by high-resolution cross-sectional transmission electron microscopy toward achieving high-performance CMOS image sensors. We revealed that implantation damage formation in the silicon wafer bulk significantly differs between carbon-cluster and monomer ions after implantation. After epitaxial growth, small and large defects were observed in the implanted region of carbon clusters. The electron diffraction pattern of both small and large defects exhibits that from bulk crystalline silicon in the implanted region. On the one hand, we assumed that the silicon carbide structure was not formed in the implanted region, and small defects formed because of the complex of carbon and interstitial silicon. On the other hand, large defects were hypothesized to originate from the recrystallization of the amorphous layer formed by high-dose carbon-cluster implantation. These defects are considered to contribute to the powerful gettering capability required for high-performance CMOS image sensors.

  17. Hydrogen cluster/network in tobermorite as studied by multiple-quantum spin counting {sup 1}H NMR

    Energy Technology Data Exchange (ETDEWEB)

    Mogami, Yuuki [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Yamazaki, Satoru; Matsuno, Shinya [Analysis and Simulation Center, Asahi Kasei Corporation, Fuji, Shizuoka 416-8501 (Japan); Matsui, Kunio [Products and Marketing Development Dept., Asahi Kasei Construction Materials Corporation, Sakai-machi, Ibaraki 306-0493 (Japan); Noda, Yasuto [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan); Takegoshi, K., E-mail: takeyan@kuchem.kyoto-u.ac.jp [Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan)

    2014-12-15

    Proton multiple-quantum (MQ) spin-counting experiment has been employed to study arrangement of hydrogen atoms in 9 Å/11 Å natural/synthetic tobermorites. Even though all tobermorite samples give similar characterless, broad static-powder {sup 1}H NMR spectra, their MQ spin-counting spectra are markedly different; higher quanta in 11 Å tobermorite do not grow with the MQ excitation time, while those in 9 Å one do. A statistical analysis of the MQ results recently proposed [26] is applied to show that hydrogens align in 9 Å tobermorite one dimensionally, while in 11 Å tobermorite they exist as a cluster of 5–8 hydrogen atoms.

  18. Selective determination of dopamine using quantum-sized gold nanoparticles protected with charge selective ligands

    Science.gov (United States)

    Kwak, Kyuju; Kumar, S. Senthil; Lee, Dongil

    2012-06-01

    We report here the selective determination of dopamine (DA) using quantum-sized gold nanoparticles coated with charge selective ligands. Glutathione protected gold nanoparticles (GS-Au25) were synthesized and immobilized into a sol-gel matrix via thiol linkers. The GS-Au25 modified sol-gel electrode was found to show excellent electrocatalytic activity towards the oxidation of DA but no activity towards the oxidation of ascorbic acid. The role of electrostatic charge in the selective electrocatalytic activity of GS-Au25 was verified by voltammetry of redox markers carrying opposite charges. The pH dependent sensitivity for the determination of DA further confirmed the charge screening effect of GS-Au25. Mechanistic investigation revealed that the selectivity is attained by the selective formation of an electrostatic complex between the negatively charged GS-Au25 and DA cation. The GS-Au25 modified sol-gel electrode also showed excellent selectivity for DA in the presence of an interferent, ascorbic acid.We report here the selective determination of dopamine (DA) using quantum-sized gold nanoparticles coated with charge selective ligands. Glutathione protected gold nanoparticles (GS-Au25) were synthesized and immobilized into a sol-gel matrix via thiol linkers. The GS-Au25 modified sol-gel electrode was found to show excellent electrocatalytic activity towards the oxidation of DA but no activity towards the oxidation of ascorbic acid. The role of electrostatic charge in the selective electrocatalytic activity of GS-Au25 was verified by voltammetry of redox markers carrying opposite charges. The pH dependent sensitivity for the determination of DA further confirmed the charge screening effect of GS-Au25. Mechanistic investigation revealed that the selectivity is attained by the selective formation of an electrostatic complex between the negatively charged GS-Au25 and DA cation. The GS-Au25 modified sol-gel electrode also showed excellent selectivity for DA in the

  19. Coupled-cluster calculations for ground and excited states of closed- and open-shell nuclei using methods of quantum chemistry

    International Nuclear Information System (INIS)

    Wloch, Marta; Gour, Jeffrey R; Piecuch, Piotr; Dean, David J; Hjorth-Jensen, Morten; Papenbrock, Thomas

    2005-01-01

    We discuss large-scale ab initio calculations of ground and excited states of 16 O and preliminary calculations for 15 O and 17 O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we are able to obtain the virtually converged results for 16 O and promising results for 15 O and 17 O at the level of two-body interactions. The calculated properties other than binding and excitation energies include charge radius and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to seven or eight major oscillator shells, for which nontruncated shell-model calculations for nuclei with A = 15-17 active particles are presently not possible

  20. Trap elimination and reduction of size dispersion due to aging in CdS{sub x}Se{sub 1-x} quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Verma, Abhishek [University of Delhi South Campus, Department of Electronic Science (India)], E-mail: abhiverma10@gmail.com; Nagpal, Swati [University of Delhi, Department of Physics and Electronics, Rajdhani College (India); Pandey, Praveen K.; Bhatnagar, P. K.; Mathur, P. C. [University of Delhi South Campus, Department of Electronic Science (India)

    2007-12-15

    Quantum Dots of CdS{sub x}Se{sub 1-x} embedded in borosilicate glass matrix have been grown using Double-Step annealing method. Optical characterization of the quantum dots has been done through the combinative analysis of optical absorption and photoluminescence spectroscopy at room temperature. Decreasing trend of photoluminescence intensity with aging has been observed and is attributed to trap elimination. The changes in particle size, size distribution, number of quantum dots, volume fraction, trap related phenomenon and Gibbs free energy of quantum dots, has been explained on the basis of the diffusion-controlled growth process, which continues with passage of time. For a typical case, it was found that after 24 months of aging, the average radii increased from 3.05 to 3.12 nm with the increase in number of quantum dots by 190% and the size-dispersion decreased from 10.8% to 9.9%. For this sample, the initial size range of the quantum dots was 2.85 to 3.18 nm. After that no significant change was found in these parameters for the next 12 months. This shows that the system attains almost a stable nature after 24 months of aging. It was also observed that the size-dispersion in quantum dots reduces with the increase in annealing duration, but at the cost of quantum confinement effect. Therefore, a trade off optimization has to be done between the size-dispersion and the quantum confinement.

  1. Sample size estimation to substantiate freedom from disease for clustered binary data with a specific risk profile

    DEFF Research Database (Denmark)

    Kostoulas, P.; Nielsen, Søren Saxmose; Browne, W. J.

    2013-01-01

    and power when applied to these groups. We propose the use of the variance partition coefficient (VPC), which measures the clustering of infection/disease for individuals with a common risk profile. Sample size estimates are obtained separately for those groups that exhibit markedly different heterogeneity......, thus, optimizing resource allocation. A VPC-based predictive simulation method for sample size estimation to substantiate freedom from disease is presented. To illustrate the benefits of the proposed approach we give two examples with the analysis of data from a risk factor study on Mycobacterium avium...

  2. Lowest-energy cage structures of medium-sized (ZnO){sub n} clusters with n = 15 − 24

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Lingli; Sai, Linwei [School of Mathematical Sciences, Dalian University of Technology, Dalian 116024, China and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024 (China); Zhao, Jijun, E-mail: zhaojj@dlut.edu.cn [College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China and Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024 (China); Qiu, Ruifeng [School of Mathematical Sciences, Dalian University of Technology, Dalian 116024 (China)

    2015-01-22

    Fullerene-like cage structures of medium-sized (ZnO){sub n} clusters with n = 15 − 24 were generated by spiral algorithm and optimized using density functional theory calculations. Most of these lowest-energy cage structures contain only four-membered and six-membered rings, whereas eight-membered rings were found in the lowest-energy cages of (ZnO){sub n} (n = 19, 20, 23, 24). Our best cage configurations either reproduce or prevail the previously reported ones. The size-dependent electronic properties were also discussed.

  3. Persistent quantum-size effect in aluminum films up to twelve atoms thick

    International Nuclear Information System (INIS)

    Boettger, J.C.

    1996-01-01

    Total energies and work functions have been calculated for unrelaxed, free-standing Al(111) films, 1 endash 12 layers thick, using the all-electron, full-potential linear combination of Gaussian-type orbitals endash fitting-function technique. The work function exhibits a significant quantum-size effect (at least 0.1 eV) over the entire range of thickness considered. This result contradicts an old prediction that the work function of an Al(111) N-layer film will converge to within a few hundredths of an eV by N=6. The present result, which is consistent with earlier jellium calculations, demonstrates the risk of mistaking an accidental coincidence of work functions for two films, differing in thickness by one layer, for a true convergence with respect to thickness. The implications for thin-film calculations of surface properties are discussed. A linear fit to the film binding energy vs thickness is used to extract the Al(111) surface energy (0.45 eV) and the binding energy of bulk Al (4.06 eV). copyright 1996 The American Physical Society

  4. Clustering and percolation threshold in diphase systems of random centered quantum dots of ZnSe

    International Nuclear Information System (INIS)

    Bondar', N.V.

    2009-01-01

    A characteristic feature due to the formation of a percolation phase transition of carriers has been observed in a two-phase system consisting of borosilicate glass with ZnSe quantum dots. For near-threshold quantum-dot concentrations, changes due to microscopic fluctuations of the quantum-dot density have been observed in the intensities of radiation emission bands. This phenomenon is reminiscent of critical opalescence, where similar fluctuations of the density of a pure substance arise near a phase transition. It is proposed that the dielectric mismatch between the matrix and ZnSe plays a large role in the carrier (exciton) delocalization, resulting in the appearance of a 'dielectric trap' on the interface and the formation there of surface states of excitons. The spatial overlapping of states which occurs at the critical concentration of quantum dots results in carrier tunneling and the appearance of a percolation transition in such a system

  5. Higher-spin cluster algorithms: the Heisenberg spin and U(1) quantum link models

    Energy Technology Data Exchange (ETDEWEB)

    Chudnovsky, V

    2000-03-01

    I discuss here how the highly-efficient spin-1/2 cluster algorithm for the Heisenberg antiferromagnet may be extended to higher-dimensional representations; some numerical results are provided. The same extensions can be used for the U(1) flux cluster algorithm, but have not yielded signals of the desired Coulomb phase of the system.

  6. Higher-spin cluster algorithms: the Heisenberg spin and U(1) quantum link models

    International Nuclear Information System (INIS)

    Chudnovsky, V.

    2000-01-01

    I discuss here how the highly-efficient spin-1/2 cluster algorithm for the Heisenberg antiferromagnet may be extended to higher-dimensional representations; some numerical results are provided. The same extensions can be used for the U(1) flux cluster algorithm, but have not yielded signals of the desired Coulomb phase of the system

  7. On the limiting characteristics of quantum random number generators at various clusterings of photocounts

    Science.gov (United States)

    Molotkov, S. N.

    2017-03-01

    Various methods for the clustering of photocounts constituting a sequence of random numbers are considered. It is shown that the clustering of photocounts resulting in the Fermi-Dirac distribution makes it possible to achieve the theoretical limit of the random number generation rate.

  8. Spectroscopy of size dependent many-particle effects in single self-assembled semiconductor quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Dal Savio, C.

    2006-02-20

    Single InAs quantum dots (QDs) grown with the Stranski-Krastanov method in a In{sub 0.12}Ga{sub 0.88}As quantum well embedded in GaAs and emitting in the near infrared have been optically investigated. To perform QD spectroscopy at low temperatures a very stable micro-photoluminescence ({mu}-PL) microscope set-up fully integrated in a liquid helium (LHe) cryostate has been successfully developed. The system is based on the cold finger technique and a Fourier Transform (FT) spectrometer combined with a nitrogen cooled Ge detector. Photoluminescence of the QDs was excited non resonantly with a He-Ne laser and single dot spectroscopy was carried out at temperatures below 60 K. The experimental set-up allows mapping of the optical emission by recording spectra for every point of a scan grid. This mapping mode is used to acquire optical images and to locate a particular dot for investigation. Series of measurement on a single QD were normally performed over a long time (from a few days to a week), with the need of daily adjustment in the sub-micrometer range. At low excitation power a single sharp line (E{sub x}) arising from recombination of a single exciton in the dot is observed. Varying the excitation density the spectra become more complex, with appearance of the biexciton emission line (E{sub xx}) on the lower energies side of the E{sub x} line, followed by emission from excitons occupying higher shells in the dot. Measured biexciton binding energies and power dependence are in good agreement with values reported in the literature. The temperature dependence of the optical emission was investigated. The energy shows the characteristic decrease related to the shrinking of the semiconductor band gap, while the linewidth evolution is compatible with broadening due to coupling with acoustic and optical phonons. A statistics of biexciton binding energies over a dozen of dots was acquired and the results compared with single QD spectroscopy data available in the

  9. Mechanochemically synthesized sub-5 nm sized CuS quantum dots with high visible-light-driven photocatalytic activity

    Energy Technology Data Exchange (ETDEWEB)

    Li, Shun; Ge, Zhen-Hua [School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083 (China); Zhang, Bo-Ping, E-mail: bpzhang@ustb.edu.cn [School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083 (China); Yao, Yao [School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083 (China); Wang, Huan-Chun [School of Materials Science and Engineering, Tsinghua University, Beijing, 100084 (China); Yang, Jing; Li, Yan; Gao, Chao [School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083 (China); Lin, Yuan-Hua [School of Materials Science and Engineering, Tsinghua University, Beijing, 100084 (China)

    2016-10-30

    Highlights: • CuS quantum dots (<5 nm) were synthesized by mechanochemical ball milling. • Defects was observed in the CuS quantum dots. • They show good visible light photocatalytic activity as Fenton-like reagents. - Abstract: We report a simple mechanochemical ball milling method for synthesizing monodisperse CuS quantum dots (QDs) with sizes as small as sub-5 nm. The products were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS) and UV–vis spectroscopy. The CuS QDs exhibited excellent visible-light-driven photocatalytic activity and stability for degradation of Rodanmine B aqueous solution as Fenton-like reagents. Our study opens the opportunity to low-cost and facile synthesis of QDs in large scale for future industrial applications.

  10. Finite-size scaling of the entanglement entropy of the quantum Ising chain with homogeneous, periodically modulated and random couplings

    International Nuclear Information System (INIS)

    Iglói, Ferenc; Lin, Yu-Cheng

    2008-01-01

    Using free-fermionic techniques we study the entanglement entropy of a block of contiguous spins in a large finite quantum Ising chain in a transverse field, with couplings of different types: homogeneous, periodically modulated and random. We carry out a systematic study of finite-size effects at the quantum critical point, and evaluate subleading corrections both for open and for periodic boundary conditions. For a block corresponding to a half of a finite chain, the position of the maximum of the entropy as a function of the control parameter (e.g. the transverse field) can define the effective critical point in the finite sample. On the basis of homogeneous chains, we demonstrate that the scaling behavior of the entropy near the quantum phase transition is in agreement with the universality hypothesis, and calculate the shift of the effective critical point, which has different scaling behaviors for open and for periodic boundary conditions

  11. Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.

    Science.gov (United States)

    Watanabe, Hiroshi C; Kubillus, Maximilian; Kubař, Tomáš; Stach, Robert; Mizaikoff, Boris; Ishikita, Hiroshi

    2017-07-21

    In the condensed phase, quantum chemical properties such as many-body effects and intermolecular charge fluctuations are critical determinants of the solvation structure and dynamics. Thus, a quantum mechanical (QM) molecular description is required for both solute and solvent to incorporate these properties. However, it is challenging to conduct molecular dynamics (MD) simulations for condensed systems of sufficient scale when adapting QM potentials. To overcome this problem, we recently developed the size-consistent multi-partitioning (SCMP) quantum mechanics/molecular mechanics (QM/MM) method and realized stable and accurate MD simulations, using the QM potential to a benchmark system. In the present study, as the first application of the SCMP method, we have investigated the structures and dynamics of Na + , K + , and Ca 2+ solutions based on nanosecond-scale sampling, a sampling 100-times longer than that of conventional QM-based samplings. Furthermore, we have evaluated two dynamic properties, the diffusion coefficient and difference spectra, with high statistical certainty. Furthermore the calculation of these properties has not previously been possible within the conventional QM/MM framework. Based on our analysis, we have quantitatively evaluated the quantum chemical solvation effects, which show distinct differences between the cations.

  12. Cluster size influence on the survivability of Rhipicephalus Boophilus microplus larvae under low relative humidity stress

    Science.gov (United States)

    Low relative humidity (RH) levels (=63%) have been previously shown to be a determining factor in the survival of southern cattle fever tick, Rhipicephalus microplus, larvae, regardless of temperature. Supporting this observation, large larval clusters can retain more water than isolated larvae. Th...

  13. Inhibition of quantum size effects from surface dangling bonds: The first principles study on different morphology SiC nanowires

    Science.gov (United States)

    Li, Yan-Jing; Li, Shu-Long; Gong, Pei; Li, Ya-Lin; Fang, Xiao-Yong; Jia, Ya-Hui; Cao, Mao-Sheng

    2018-06-01

    In recent years, we investigated the structure and photoelectric properties of Silicon carbide nanowires (SiCNWs) with different morphologies and sizes by using the first-principle in density functional theory, and found a phenomenon that is opposite to quantum size effect, namely, the band gap of nanowires increases with the increase of the diameter. To reveal the nature of this phenomenon, we further carry out the passivation of SiCNWs. The results show that the hydrogenated SiCNWs are direct band gap semiconductors, and the band gap decreases with the diameter increasing, which indicates the dangling bonds of the SiCNWs suppress its quantum size effect. The optical properties of SiCNWs with different diameters before and after hydrogenated are compared, we found that these surface dangling bonds lead to spectral shift which is different with quantum size effect of SiCNWs. These results have potential scientific value to deepen the understanding of the photoelectric properties of SiCNWs and to promote the development of optoelectronic devices.

  14. Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O) n=1-5 clusters.

    Science.gov (United States)

    Linton, Kirsty A; Wright, Timothy G; Besley, Nicholas A

    2018-03-13

    Quantum chemical methods including Møller-Plesset perturbation (MP2) theory and density functional theory (DFT) have been used to study the structure, spectroscopy and reactivity of NO + (H 2 O) n =1-5 clusters. MP2/6-311++G** calculations are shown to describe the structure and spectroscopy of the clusters well. DFT calculations with exchange-correlation functionals with a low fraction of Hartree-Fock exchange give a binding energy of NO + (H 2 O) that is too high and incorrectly predict the lowest energy structure of NO + (H 2 O) 2 , and this error may be associated with a delocalization of charge onto the water molecule directly binding to NO + Ab initio molecular dynamics (AIMD) simulations were performed to study the NO + (H 2 O) 5 [Formula: see text] H + (H 2 O) 4 + HONO reaction to investigate the formation of HONO from NO + (H 2 O) 5 Whether an intracluster reaction to form HONO is observed depends on the level of electronic structure theory used. Of note is that methods that accurately describe the relative energies of the product and reactant clusters did not show reactions on the timescales studied. This suggests that in the upper atmosphere the reaction may occur owing to the energy present in the NO + (H 2 O) 5 complex following its formation.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

  15. Solid oxide fuel cell anode image segmentation based on a novel quantum-inspired fuzzy clustering

    Science.gov (United States)

    Fu, Xiaowei; Xiang, Yuhan; Chen, Li; Xu, Xin; Li, Xi

    2015-12-01

    High quality microstructure modeling can optimize the design of fuel cells. For three-phase accurate identification of Solid Oxide Fuel Cell (SOFC) microstructure, this paper proposes a novel image segmentation method on YSZ/Ni anode Optical Microscopic (OM) images. According to Quantum Signal Processing (QSP), the proposed approach exploits a quantum-inspired adaptive fuzziness factor to adaptively estimate the energy function in the fuzzy system based on Markov Random Filed (MRF). Before defuzzification, a quantum-inspired probability distribution based on distance and gray correction is proposed, which can adaptively adjust the inaccurate probability estimation of uncertain points caused by noises and edge points. In this study, the proposed method improves accuracy and effectiveness of three-phase identification on the micro-investigation. It provides firm foundation to investigate the microstructural evolution and its related properties.

  16. Clustering ERP implementation project activities: a foundation for project size definition

    NARCIS (Netherlands)

    Janssens, G.; Kusters, R.J.; Heemstra, F.J.; Sadiq, A.; Reichert, M.; Schultz, K.; Trienekens, J.J.M.; Moller, C.; Kusters, R.J.

    2007-01-01

    The size of an ERP project can be a useful measurement for predicting the effort needed to complete an ERP implementation project. Because this measurement does not exist, research is needed to find a set of variables which can define the size of an ERP implementation project. This paper shows 21

  17. A spectral clustering search algorithm for predicting shallow landslide size and location

    Science.gov (United States)

    Dino Bellugi; David G. Milledge; William E. Dietrich; Jim A. McKean; J. Taylor Perron; Erik B. Sudderth; Brian Kazian

    2015-01-01

    The potential hazard and geomorphic significance of shallow landslides depend on their location and size. Commonly applied one-dimensional stability models do not include lateral resistances and cannot predict landslide size. Multi-dimensional models must be applied to specific geometries, which are not known a priori, and testing all possible geometries is...

  18. Understanding the cluster randomised crossover design: a graphical illustraton of the components of variation and a sample size tutorial.

    Science.gov (United States)

    Arnup, Sarah J; McKenzie, Joanne E; Hemming, Karla; Pilcher, David; Forbes, Andrew B

    2017-08-15

    In a cluster randomised crossover (CRXO) design, a sequence of interventions is assigned to a group, or 'cluster' of individuals. Each cluster receives each intervention in a separate period of time, forming 'cluster-periods'. Sample size calculations for CRXO trials need to account for both the cluster randomisation and crossover aspects of the design. Formulae are available for the two-period, two-intervention, cross-sectional CRXO design, however implementation of these formulae is known to be suboptimal. The aims of this tutorial are to illustrate the intuition behind the design; and provide guidance on performing sample size calculations. Graphical illustrations are used to describe the effect of the cluster randomisation and crossover aspects of the design on the correlation between individual responses in a CRXO trial. Sample size calculations for binary and continuous outcomes are illustrated using parameters estimated from the Australia and New Zealand Intensive Care Society - Adult Patient Database (ANZICS-APD) for patient mortality and length(s) of stay (LOS). The similarity between individual responses in a CRXO trial can be understood in terms of three components of variation: variation in cluster mean response; variation in the cluster-period mean response; and variation between individual responses within a cluster-period; or equivalently in terms of the correlation between individual responses in the same cluster-period (within-cluster within-period correlation, WPC), and between individual responses in the same cluster, but in different periods (within-cluster between-period correlation, BPC). The BPC lies between zero and the WPC. When the WPC and BPC are equal the precision gained by crossover aspect of the CRXO design equals the precision lost by cluster randomisation. When the BPC is zero there is no advantage in a CRXO over a parallel-group cluster randomised trial. Sample size calculations illustrate that small changes in the specification of

  19. Size-based emphysema cluster analysis on low attenuation area in 3D volumetric CT: comparison with pulmonary functional test

    Science.gov (United States)

    Lee, Minho; Kim, Namkug; Lee, Sang Min; Seo, Joon Beom; Oh, Sang Young

    2015-03-01

    To quantify low attenuation area (LAA) of emphysematous regions according to cluster size in 3D volumetric CT data of chronic obstructive pulmonary disease (COPD) patients and to compare these indices with their pulmonary functional test (PFT). Sixty patients with COPD were scanned by a more than 16-multi detector row CT scanner (Siemens Sensation 16 and 64) within 0.75mm collimation. Based on these LAA masks, a length scale analysis to estimate each emphysema LAA's size was performed as follows. At first, Gaussian low pass filter from 30mm to 1mm kernel size with 1mm interval on the mask was performed from large to small size, iteratively. Centroid voxels resistant to the each filter were selected and dilated by the size of the kernel, which was regarded as the specific size emphysema mask. The slopes of area and number of size based LAA (slope of semi-log plot) were analyzed and compared with PFT. PFT parameters including DLco, FEV1, and FEV1/FVC were significantly (all p-value< 0.002) correlated with the slopes (r-values; -0.73, 0.54, 0.69, respectively) and EI (r-values; -0.84, -0.60, -0.68, respectively). In addition, the D independently contributed regression for FEV1 and FEV1/FVC (adjust R sq. of regression study: EI only, 0.70, 0.45; EI and D, 0.71, 0.51, respectively). By the size based LAA segmentation and analysis, we evaluated the Ds of area, number, and distribution of size based LAA, which would be independent factors for predictor of PFT parameters.

  20. Study of band gap and determination of size of PbS quantum dots synthesized by colloidal solution

    Directory of Open Access Journals (Sweden)

    M. S. Ghamsari

    2005-03-01

    Full Text Available   PbS semiconductor non-crystals have been synthesized in order to study the modification of their electronic structures and optical properties in relation to their size. The synthesis has been carried out by using the techniques of colloidal chemistry. Strong quantum confinement behavior has been observed based on the analysis of optical spectra of these particles. The average particle size approximated by x-ray line width and hyperbolic band model calculation. Heterogeneous broadening of optical spectrum is studied finally.

  1. Quantum-dot size and thin-film dielectric constant: precision measurement and disparity with simple models.

    Science.gov (United States)

    Grinolds, Darcy D W; Brown, Patrick R; Harris, Daniel K; Bulovic, Vladimir; Bawendi, Moungi G

    2015-01-14

    We study the dielectric constant of lead sulfide quantum dot (QD) films as a function of the volume fraction of QDs by varying the QD size and keeping the ligand constant. We create a reliable QD sizing curve using small-angle X-ray scattering (SAXS), thin-film SAXS to extract a pair-distribution function for QD spacing, and a stacked-capacitor geometry to measure the capacitance of the thin film. Our data support a reduced dielectric constant in nanoparticles.

  2. Size and Structure of Cytochrome-c bound to Gold nano-clusters ...

    Indian Academy of Sciences (India)

    CATHERINE GHOSH

    Addition of ethanol causes partial restoration of ellipticity and hence, structure of Cyt C. FCS data indicate that size (hydrodynamic ... of attention recently because of their photo-stability, ... led to selective killing of the breast cancer cells.14 The.

  3. High sintering resistance of size-selected platinum cluster catalysts by suppressed ostwald ripening

    DEFF Research Database (Denmark)

    Wettergren, Kristina; Schweinberger, Florian F.; Deiana, Davide

    2014-01-01

    on different supports exhibit remarkable intrinsic sintering resistance even under reaction conditions. The observed stability is related to suppression of Ostwald ripening by elimination of its main driving force via size-selection. This study thus constitutes a general blueprint for the rational design...... of sintering resistant catalyst systems and for efficient experimental strategies to determine sintering mechanisms. Moreover, this is the first systematic experimental investigation of sintering processes in nanoparticle systems with an initially perfectly monomodal size distribution under ambient conditions....

  4. Quantum

    CERN Document Server

    Al-Khalili, Jim

    2003-01-01

    In this lively look at quantum science, a physicist takes you on an entertaining and enlightening journey through the basics of subatomic physics. Along the way, he examines the paradox of quantum mechanics--beautifully mathematical in theory but confoundingly unpredictable in the real world. Marvel at the Dual Slit experiment as a tiny atom passes through two separate openings at the same time. Ponder the peculiar communication of quantum particles, which can remain in touch no matter how far apart. Join the genius jewel thief as he carries out a quantum measurement on a diamond without ever touching the object in question. Baffle yourself with the bizzareness of quantum tunneling, the equivalent of traveling partway up a hill, only to disappear then reappear traveling down the opposite side. With its clean, colorful layout and conversational tone, this text will hook you into the conundrum that is quantum mechanics.

  5. Application of a parallel genetic algorithm to the global optimization of medium-sized Au-Pd sub-nanometre clusters

    Science.gov (United States)

    Hussein, Heider A.; Demiroglu, Ilker; Johnston, Roy L.

    2018-02-01

    To contribute to the discussion of the high activity and reactivity of Au-Pd system, we have adopted the BPGA-DFT approach to study the structural and energetic properties of medium-sized Au-Pd sub-nanometre clusters with 11-18 atoms. We have examined the structural behaviour and stability as a function of cluster size and composition. The study suggests 2D-3D crossover points for pure Au clusters at 14 and 16 atoms, whereas pure Pd clusters are all found to be 3D. For Au-Pd nanoalloys, the role of cluster size and the influence of doping were found to be extensive and non-monotonic in altering cluster structures. Various stability criteria (e.g. binding energies, second differences in energy, and mixing energies) are used to evaluate the energetics, structures, and tendency of segregation in sub-nanometre Au-Pd clusters. HOMO-LUMO gaps were calculated to give additional information on cluster stability and a systematic homotop search was used to evaluate the energies of the generated global minima of mono-substituted clusters and the preferred doping sites, as well as confirming the validity of the BPGA-DFT approach.

  6. Design and capabilities of an experimental setup based on magnetron sputtering for formation and deposition of size-selected metal clusters on ultra-clean surfaces

    DEFF Research Database (Denmark)

    Hartmann, Hannes; Popok, Vladimir; Barke, Ingo

    2012-01-01

    The design and performance of an experimental setup utilizing a magnetron sputtering source for production of beams of ionized size-selected clusters for deposition in ultra-high vacuum is described. For the case of copper cluster formation the influence of different source parameters is studied...

  7. Piezoelectric polarization and quantum size effects on the vertical transport in AlGaN/GaN resonant tunneling diodes

    International Nuclear Information System (INIS)

    Dakhlaoui, H; Almansour, S

    2016-01-01

    In this work, the electronic properties of resonant tunneling diodes (RTDs) based on GaN-Al x Ga (1−x) N double barriers are investigated by using the non-equilibrium Green functions formalism (NEG). These materials each present a wide conduction band discontinuity and a strong internal piezoelectric field, which greatly affect the electronic transport properties. The electronic density, the transmission coefficient, and the current–voltage characteristics are computed with considering the spontaneous and piezoelectric polarizations. The influence of the quantum size on the transmission coefficient is analyzed by varying GaN quantum well thickness, Al x Ga (1−x) N width, and the aluminum concentration x Al . The results show that the transmission coefficient more strongly depends on the thickness of the quantum well than the barrier; it exhibits a series of resonant peaks and valleys as the quantum well width increases. In addition, it is found that the negative differential resistance (NDR) in the current–voltage ( I – V) characteristic strongly depends on aluminum concentration x Al . It is shown that the peak-to-valley ratio (PVR) increases with x Al value decreasing. These findings open the door for developing vertical transport nitrides-based ISB devices such as THz lasers and detectors. (paper)

  8. Location and Size Planning of Distributed Photovoltaic Generation in Distribution network System Based on K-means Clustering Analysis

    Science.gov (United States)

    Lu, Siqi; Wang, Xiaorong; Wu, Junyong

    2018-01-01

    The paper presents a method to generate the planning scenarios, which is based on K-means clustering analysis algorithm driven by data, for the location and size planning of distributed photovoltaic (PV) units in the network. Taken the power losses of the network, the installation and maintenance costs of distributed PV, the profit of distributed PV and the voltage offset as objectives and the locations and sizes of distributed PV as decision variables, Pareto optimal front is obtained through the self-adaptive genetic algorithm (GA) and solutions are ranked by a method called technique for order preference by similarity to an ideal solution (TOPSIS). Finally, select the planning schemes at the top of the ranking list based on different planning emphasis after the analysis in detail. The proposed method is applied to a 10-kV distribution network in Gansu Province, China and the results are discussed.

  9. Quantum Monte-Carlo programming for atoms, molecules, clusters, and solids

    International Nuclear Information System (INIS)

    Schattke, Wolfgang; Diez Muino, Ricardo

    2013-01-01

    This is a book that initiates the reader into the basic concepts and practical applications of Quantum Monte Carlo. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum Monte Carlo scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. In between, several intermediate steps are introduced, including the Hydrogen molecule (2 electrons), the Lithium atom (3 electrons) and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The book is unique, because it provides both theory and numerical programs. It pedagogically explains how to transfer into computational tools what is usually described in a theoretical textbook. It also includes the detailed physical understanding of methodology that cannot be found in a code manual. The combination of both aspects allows the reader to assimilate the fundamentals of Quantum Monte Carlo not only by reading but also by practice.

  10. Refined tropical curve counts and canonical bases for quantum cluster algebras

    DEFF Research Database (Denmark)

    Mandel, Travis

    We express the (quantizations of the) Gross-Hacking-Keel-Kontsevich canonical bases for cluster algebras in terms of certain (Block-Göttsche) weighted counts of tropical curves. In the process, we obtain via scattering diagram techniques a new invariance result for these Block-Göttsche counts....

  11. Low PIP2 molar fractions induce nanometer size clustering in giant unilamellar vesicles containing POPC

    DEFF Research Database (Denmark)

    Salvemini, Iyrri; Gaua, D.; Reid, J.

    2014-01-01

    generalized polarization function (GP) with unlabeled PIP2 and single point fluorescence correlation spectroscopy and brightness analysis of various BODIPY labeled PIP2 to determine the presence of clusters in the membrane of giant unilamellar vesicles (GUVs) made of 1-palmitoyl-2-oleoyl-sn-glycero-3......-phosphocholine (POPC) or a mixture of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), sphingomyelin and cholesterol. We determined the number of freely diffusing fluorescent BODIPY molecules in the membrane and found that in GUVs containing various amounts of labeled PIP2, this number was significantly lower...... than in GUVs made with the control BODIPY labeled hexadecyl phosphatidylcholine (BODIPY-HPC). Also, we noted an increase in brightness of the labeled PIP2 particles with increasing labeled PIP2 molar fraction. Together with the observed change in LAURDAN GP with increasing molar fraction of unlabeled...

  12. Finite Size Effects in Chemical Bonding: From Small Clusters to Solids

    DEFF Research Database (Denmark)

    Kleis, Jesper; Greeley, Jeffrey Philip; Romero, N. A.

    2011-01-01

    We address the fundamental question of which size a metallic nano-particle needs to have before its surface chemical properties can be considered to be those of a solid, rather than those of a large molecule. Calculations of adsorption energies for carbon monoxide and oxygen on a series of gold...

  13. MSINDO quantum chemical modeling study of water molecule adsorption at nano-sized anatase TiO2 surfaces

    International Nuclear Information System (INIS)

    Wahab, Hilal S.; Bredow, Thomas; Aliwi, Salah M.

    2008-01-01

    In this work, we studied the adsorption of water molecule onto the (1 0 0), (0 1 0) and (0 0 1) surfaces of nano-sized anatase TiO 2 with semiempirical SCF MO method, MSINDO. The anatase TiO 2 particles are modeled with free clusters (TiO 2 ) n, where n = 20-80. Whereas, the surfaces have been modeled with two saturated clusters, Ti 21 O 58 H 32 and Ti 36 O 90 H 36 . The surface lattice fivefold coordinated titanium atoms (Ti 5C ), which represent the Lewis acid sites, are selected as adsorption centers. We also investigated the effect of TiO 2 cluster size on the computed band gap energy. Results reveal that the electronic properties of a cluster in the lowest excited state differ from that of the ground state. Furthermore, the MSINDO band gap energies of 3.68-3.77 eV for the anatase TiO 2 are in a fair accordance with other literature data. In agreement with other computational and experimental studies, the dissociated form of water molecule adsorption on anatase TiO 2 surfaces is always more stabilized than the molecular form

  14. Rapid Convergence of Energy and Free Energy Profiles with Quantum Mechanical Size in Quantum Mechanical-Molecular Mechanical Simulations of Proton Transfer in DNA.

    Science.gov (United States)

    Das, Susanta; Nam, Kwangho; Major, Dan Thomas

    2018-03-13

    In recent years, a number of quantum mechanical-molecular mechanical (QM/MM) enzyme studies have investigated the dependence of reaction energetics on the size of the QM region using energy and free energy calculations. In this study, we revisit the question of QM region size dependence in QM/MM simulations within the context of energy and free energy calculations using a proton transfer in a DNA base pair as a test case. In the simulations, the QM region was treated with a dispersion-corrected AM1/d-PhoT Hamiltonian, which was developed to accurately describe phosphoryl and proton transfer reactions, in conjunction with an electrostatic embedding scheme using the particle-mesh Ewald summation method. With this rigorous QM/MM potential, we performed rather extensive QM/MM sampling, and found that the free energy reaction profiles converge rapidly with respect to the QM region size within ca. ±1 kcal/mol. This finding suggests that the strategy of QM/MM simulations with reasonably sized and selected QM regions, which has been employed for over four decades, is a valid approach for modeling complex biomolecular systems. We point to possible causes for the sensitivity of the energy and free energy calculations to the size of the QM region, and potential implications.

  15. Acoustic Cluster Therapy: In Vitro and Ex Vivo Measurement of Activated Bubble Size Distribution and Temporal Dynamics.

    Science.gov (United States)

    Healey, Andrew John; Sontum, Per Christian; Kvåle, Svein; Eriksen, Morten; Bendiksen, Ragnar; Tornes, Audun; Østensen, Jonny

    2016-05-01

    Acoustic cluster technology (ACT) is a two-component, microparticle formulation platform being developed for ultrasound-mediated drug delivery. Sonazoid microbubbles, which have a negative surface charge, are mixed with micron-sized perfluoromethylcyclopentane droplets stabilized with a positively charged surface membrane to form microbubble/microdroplet clusters. On exposure to ultrasound, the oil undergoes a phase change to the gaseous state, generating 20- to 40-μm ACT bubbles. An acoustic transmission technique is used to measure absorption and velocity dispersion of the ACT bubbles. An inversion technique computes bubble size population with temporal resolution of seconds. Bubble populations are measured both in vitro and in vivo after activation within the cardiac chambers of a dog model, with catheter-based flow through an extracorporeal measurement flow chamber. Volume-weighted mean diameter in arterial blood after activation in the left ventricle was 22 μm, with no bubbles >44 μm in diameter. After intravenous administration, 24.4% of the oil is activated in the cardiac chambers. Copyright © 2016 World Federation for Ultrasound in Medicine & Biology. Published by Elsevier Inc. All rights reserved.

  16. Long term simulation of point defect cluster size distributions from atomic displacement cascades in Fe70Cr20Ni10

    International Nuclear Information System (INIS)

    Souidi, A.; Hou, M.; Becquart, C.S.; Domain, C.; De Backer, A.

    2015-01-01

    We have used an Object Kinetic Monte Carlo (OKMC) model to simulate the long term evolution of the primary damage in Fe 70 Cr 20 Ni 10 alloys. The mean number of Frenkel pairs created by different Primary Knocked on Atoms (PKA) was estimated by Molecular Dynamics using a ternary EAM potential developed in the framework of the PERFORM-60 European project. This number was then used to obtain the vacancy–interstitial recombination distance required in the calculation of displacement cascades in the Binary Collision Approximation (BCA) with code MARLOWE (Robinson, 1989). The BCA cascades have been generated in the 10–100 keV range with the MARLOWE code and two different screened Coulomb potentials, namely, the Molière approximation to the Thomas–Fermi potential and the so-called “Universal” potential by Ziegler, Biersack and Littmark (ZBL). These cascades have been used as input to the OKMC code LAKIMOCA (Domain et al., 2004), with a set of parameters for describing the mobility of point defect clusters based on ab initio calculations and experimental data. The cluster size distributions have been estimated for irradiation doses of 0.1 and 1 dpa, and a dose rate of 10 −7 dpa/s at 600 K. We demonstrate that, like in the case of BCC iron, cluster size distributions in the long term are independent of the cascade energy and that the recursive cascade model suggested for BCC iron in Souidi et al. (2011) also applies to FCC Fe 70 Cr 20 Ni 10. The results also show that the influence of the BCA potential is sizeable but the qualitative correspondence in the predicted long term evolution is excellent

  17. Minimization of Ion-Solvent Clusters in Gel Electrolytes Containing Graphene Oxide Quantum Dots for Lithium-Ion Batteries.

    Science.gov (United States)

    Chen, Yen-Ming; Hsu, Shih-Ting; Tseng, Yu-Hsien; Yeh, Te-Fu; Hou, Sheng-Shu; Jan, Jeng-Shiung; Lee, Yuh-Lang; Teng, Hsisheng

    2018-03-01

    This study uses graphene oxide quantum dots (GOQDs) to enhance the Li + -ion mobility of a gel polymer electrolyte (GPE) for lithium-ion batteries (LIBs). The GPE comprises a framework of poly(acrylonitrile-co-vinylacetate) blended with poly(methyl methacrylate) and a salt LiPF 6 solvated in carbonate solvents. The GOQDs, which function as acceptors, are small (3-11 nm) and well dispersed in the polymer framework. The GOQDs suppress the formation of ion-solvent clusters and immobilize PF6- anions, affording the GPE a high ionic conductivity and a high Li + -ion transference number (0.77). When assembled into Li|electrolyte|LiFePO 4 batteries, the GPEs containing GOQDs preserve the battery capacity at high rates (up to 20 C) and exhibit 100% capacity retention after 500 charge-discharge cycles. Smaller GOQDs are more effective in GPE performance enhancement because of the higher dispersion of QDs. The minimization of both the ion-solvent clusters and degree of Li + -ion solvation in the GPEs with GOQDs results in even plating and stripping of the Li-metal anode; therefore, Li dendrite formation is suppressed during battery operation. This study demonstrates a strategy of using small GOQDs with tunable properties to effectively modulate ion-solvent coordination in GPEs and thus improve the performance and lifespan of LIBs. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Vlcek, Lukas [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Uhlik, Filip [Charles Univ., Prague (Czech Republic); Moucka, Filip [Purkinje Univ. (Czech Republic); Nezbeda, Ivo [Purkinje Univ. (Czech Republic); Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic); Chialvo, Ariel A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2015-12-16

    We evaluate the ability of selected classical molecular models to describe the thermodynamic and structural aspects of gas-phase hydration of alkali halide ions and the formation of small water clusters. To understand the effect of many-body interactions (polarization) and charge penetration effects on the accuracy of a force field, we perform Monte Carlo simulations with three rigid water models using different functional forms to account for these effects: (i) point charge non-polarizable SPC/E, (ii) Drude point charge polarizable SWM4- DP, and (iii) Drude Gaussian charge polarizable BK3. Model predictions are compared with experimental Gibbs free energies and enthalpies of ion hydration, and with microscopic structural properties obtained from quantum DFT calculations. We find that all three models provide comparable predictions for pure water clusters and cation hydration, but differ significantly in their description of anion hydration. None of the investigated classical force fields can consistently and quantitatively reproduce the experimental gas phase hydration thermodynamics. The outcome of this study highlights the relation between the functional form that describes the effective intermolecular interactions and the accuracy of the resulting ion hydration properties.

  19. Indium clustering in a-plane InGaN quantum wells as evidenced by atom probe tomography

    International Nuclear Information System (INIS)

    Tang, Fengzai; Zhu, Tongtong; Oehler, Fabrice; Fu, Wai Yuen; Griffiths, James T.; Massabuau, Fabien C.-P.; Kappers, Menno J.; Oliver, Rachel A.; Martin, Tomas L.; Bagot, Paul A. J.; Moody, Michael P.

    2015-01-01

    Atom probe tomography (APT) has been used to characterize the distribution of In atoms within non-polar a-plane InGaN quantum wells (QWs) grown on a GaN pseudo-substrate produced using epitaxial lateral overgrowth. Application of the focused ion beam microscope enabled APT needles to be prepared from the low defect density regions of the grown sample. A complementary analysis was also undertaken on QWs having comparable In contents grown on polar c-plane sample pseudo-substrates. Both frequency distribution and modified nearest neighbor analyses indicate a statistically non-randomized In distribution in the a-plane QWs, but a random distribution in the c-plane QWs. This work not only provides insights into the structure of non-polar a-plane QWs but also shows that APT is capable of detecting as-grown nanoscale clustering in InGaN and thus validates the reliability of earlier APT analyses of the In distribution in c-plane InGaN QWs which show no such clustering

  20. Indium clustering in a-plane InGaN quantum wells as evidenced by atom probe tomography

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Fengzai; Zhu, Tongtong; Oehler, Fabrice; Fu, Wai Yuen; Griffiths, James T.; Massabuau, Fabien C.-P.; Kappers, Menno J.; Oliver, Rachel A., E-mail: rao28@cam.ac.uk [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Martin, Tomas L.; Bagot, Paul A. J.; Moody, Michael P., E-mail: michael.moody@materials.ox.ac.uk [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom)

    2015-02-16

    Atom probe tomography (APT) has been used to characterize the distribution of In atoms within non-polar a-plane InGaN quantum wells (QWs) grown on a GaN pseudo-substrate produced using epitaxial lateral overgrowth. Application of the focused ion beam microscope enabled APT needles to be prepared from the low defect density regions of the grown sample. A complementary analysis was also undertaken on QWs having comparable In contents grown on polar c-plane sample pseudo-substrates. Both frequency distribution and modified nearest neighbor analyses indicate a statistically non-randomized In distribution in the a-plane QWs, but a random distribution in the c-plane QWs. This work not only provides insights into the structure of non-polar a-plane QWs but also shows that APT is capable of detecting as-grown nanoscale clustering in InGaN and thus validates the reliability of earlier APT analyses of the In distribution in c-plane InGaN QWs which show no such clustering.

  1. A quantum secure direct communication protocol based on a five-particle cluster state and classical XOR operation

    International Nuclear Information System (INIS)

    Li Jian; Song Danjie; Guo Xiaojing; Jing Bo

    2012-01-01

    In order to transmit secure messages, a quantum secure direct communication protocol based on a five-particle cluster state and classical XOR operation is presented. The five-particle cluster state is used to detect eavesdroppers, and the classical XOR operation serving as a one-time-pad is used to ensure the security of the protocol. In the security analysis, the entropy theory method is introduced, and three detection strategies are compared quantitatively by using the constraint between the information that the eavesdroppers can obtain and the interference introduced. If the eavesdroppers intend to obtain all the information, the detection rate of the original ping-pong protocol is 50%; the second protocol, using two particles of the Einstein-Podolsky-Rosen pair as detection particles, is also 50%; while the presented protocol is 89%. Finally, the security of the proposed protocol is discussed, and the analysis results indicate that the protocol in this paper is more secure than the other two. (authors)

  2. Size and composition-controlled fabrication of VO2 nanocrystals by terminated cluster growth

    Energy Technology Data Exchange (ETDEWEB)

    Anders, Andre; Slack, Jonathan

    2013-05-14

    A physical vapor deposition-based route for the fabrication of VO2 nanoparticles is demonstrated, consisting of reactive sputtering and vapor condensation at elevated pressures. The oxidation of vanadium atoms is an efficient heterogeneous nucleation method, leading to high nanoparticle throughtput. Fine control of the nanoparticle size and composition is obtained. Post growth annealing leads to crystalline VO2 nanoparticles with optimum thermocromic and plasmonic properties.

  3. CdSe quantum dots co-sensitized TiO2 photoelectrodes: particle size dependent properties

    International Nuclear Information System (INIS)

    Prabakar, K; Minkyu, S; Inyoung, S; Heeje, K

    2010-01-01

    Cadmium selenide (CdSe) quantum dots (QDs) with different particle sizes have been used as an inorganic co-sensitizer in addition to organic dye for large band gap mesoporous TiO 2 dye sensitized solar cells. The QDs co-sensitized solar cells exhibited overall highest conversion efficiency of 3.65% at 1 sun irradiation for 3.3 nm particle size corresponding to a visible light absorption wavelength of 528 nm. The photovoltaic characteristics of CdSe QDs co-sensitized cells depend on the particle sizes rather than broad spectral light absorption as compared with CdSe QDs alone sensitized and standard dye-sensitized solar cells. Correlation between CdSe QDs adsorption on mesoporous TiO 2 surfaces and photoelectron injection into TiO 2 has been demonstrated. (fast track communication)

  4. EVOLUTION AND DISTRIBUTION OF MAGNETIC FIELDS FROM ACTIVE GALACTIC NUCLEI IN GALAXY CLUSTERS. II. THE EFFECTS OF CLUSTER SIZE AND DYNAMICAL STATE

    International Nuclear Information System (INIS)

    Xu Hao; Li Hui; Collins, David C.; Li, Shengtai; Norman, Michael L.

    2011-01-01

    Theory and simulations suggest that magnetic fields from radio jets and lobes powered by their central super massive black holes can be an important source of magnetic fields in the galaxy clusters. This is Paper II in a series of studies where we present self-consistent high-resolution adaptive mesh refinement cosmological magnetohydrodynamic simulations that simultaneously follow the formation of a galaxy cluster and evolution of magnetic fields ejected by an active galactic nucleus. We studied 12 different galaxy clusters with virial masses ranging from 1 x 10 14 to 2 x 10 15 M sun . In this work, we examine the effects of the mass and merger history on the final magnetic properties. We find that the evolution of magnetic fields is qualitatively similar to those of previous studies. In most clusters, the injected magnetic fields can be transported throughout the cluster and be further amplified by the intracluster medium (ICM) turbulence during the cluster formation process with hierarchical mergers, while the amplification history and the magnetic field distribution depend on the cluster formation and magnetism history. This can be very different for different clusters. The total magnetic energies in these clusters are between 4 x 10 57 and 10 61 erg, which is mainly decided by the cluster mass, scaling approximately with the square of the total mass. Dynamically older relaxed clusters usually have more magnetic fields in their ICM. The dynamically very young clusters may be magnetized weakly since there is not enough time for magnetic fields to be amplified.

  5. Cluster analysis as a method for determining size ranges for spinal implants: disc lumbar replacement prosthesis dimensions from magnetic resonance images.

    Science.gov (United States)

    Lei, Dang; Holder, Roger L; Smith, Francis W; Wardlaw, Douglas; Hukins, David W L

    2006-12-01

    Statistical analysis of clinical radiologic data. To develop an objective method for finding the number of sizes for a lumbar disc replacement. Cluster analysis is a well-established technique for sorting observations into clusters so that the "similarity level" is maximal if they belong to the same cluster and minimal otherwise. Magnetic resonance scans from 69 patients, with no abnormal discs, yielded 206 sagittal and transverse images of 206 discs (levels L3-L4-L5-S1). Anteroposterior and lateral dimensions were measured from vertebral margins on transverse images; disc heights were measured from sagittal images. Hierarchical cluster analysis was performed to determine the number of clusters followed by nonhierarchical (K-means) cluster analysis. Discriminant analysis was used to determine how well the clusters could be used to classify an observation. The most successful method of clustering the data involved the following parameters: anteroposterior dimension; lateral dimension (both were the mean of results from the superior and inferior margins of a vertebral body, measured on transverse images); and maximum disc height (from a midsagittal image). These were grouped into 7 clusters so that a discriminant analysis was capable of correctly classifying 97.1% of the observations. The mean and standard deviations for the parameter values in each cluster were determined. Cluster analysis has been successfully used to find the dimensions of the minimum number of prosthesis sizes required to replace L3-L4 to L5-S1 discs; the range of sizes would enable them to be used at higher lumbar levels in some patients.

  6. Excited-state quantum phase transitions in systems with two degrees of freedom: II. Finite-size effects

    Energy Technology Data Exchange (ETDEWEB)

    Stránský, Pavel [Institute of Particle and Nuclear Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, 18000 Prague (Czech Republic); Macek, Michal [Institute of Particle and Nuclear Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, 18000 Prague (Czech Republic); Center for Theoretical Physics, Sloane Physics Laboratory, Yale University, New Haven, CT 06520-8120 (United States); Leviatan, Amiram [Racah Institute of Physics, The Hebrew University, 91904 Jerusalem (Israel); Cejnar, Pavel, E-mail: pavel.cejnar@mff.cuni.cz [Institute of Particle and Nuclear Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, 18000 Prague (Czech Republic)

    2015-05-15

    This article extends our previous analysis Stránský et al. (2014) of Excited-State Quantum Phase Transitions (ESQPTs) in systems of dimension two. We focus on the oscillatory component of the quantum state density in connection with ESQPT structures accompanying a first-order ground-state transition. It is shown that a separable (integrable) system can develop rather strong finite-size precursors of ESQPT expressed as singularities in the oscillatory component of the state density. The singularities originate in effectively 1-dimensional dynamics and in some cases appear in multiple replicas with increasing excitation energy. Using a specific model example, we demonstrate that these precursors are rather resistant to proliferation of chaotic dynamics. - Highlights: • Oscillatory components of state density and spectral flow studied near ESQPTs. • Enhanced finite-size precursors of ESQPT caused by fully/partly separable dynamics. • These precursors appear due to criticality of a subsystem with lower dimension. • Separability-induced finite-size effects disappear in case of fully chaotic dynamics.

  7. The effects of charge, polymerization, and cluster size on the diffusivity of dissolved Si species in pore water

    Science.gov (United States)

    Yokoyama, Tadashi; Sakuma, Hiroshi

    2018-03-01

    Silicon (Si) is the most abundant cation in crustal rocks. The charge and degree of polymerization of dissolved Si significantly change depending on solution pH and Si concentration. We used molecular dynamics (MD) simulations to predict the self-diffusion coefficients of dissolved Si, DSi, for 15 monomeric and polymeric species at ambient temperature. The results showed that DSi decreased with increasing negative charge and increasing degree of polymerization. The relationship between DSi and charge (Z) can be expressed by DSi/10-6 = 2.0 + 9.8e0.47Z, and that between DSi and number of polymerization (NSi) by DSi/10-6 = 9.7/NSi0.56. The results also revealed that multiple Si molecules assembled into a cluster and D decreased as the cluster size increased. Experiments to evaluate the diffusivity of Si in pore water revealed that the diffusion coefficient decreased with increasing Si concentration, a result consistent with the MD simulations. Simulation results can now be used to quantitatively assess water-rock interactions and water-concrete reactions over a wide range of environmentally relevant conditions.

  8. The N2O activation by Rh5 clusters. A quantum chemistry study.

    Science.gov (United States)

    Olvera-Neria, Oscar; Avilés, Roberto; Francisco-Rodríguez, Héctor; Bertin, Virineya; García-Cruz, Raúl; González-Torres, Julio César; Poulain, Enrique

    2015-04-01

    Nitrous oxide (N2O) is a by-product of exhaust pipe gases treatment produced by motor vehicles. Therefore, the N2O reduction to N2 is necessary to meet the actual environmental legislation. The N2O adsorption and dissociation assisted by the square-based pyramidal Rh5 cluster was investigated using the density functional theory and the zero-order regular approximation (ZORA). The Rh5 sextet ground state is the most active in N2O dissociation, though the quartet and octet states are also active because they are degenerate. The Rh5 cluster spontaneously activates the N2─O cleavage, and the reaction is highly exothermic ca. -75 kcal mol(-1). The N2─O breaking is obtained for the geometrical arrangement that maximizes the overlap and electron transfers between the N2O and Rh5 frontier orbitals. The Rh5 high activity is due to the Rh 3d orbitals are located between the N2O HOMO and LUMO orbitals, which makes possible the interactions between them. In particular, the O 2p states strongly interact with Rh 3d orbitals, which finally weaken the N2─O bond. The electron transfer is from the Rh5 HOMO orbital to the N2O antibonding orbital.

  9. Two-dimensional quantum-corrected black hole in a finite size cavity

    International Nuclear Information System (INIS)

    Zaslavskii, O.B.

    2004-01-01

    We consider the gravitation-dilaton theory (not necessarily exactly solvable), whose potentials represent a generic linear combination of an exponential and linear functions of the dilaton. A black hole, arising in such theories, is supposed to be enclosed in a cavity, where it attains thermal equilibrium, whereas outside the cavity the field is in the Boulware state. We calculate quantum corrections to the Hawking temperature T H , with the contribution from the boundary taken into account. Vacuum polarization outside the shell tends to cool the system. We find that, for the shell to be in thermal equilibrium, it cannot be placed too close to the horizon. The quantum corrections to the mass due to vacuum polarization vanish in spite of nonzero quantum stresses. We discuss also the canonical boundary conditions and show that accounting for the finiteness of the system plays a crucial role in some theories (e.g., Callan-Giddings-Harvey-Strominger), where it enables us to define the stable canonical ensemble, whereas consideration in an infinite space would predict instability

  10. Dependence of the quantum speed limit on system size and control complexity

    Science.gov (United States)

    Lee, Juneseo; Arenz, Christian; Rabitz, Herschel; Russell, Benjamin

    2018-06-01

    We extend the work in 2017 New J. Phys. 19 103015 by deriving a lower bound for the minimum time necessary to implement a unitary transformation on a generic, closed quantum system with an arbitrary number of classical control fields. This bound is explicitly analyzed for a specific N-level system similar to those used to represent simple models of an atom, or the first excitation sector of a Heisenberg spin chain, both of which are of interest in quantum control for quantum computation. Specifically, it is shown that the resultant bound depends on the dimension of the system, and on the number of controls used to implement a specific target unitary operation. The value of the bound determined numerically, and an estimate of the true minimum gate time are systematically compared for a range of system dimension and number of controls; special attention is drawn to the relationship between these two variables. It is seen that the bound captures the scaling of the minimum time well for the systems studied, and quantitatively is correct in the order of magnitude.

  11. Improving charge transport in PbS quantum Dot to Al:ZnO layer by changing the size of Quantum dots in hybrid solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Mehrabian, Masood [Maragheh Univ. (Iran, Islamic Republic of). Faculty of Basic Science; Abdollahian, Parinaz [Maragheh Univ. (Iran, Islamic Republic of). Dept. of Materials Engineering

    2016-07-01

    PbS Quantum dots and P3HT are promising materials for photovoltaic applications due to their absorption in the NIR and visible region, respectively. Our previous experimental work showed that doping Al to ZnO lattice (Al:ZnO) could efficiently improve the cell performance. In this article, hybrid solar cells containing of two active areas with ITO/Al:ZnO/PbS QDs/P3HT and PCBM/Ag structure were fabricated and the effect of PbS QD size on photovoltaic properties was investigated. Optimised solar cell showed maximum power conversion efficiency of 2.45 % with short-circuit current of 9.36 mA/cm{sup 2} and open-circuit voltage of 0.59 V under 1 sun illumination (AM1.5).

  12. Size-controlled sensitivity and selectivity for the fluorometric detection of Ag+ by homocysteine capped CdTe quantum dots

    International Nuclear Information System (INIS)

    Jiao, Hangzhou; Liang, Zhenhua; Peng, Guihua; Zhang, Ling; Lin, Hengwei

    2014-01-01

    We have synthesized water dispersible CdTe quantum dots (QDs) in different sizes and with various capping reagents, and have studied the effects of their size on the sensitivity and selectivity in the fluorometric determination of metal ions, particularly of silver(I). It is found that an increase in the particle size of homocysteine-capped CdTe QDs from 1.7 nm to 3.3 nm and to 3.7 nm enhances both the sensitivity and selectivity of the determination of Ag(I) to give an ultimate limit of detection as low as 8.3 nM. This effect can partially be explained by the better passivation of surface traps on smaller sized QDs via adsorption of Ag(I), thereby decreasing the apparent detection efficiency. In addition, the presence of CdS in the CdTe QDs is likely to play a role. The study demonstrates that an improvement in sensing performance is accomplished by using QDs of fine-tuned particle sizes. Such effects are likely also to occur with other QD-based optical probes. (author)

  13. Synthesis, optical characterization, and size distribution determination by curve resolution methods of water-soluble CdSe quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Calink Indiara do Livramento; Carvalho, Melissa Souza; Raphael, Ellen; Ferrari, Jefferson Luis; Schiavon, Marco Antonio, E-mail: schiavon@ufsj.edu.br [Universidade Federal de Sao Joao del-Rei (UFSJ), MG (Brazil). Grupo de Pesquisa em Quimica de Materiais; Dantas, Clecio [Universidade Estadual do Maranhao (LQCINMETRIA/UEMA), Caxias, MA (Brazil). Lab. de Quimica Computacional Inorganica e Quimiometria

    2016-11-15

    In this work a colloidal approach to synthesize water-soluble CdSe quantum dots (QDs) bearing a surface ligand, such as thioglycolic acid (TGA), 3-mercaptopropionic acid (MPA), glutathione (GSH), or thioglycerol (TGH) was applied. The synthesized material was characterized by X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), UV-visible spectroscopy (UV-Vis), and fluorescence spectroscopy (PL). Additionally, a comparative study of the optical properties of different CdSe QDs was performed, demonstrating how the surface ligand affected crystal growth. The particles sizes were calculated from a polynomial function that correlates the particle size with the maximum fluorescence position. Curve resolution methods (EFA and MCR-ALS) were employed to decompose a series of fluorescence spectra to investigate the CdSe QDs size distribution and determine the number of fraction with different particle size. The results for the MPA-capped CdSe sample showed only two main fraction with different particle sizes with maximum emission at 642 and 686 nm. The calculated diameters from these maximum emission were, respectively, 2.74 and 3.05 nm. (author)

  14. Quantum chemical study of the interaction of elemental Hg with small neutral, anionic and cationic Aun (n = 1–6) clusters

    International Nuclear Information System (INIS)

    Siddiqui, Shamoon Ahmad; Bouarissa, Nadir; Rasheed, Tabish; Al-Assiri, M.S.

    2013-01-01

    Graphical abstract: Binding energies as a function of cluster size for Au n Hg, Au n Hg + and Au n Hg − complexes. Highlights: ► Hg adsorption of neutral and charged Au n (n = 1–6) clusters has been discussed. ► Size and charged state of cluster significantly affect the Hg adsorption. ► Transfer of electron mainly found from s orbital of Hg to s orbital of Au. - Abstract: Adsorption of elemental mercury (Hg) on small neutral, cationic and anionic gold clusters (Au n , n = 1–6) has been studied by using the density functional theory (DFT). Results of this investigation show that frontier molecular orbital theory is a useful tool to predict the selectivity of Hg adsorption. It is found that adsorption of Hg on neutral, cationic and anionic Au n (n = 1–6) clusters are thermodynamically favorable. The binding energies of Hg on the cationic Au n clusters are greater than those on the neutral and anionic clusters. Natural bond orbital (NBO) analysis indicates that the flow of electrons in the neutral and charged clusters is mainly due to the s orbitals of Hg and Au. Results of NBO analysis also indicate that the binding energy of Hg with Au n clusters is directly proportional to the charge transfer, i.e. greater is the charge transfer, higher is the binding energy

  15. Electromagnetic Saturation of Angstrom-Sized Quantum Barriers at Terahertz Frequencies

    Science.gov (United States)

    Bahk, Young-Mi; Kang, Bong Joo; Kim, Yong Seung; Kim, Joon-Yeon; Kim, Won Tae; Kim, Tae Yun; Kang, Taehee; Rhie, Jiyeah; Han, Sanghoon; Park, Cheol-Hwan; Rotermund, Fabian; Kim, Dai-Sik

    2015-09-01

    Metal-graphene-metal hybrid structures allow angstrom-scale van der Waals gaps, across which electron tunneling occurs. We squeeze terahertz electromagnetic waves through these λ /10 000 000 gaps, accompanied by giant field enhancements. Unprecedented transmission reduction of 97% is achieved with the transient voltage across the gap saturating at 5 V. Electron tunneling facilitated by the transient electric field strongly modifies the gap index, starting a self-limiting process related to the barrier height. Our work enables greater interplay between classical optics and quantum tunneling, and provides optical indices to the van der Waals gaps.

  16. Electromagnetic Saturation of Angstrom-Sized Quantum Barriers at Terahertz Frequencies.

    Science.gov (United States)

    Bahk, Young-Mi; Kang, Bong Joo; Kim, Yong Seung; Kim, Joon-Yeon; Kim, Won Tae; Kim, Tae Yun; Kang, Taehee; Rhie, Jiyeah; Han, Sanghoon; Park, Cheol-Hwan; Rotermund, Fabian; Kim, Dai-Sik

    2015-09-18

    Metal-graphene-metal hybrid structures allow angstrom-scale van der Waals gaps, across which electron tunneling occurs. We squeeze terahertz electromagnetic waves through these λ/10 000 000 gaps, accompanied by giant field enhancements. Unprecedented transmission reduction of 97% is achieved with the transient voltage across the gap saturating at 5 V. Electron tunneling facilitated by the transient electric field strongly modifies the gap index, starting a self-limiting process related to the barrier height. Our work enables greater interplay between classical optics and quantum tunneling, and provides optical indices to the van der Waals gaps.

  17. Cluster evolution and critical cluster sizes for the square and triangular lattice Ising models using lattice animals and Monte Carlo simulations

    NARCIS (Netherlands)

    Eising, G.; Kooi, B. J.

    2012-01-01

    Growth and decay of clusters at temperatures below T-c have been studied for a two-dimensional Ising model for both square and triangular lattices using Monte Carlo (MC) simulations and the enumeration of lattice animals. For the lattice animals, all unique cluster configurations with their internal

  18. Concentration and size dependence of peak wavelength shift on quantum dots in colloidal suspension

    Science.gov (United States)

    Rinehart, Benjamin S.; Cao, Caroline G. L.

    2016-08-01

    Quantum dots (QDs) are semiconductor nanocrystals that have significant advantages over organic fluorophores, including their extremely narrow Gaussian emission bands and broad absorption bands. Thus, QDs have a wide range of potential applications, such as in quantum computing, photovoltaic cells, biological sensing, and electronics. For these applications, aliasing provides a detrimental effect on signal identification efficiency. This can be avoided through characterization of the QD fluorescence signals. Characterization of the emissivity of CdTe QDs as a function of concentration (1 to 10 mg/ml aqueous) was conducted on 12 commercially available CdTe QDs (emission peaks 550 to 730 nm). The samples were excited by a 50-mW 405-nm laser with emission collected via a free-space CCD spectrometer. All QDs showed a redshift effect as concentration increased. On average, the CdTe QDs exhibited a maximum shift of +35.6 nm at 10 mg/ml and a minimum shift of +27.24 nm at 1 mg/ml, indicating a concentration dependence for shift magnitude. The concentration-dependent redshift function can be used to predict emission response as QD concentration is changed in a complex system.

  19. Conformationally averaged vertical detachment energy of finite size NO3(-)·nH2O clusters: a route connecting few to many.

    Science.gov (United States)

    Pathak, Arup Kumar; Samanta, Alok Kumar; Maity, Dilip Kumar

    2011-04-07

    We report conformationally averaged VDEs (VDE(w)(n)) for different sizes of NO(3)(-)·nH(2)O clusters calculated by using uncorrelated HF, correlated hybrid density functional (B3LYP, BHHLYP) and correlated ab intio (MP2 and CCSD(T)) theory. It is observed that the VDE(w)(n) at the B3LYP/6-311++G(d,p), B3LYP/Aug-cc-Pvtz and CCSD(T)/6-311++G(d,p) levels is very close to the experimentally measured VDE. It is shown that the use of calculated results of the conformationally averaged VDE for small-sized solvated negatively-charged clusters and a microscopic theory-based general expression for the same provides a route to obtain the VDE for a wide range of cluster sizes, including bulk.

  20. Ge/Si core/shell quantum dots in alumina: tuning the optical absorption by the core and shell size

    Directory of Open Access Journals (Sweden)

    Nekić Nikolina

    2017-03-01

    Full Text Available Ge/Si core/shell quantum dots (QDs recently received extensive attention due to their specific properties induced by the confinement effects of the core and shell structure. They have a type II confinement resulting in spatially separated charge carriers, the electronic structure strongly dependent on the core and shell size. Herein, the experimental realization of Ge/Si core/shell QDs with strongly tunable optical properties is demonstrated. QDs embedded in an amorphous alumina glass matrix are produced by simple magnetron sputtering deposition. In addition, they are regularly arranged within the matrix due to their self-assembled growth regime. QDs with different Ge core and Si shell sizes are made. These core/shell structures have a significantly stronger absorption compared to pure Ge QDs and a highly tunable absorption peak dependent on the size of the core and shell. The optical properties are in agreement with recent theoretical predictions showing the dramatic influence of the shell size on optical gap, resulting in 0.7 eV blue shift for only 0.4 nm decrease at the shell thickness. Therefore, these materials are very promising for light-harvesting applications.

  1. One-pot solvothermal synthesis of highly water-dispersible size-tunable functionalized magnetite nanocrystal clusters for lipase immobilization.

    Science.gov (United States)

    Zhu, Hao; Hou, Chen; Li, Yijing; Zhao, Guanghui; Liu, Xiao; Hou, Ke; Li, Yanfeng

    2013-07-01

    A facile one-pot synthesis of highly water-dispersible size-tunable magnetite (Fe3O4) nanocrystal clusters (MNCs) end-functionalized with amino or carboxyl groups by a modified solvothermal reduction reaction has been developed. Dopamine and 3,4-dihydroxyhydroxycinnamic acid were used for the first time as both a surfactant and interparticle linker in a polylol process for economical and environment-friendly purposes. Morphology, chemical composition, and magnetic properties of the prepared particles were investigated by several methods, including FESEM, TEM, XRD, XPS, Raman, FTIR, TGA, zeta potential, and VSM. The sizes of the particles could be easily tuned over a wide range from 175 to 500 nm by varying the surfactant concentration. Moreover, ethylene glycol/diethylene glycol (EG/DEG) solvent mixtures with different ratios could be used as reductants to obtain the particles with smaller sizes. The XRD data demonstrated that the surfactants restrained the crystal growth of the grains. The nanoparticles showed superior magnetic properties and high colloidal stability in water. The cytotoxicity results indicated the feasibility of using the synthesized nanocrystals in biology-related fields. To estimate the applicability of the obtained MNCs in biotechnology, Candida rugosa lipase was selected for the enzyme immobilization process. The immobilized lipase exhibited excellent thermal stability and reusability in comparison with the free enzyme. This novel strategy would simplify the reaction protocol and improve the efficiency of materials functionalization, thus offering new potential applications in biotechnology and organocatalysis. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Size-dependent binding energies and fine-structure splitting of excitonic complexes in single InAs/GaAs quantum dots

    International Nuclear Information System (INIS)

    Rodt, S.; Seguin, R.; Schliwa, A.; Guffarth, F.; Poetschke, K.; Pohl, U.W.; Bimberg, D.

    2007-01-01

    A systematic study of excitonic complexes confined in single InAs/GaAs quantum dots is presented. Emphasis is placed on the recombination energies of the excitonic complexes and on the fine-structure splitting of the bright exciton ground state. The values depend in a characteristic way on the size of the respective quantum dot which controls the number of bound hole states and the piezoelectric potential

  3. Analyzing indirect effects in cluster randomized trials. The effect of estimation method, number of groups and group sizes on accuracy and power.

    Directory of Open Access Journals (Sweden)

    Joop eHox

    2014-02-01

    Full Text Available Cluster randomized trials assess the effect of an intervention that is carried out at the group or cluster level. Ajzen’s theory of planned behaviour is often used to model the effect of the intervention as an indirect effect mediated in turn by attitude, norms and behavioural intention. Structural equation modelling (SEM is the technique of choice to estimate indirect effects and their significance. However, this is a large sample technique, and its application in a cluster randomized trial assumes a relatively large number of clusters. In practice, the number of clusters in these studies tends to be relatively small, e.g. much less than fifty. This study uses simulation methods to find the lowest number of clusters needed when multilevel SEM is used to estimate the indirect effect. Maximum likelihood estimation is compared to Bayesian analysis, with the central quality criteria being accuracy of the point estimate and the confidence interval. We also investigate the power of the test for the indirect effect. We conclude that Bayes estimation works well with much smaller cluster level sample sizes such as 20 cases than maximum likelihood estimation; although the bias is larger the coverage is much better. When only 5 to 10 clusters are available per treatment condition even with Bayesian estimation problems occur.

  4. Controlling the magic and normal sizes of white CdSe quantum dots

    Science.gov (United States)

    Su, Yu-Sheng; Chung, Shu-Ru

    2017-08-01

    In this study, we have demonstrated a facile chemical route to prepare CdSe QDs with white light emission, and the performance of white CdSe-based white light emitting diode (WLED) is also exploded. An organic oleic acid (OA) is used to form Cd-OA complex first and hexadecylamine (HDA) and 1-octadecene (ODE) is used as surfactants. Meanwhile, by varying the reaction time from 1 s to 60 min, CdSe QDs with white light can be obtained. The result shows that the luminescence spectra compose two obvious emission peaks and entire visible light from 400 to 700 nm, when the reaction time less than 10 min. The wide emission wavelength combine two particle sizes of CdSe, magic and normal, and the magic-CdSe has band-edge and surface-state emission, while normal size only possess band-edge emission. The TEM characterization shows that the two different sizes with diameter of 1.5 nm and 2.7 nm for magic and normal size CdSe QDs can be obtained when the reaction time is 4 min. We can find that the magic size of CdSe is produced when the reaction time is less than 3 min. In the time ranges from 3 to 10 min, two sizes of CdSe QDs are formed, and with QY from 20 to 60 %. Prolong the reaction time to 60 min, only normal size of CdSe QD can be observed due to the Ostwald repining, and its QYs is 8 %. Based on the results we can conclude that the two emission peaks are generated from the coexistence of magic size and normal size CdSe to form the white light QDs, and the QY and emission wavelength of CdSe QDs can be increased with prolonging reaction time. The sample reacts for 2 (QY 30 %), 4 (QY 32 %) and 60 min (QY 8 %) are choosing to mixes with transparent acrylic-based UV curable resin for WLED fabrication. The Commission International d'Eclairage (CIE) chromaticity, color rendering index (CRI), and luminous efficacy for magic, mix, and normal size CdSe are (0.49, 0.44), 81, 1.5 lm/W, (0.35, 0.30), 86, 1.9 lm/W, and (0.39, 0.25), 40, 0.3 lm/W, respectively.

  5. Electronic states in crystals of finite size quantum confinement of bloch waves

    CERN Document Server

    Ren, Shang Yuan

    2017-01-01

    This book presents an analytical theory of the electronic states in ideal low dimensional systems and finite crystals based on a differential equation theory approach. It provides precise and fundamental understandings on the electronic states in ideal low-dimensional systems and finite crystals, and offers new insights into some of the basic problems in low-dimensional systems, such as the surface states and quantum confinement effects, etc., some of which are quite different from what is traditionally believed in the solid state physics community. Many previous predictions have been confirmed in subsequent investigations by other authors on various relevant problems. In this new edition, the theory is further extended to one-dimensional photonic crystals and phononic crystals, and a general theoretical formalism for investigating the existence and properties of surface states/modes in semi-infinite one-dimensional crystals is developed. In addition, there are various revisions and improvements, including us...

  6. Facile synthesis of uniform large-sized InP nanocrystal quantum dots using tris(tert-butyldimethylsilyl)phosphine

    Science.gov (United States)

    2012-01-01

    Colloidal III-V semiconductor nanocrystal quantum dots [NQDs] have attracted interest because they have reduced toxicity compared with II-VI compounds. However, the study and application of III-V semiconductor nanocrystals are limited by difficulties in their synthesis. In particular, it is difficult to control nucleation because the molecular bonds in III-V semiconductors are highly covalent. A synthetic approach of InP NQDs was presented using newly synthesized organometallic phosphorus [P] precursors with different functional moieties while preserving the P-Si bond. Introducing bulky side chains in our study improved the stability while facilitating InP formation with strong confinement at a readily low temperature regime (210°C to 300°C). Further shell coating with ZnS resulted in highly luminescent core-shell materials. The design and synthesis of P precursors for high-quality InP NQDs were conducted for the first time, and we were able to control the nucleation by varying the reactivity of P precursors, therefore achieving uniform large-sized InP NQDs. This opens the way for the large-scale production of high-quality Cd-free nanocrystal quantum dots. PMID:22289352

  7. Room temperature ferromagnetism in magic-sized Cr-doped CdS diluted magnetic semiconducting quantum dots

    International Nuclear Information System (INIS)

    Srivastava, Punita; Kumar, Pushpendra; Singh, Kedar

    2011-01-01

    Manipulation of carrier spins in semiconductors for spintronics applications has received great attention driven by improved functionalities and higher speed operation. Doping of semiconductor nanocrystals by transition-metal ions pronounced as diluted magnetic semiconductors (DMS) has attracted tremendous attention. Such doping is, however, difficult to achieve in low-dimensional strongly quantum-confined nanostructures by conventional growth procedures. In the present case, magic-sized, pure, and Cr-doped CdS DM-QDs have been synthesized by solution phase chemistry (lyothermal method). Structural, optical, and magnetic investigation suggest an intrinsic nature of ferromagnetism with highly quantum-confined system. Optical and magnetic results of pure and doped QDs reveal major physical consequences of dopant localization within the capacity to engineer dopant-carrier exchange interactions introducing magnetic functionalities within the host semiconductor lattice. Unpaired Cr ions in Cd substitutional sites could create spin ordering and ferromagnetic coupling. The results presented herein illustrate some of the remarkable and unexpected complexities that can arise in doped QDs.

  8. Wide range tuning of the size and emission color of CH3NH3PbBr3 quantum dots by surface ligands

    Directory of Open Access Journals (Sweden)

    Xin Fang

    2017-08-01

    Full Text Available Organic-inorganic halide perovskite CH3NH3PbX3 (X= I, Br, Cl quantum dots (QDs possess the characters of easy solution-process, high luminescence yield, and unique size-dependent optical properties. In this work, we have improved the nonaqueous emulsion method to synthesize halide perovskite CH3NH3PbBr3 QDs with tunable sizes. Their sizes have been tailored from 5.29 to 2.81 nm in diameter simply by varying the additive amount of surfactant, n-octylamine from 5 to 120 μL. Correspondingly, the photoluminescence (PL peaks shift markedly from 520 nm to very deep blue, 436 nm due to quantum confinement effect. The PL quantum yields exceed 90% except for the smallest QDs. These high-quality QDs have potential to build high-performance optoelectronic devices.

  9. Scalability of a Low-Cost Multi-Teraflop Linux Cluster for High-End Classical Atomistic and Quantum Mechanical Simulations

    Science.gov (United States)

    Kikuchi, Hideaki; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Shimojo, Fuyuki; Saini, Subhash

    2003-01-01

    Scalability of a low-cost, Intel Xeon-based, multi-Teraflop Linux cluster is tested for two high-end scientific applications: Classical atomistic simulation based on the molecular dynamics method and quantum mechanical calculation based on the density functional theory. These scalable parallel applications use space-time multiresolution algorithms and feature computational-space decomposition, wavelet-based adaptive load balancing, and spacefilling-curve-based data compression for scalable I/O. Comparative performance tests are performed on a 1,024-processor Linux cluster and a conventional higher-end parallel supercomputer, 1,184-processor IBM SP4. The results show that the performance of the Linux cluster is comparable to that of the SP4. We also study various effects, such as the sharing of memory and L2 cache among processors, on the performance.

  10. Studies of interaction of amines with TOPO/TOP capped CdSe quantum dots: Role of crystallite size and oxidation potential

    International Nuclear Information System (INIS)

    Sharma, Shailesh N.; Sharma, Himani; Singh, Gurmeet; Shivaprasad, S.M.

    2008-01-01

    This work reports the interaction of aliphatic (triethyl amine, butyl amine) and aromatic amines (PPD, aniline) with CdSe quantum dots of varied sizes. The emission properties and lifetime values of CdSe quantum dots were found to be dependent on the oxidation potential of amines and crystallite sizes. Smaller CdSe quantum dots (size ∼5 nm) ensure better surface coverage of amines and hence higher quenching efficiency of amines could be realized as compared to larger CdSe quantum dots (size ∼14 nm). Heterogeneous quenching of amines due to the presence of accessible and inaccessible set of CdSe fluorophores is indicated. PPD owing to its lowest oxidation potential (∼0.26 V) has been found to have higher quenching efficiency as compared to other amines TEA and aniline having oxidation potentials ∼0.66 and >1.0 V, respectively. Butyl amine on the other hand, plays a dual role: its post-addition acts as a quencher for smaller and enhances emission for larger CdSe quantum dots, respectively. The beneficial effect of butyl amine in enhancing emission intensity could be attributed to enhance capping effect and better passivation of surface-traps

  11. Fluctuating micro-heterogeneity in water–tert-butyl alcohol mixtures and lambda-type divergence of the mean cluster size with phase transition-like multiple anomalies

    International Nuclear Information System (INIS)

    Banerjee, Saikat; Furtado, Jonathan; Bagchi, Biman

    2014-01-01

    Water–tert-butyl alcohol (TBA) binary mixture exhibits a large number of thermodynamic and dynamic anomalies. These anomalies are observed at surprisingly low TBA mole fraction, with x TBA ≈ 0.03–0.07. We demonstrate here that the origin of the anomalies lies in the local structural changes that occur due to self-aggregation of TBA molecules. We observe a percolation transition of the TBA molecules at x TBA ≈ 0.05. We note that “islands” of TBA clusters form even below this mole fraction, while a large spanning cluster emerges above that mole fraction. At this percolation threshold, we observe a lambda-type divergence in the fluctuation of the size of the largest TBA cluster, reminiscent of a critical point. Alongside, the structure of water is also perturbed, albeit weakly, by the aggregation of TBA molecules. There is a monotonic decrease in the tetrahedral order parameter of water, while the dipole moment correlation shows a weak nonlinearity. Interestingly, water molecules themselves exhibit a reverse percolation transition at higher TBA concentration, x TBA ≈ 0.45, where large spanning water clusters now break-up into small clusters. This is accompanied by significant divergence of the fluctuations in the size of largest water cluster. This second transition gives rise to another set of anomalies around. Both the percolation transitions can be regarded as manifestations of Janus effect at small molecular level

  12. Influence of stacking fault energies on the size distribution and character of defect clusters formed by collision cascades in face-centered cubic metals

    Directory of Open Access Journals (Sweden)

    Y. Yang

    2016-12-01

    Full Text Available Molecular dynamics simulations are performed to evaluate the influence of the stacking fault energy (SFE as a single variable parameter on defect formation by collision cascades in face-centered cubic metals. The simulations are performed for energies of a primary knock-on atom (EPKA up to 50keV at 100K by using six sets of the recently developed embedded atom method–type potentials. Neither the number of residual defects nor their clustering behavior is found to be affected by the SFE, except for the mean size of the vacancy clusters at EPKA=50keV. The mean size increases as the SFE decreases because of the enhanced formation of large vacancy clusters, which prefer to have stacking faults inside them. On the other hand, the ratio of glissile self-interstitial atom (SIA clusters decreases as the SFE increases. At higher SFEs, both the number of Frank loops and number of perfect loops tend to decrease; instead, three-dimensional irregular clusters with higher densities appear, most of which are sessile. The effect of SFE on the number of Frank loops becomes apparent only at a high EPKA of 50keV, where comparably large SIA clusters can be formed with a higher density.

  13. Linear and nonlinear optical properties of multilayered spherical quantum dots: Effects of geometrical size, hydrogenic impurity, hydrostatic pressure and temperature

    International Nuclear Information System (INIS)

    Karimi, M.J.; Rezaei, G.; Nazari, M.

    2014-01-01

    Based on the effective mass and parabolic one band approximations, simultaneous effects of the geometrical size, hydrogenic impurity, hydrostatic pressure, and temperature on the intersubband optical absorption coefficients and refractive index changes in multilayered spherical quantum dots are studied. Energy eigenvalues and eigenvectors are calculated using the fourth-order Runge–Kutta method and optical properties are obtained using the compact density matrix approach. The results indicate that the hydrogenic impurity, hydrostatic pressure, temperature and geometrical parameters such as the well and barrier widths have a great influence on the linear, the third-order nonlinear and the total optical absorption coefficients and refractive index changes. -- Highlights: • Hydrogenic impurity effects on the optical properties of a MSQD are investigated. • Hydrostatic pressure and temperature effects are also studied. • Hydrogenic impurity has a great influence on the linear and nonlinear ACs and RICs. • Hydrostatic pressure and temperature change the linear and nonlinear ACs and RICs

  14. The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations

    DEFF Research Database (Denmark)

    Nåbo, Lina J; Olsen, Jógvan Magnus Haugaard; Martínez, Todd J

    2017-01-01

    correct description of the MM region, and that this enables the use of much smaller QM regions compared to fixed charge electrostatic embedding. Furthermore, absorption intensities converge very slowly with system size and inclusion of effective external field effects in the MM region through...

  15. Hierarchical surface code for network quantum computing with modules of arbitrary size

    Science.gov (United States)

    Li, Ying; Benjamin, Simon C.

    2016-10-01

    The network paradigm for quantum computing involves interconnecting many modules to form a scalable machine. Typically it is assumed that the links between modules are prone to noise while operations within modules have a significantly higher fidelity. To optimize fault tolerance in such architectures we introduce a hierarchical generalization of the surface code: a small "patch" of the code exists within each module and constitutes a single effective qubit of the logic-level surface code. Errors primarily occur in a two-dimensional subspace, i.e., patch perimeters extruded over time, and the resulting noise threshold for intermodule links can exceed ˜10 % even in the absence of purification. Increasing the number of qubits within each module decreases the number of qubits necessary for encoding a logical qubit. But this advantage is relatively modest, and broadly speaking, a "fine-grained" network of small modules containing only about eight qubits is competitive in total qubit count versus a "course" network with modules containing many hundreds of qubits.

  16. The effects of temperature, hydrostatic pressure and size on optical gain for GaAs spherical quantum dot laser with hydrogen impurity

    Science.gov (United States)

    Owji, Erfan; Keshavarz, Alireza; Mokhtari, Hosein

    2016-10-01

    In this paper, the effects of temperature, hydrostatic pressure and size on optical gain for GaAs spherical quantum dot laser with hydrogen impurity are investigated. For this purpose, the effects of temperature, pressure and quantum dot size on the band gap energy, effective mass, and dielectric constant are studied. The eigenenergies and eigenstates for valence and conduction band are calculated by using Runge-Kutta numerical method. Results show that changes in the temperature, pressure and size lead to the alteration of the band gap energy and effective mass. Also, increasing the temperature redshifts the optical gain peak and at special temperature ranges lead to increasing or decreasing of it. Further, by reducing the size, temperature-dependent of optical gain is decreased. Additionally, enhancing of the hydrostatic pressure blueshifts the peak of optical gain, and its behavior as a function of pressure which depends on the size. Finally, increasing the radius rises the redshifts of the peak of optical gain.

  17. Diffusion of two-dimensional epitaxial clusters on metal (100) surfaces: Facile versus nucleation-mediated behavior and their merging for larger sizes

    International Nuclear Information System (INIS)

    Lai, King C.; Liu, Da-Jiang; Evans, James W.

    2017-01-01

    For diffusion of two-dimensional homoepitaxial clusters of N atoms on metal(100) surfaces mediated by edge atom hopping, macroscale continuum theory suggests that the diffusion coefficient scales like DN ~ N -β with β = 3/2. However, we find quite different and diverse behavior in multiple size regimes. These include: (i) facile diffusion for small sizes N < 9; (ii) slow nucleation-mediated diffusion with small β < 1 for “perfect” sizes N = N p = L 2 or L(L+1), for L = 3, 4,… having unique ground state shapes, for moderate sizes 9 ≤ N ≤ O(10 2 ); the same also applies for N = N p +3, N p + 4,… (iii) facile diffusion but with large β > 2 for N = Np + 1 and N p + 2 also for moderate sizes 9 ≤ N ≤ O(10 2 ); (iv) merging of the above distinct branches and subsequent anomalous scaling with 1 ≲ β < 3/2, reflecting the quasi-facetted structure of clusters, for larger N = O(10 2 ) to N = O(10 3 ); and (v) classic scaling with β = 3/2 for very large N = O(103) and above. The specified size ranges apply for typical model parameters. We focus on the moderate size regime where show that diffusivity cycles quasi-periodically from the slowest branch for N p + 3 (not Np) to the fastest branch for Np + 1. Behavior is quantified by Kinetic Monte Carlo simulation of an appropriate stochastic lattice-gas model. However, precise analysis must account for a strong enhancement of diffusivity for short time increments due to back-correlation in the cluster motion. Further understanding of this enhancement, of anomalous size scaling behavior, and of the merging of various branches, is facilitated by combinatorial analysis of the number of the ground state and low-lying excited state cluster configurations, and also of kink populations.

  18. High-order coupled cluster method study of frustrated and unfrustrated quantum magnets in external magnetic fields

    International Nuclear Information System (INIS)

    Farnell, D J J; Zinke, R; Richter, J; Schulenburg, J

    2009-01-01

    We apply the coupled cluster method (CCM) in order to study the ground-state properties of the (unfrustrated) square-lattice and (frustrated) triangular-lattice spin-half Heisenberg antiferromagnets in the presence of external magnetic fields. Approximate methods are difficult to apply to the triangular-lattice antiferromagnet because of frustration, and so, for example, the quantum Monte Carlo (QMC) method suffers from the 'sign problem'. Results for this model in the presence of magnetic field are rarer than those for the square-lattice system. Here we determine and solve the basic CCM equations by using the localized approximation scheme commonly referred to as the 'LSUBm' approximation scheme and we carry out high-order calculations by using intensive computational methods. We calculate the ground-state energy, the uniform susceptibility, the total (lattice) magnetization and the local (sublattice) magnetizations as a function of the magnetic field strength. Our results for the lattice magnetization of the square-lattice case compare well to the results from QMC approaches for all values of the applied external magnetic field. We find a value for the magnetic susceptibility of χ = 0.070 for the square-lattice antiferromagnet, which is also in agreement with the results from other approximate methods (e.g., χ = 0.0669 obtained via the QMC approach). Our estimate for the range of the extent of the (M/M s =) 1/3 magnetization plateau for the triangular-lattice antiferromagnet is 1.37 SWT = 0.0794. Higher-order calculations are thus suggested for both SWT and CCM LSUBm calculations in order to determine the value of χ for the triangular lattice conclusively.

  19. Finite-size scaling theory and quantum hamiltonian Field theory: the transverse Ising model

    International Nuclear Information System (INIS)

    Hamer, C.J.; Barber, M.N.

    1979-01-01

    Exact results for the mass gap, specific heat and susceptibility of the one-dimensional transverse Ising model on a finite lattice are generated by constructing a finite matrix representation of the Hamiltonian using strong-coupling eigenstates. The critical behaviour of the limiting infinite chain is analysed using finite-size scaling theory. In this way, excellent estimates (to within 1/2% accuracy) are found for the critical coupling and the exponents α, ν and γ

  20. The role of cluster types and firm size in designing the level of network relations: The experience of the Antalya tourism region

    NARCIS (Netherlands)

    Erkus Öztürk, H.

    2009-01-01

    The importance of developing global as well as local networks between tourism firms and clusters seeking to attain global competitiveness has been increasingly emphasized in previous studies. The aim of this paper is to examine the role of local and global networking in firms of different sizes and

  1. Quantum mean-field approximation for lattice quantum models: Truncating quantum correlations and retaining classical ones

    Science.gov (United States)

    Malpetti, Daniele; Roscilde, Tommaso

    2017-02-01

    The mean-field approximation is at the heart of our understanding of complex systems, despite its fundamental limitation of completely neglecting correlations between the elementary constituents. In a recent work [Phys. Rev. Lett. 117, 130401 (2016), 10.1103/PhysRevLett.117.130401], we have shown that in quantum many-body systems at finite temperature, two-point correlations can be formally separated into a thermal part and a quantum part and that quantum correlations are generically found to decay exponentially at finite temperature, with a characteristic, temperature-dependent quantum coherence length. The existence of these two different forms of correlation in quantum many-body systems suggests the possibility of formulating an approximation, which affects quantum correlations only, without preventing the correct description of classical fluctuations at all length scales. Focusing on lattice boson and quantum Ising models, we make use of the path-integral formulation of quantum statistical mechanics to introduce such an approximation, which we dub quantum mean-field (QMF) approach, and which can be readily generalized to a cluster form (cluster QMF or cQMF). The cQMF approximation reduces to cluster mean-field theory at T =0 , while at any finite temperature it produces a family of systematically improved, semi-classical approximations to the quantum statistical mechanics of the lattice theory at hand. Contrary to standard MF approximations, the correct nature of thermal critical phenomena is captured by any cluster size. In the two exemplary cases of the two-dimensional quantum Ising model and of two-dimensional quantum rotors, we study systematically the convergence of the cQMF approximation towards the exact result, and show that the convergence is typically linear or sublinear in the boundary-to-bulk ratio of the clusters as T →0 , while it becomes faster than linear as T grows. These results pave the way towards the development of semiclassical numerical

  2. Emulsion Synthesis of Size-Tunable CH3NH3PbBr3 Quantum Dots: An Alternative Route toward Efficient Light-Emitting Diodes.

    Science.gov (United States)

    Huang, Hailong; Zhao, Fangchao; Liu, Lige; Zhang, Feng; Wu, Xian-gang; Shi, Lijie; Zou, Bingsuo; Pei, Qibing; Zhong, Haizheng

    2015-12-30

    We report a facile nonaqueous emulsion synthesis of colloidal halide perovskite quantum dots by controlled addition of a demulsifier into an emulsion of precursors. The size of resulting CH3NH3PbBr3 quantum dots can be tuned from 2 to 8 nm by varying the amount of demulsifier. Moreover, this emulsion synthesis also allows the purification of these quantum dots by precipitation from the colloidal solution and obtains solid-state powder which can be redissolved for thin film coating and device fabrication. The photoluminescence quantum yields of the quantum dots is generally in the range of 80-92%, and can be well-preserved after purification (∼80%). Green light-emitting diodes fabricated comprising a spin-cast layer of the colloidal CH3NH3PbBr3 quantum dots exhibited maximum current efficiency of 4.5 cd/A, power efficiency of 3.5 lm/W, and external quantum efficiency of 1.1%. This provides an alternative route toward high efficient solution-processed perovskite-based light-emitting diodes. In addition, the emulsion synthesis is versatile and can be extended for the fabrication of inorganic halide perovskite colloidal CsPbBr3 nanocrystals.

  3. Computing physical properties with quantum Monte Carlo methods with statistical fluctuations independent of system size.

    Science.gov (United States)

    Assaraf, Roland

    2014-12-01

    We show that the recently proposed correlated sampling without reweighting procedure extends the locality (asymptotic independence of the system size) of a physical property to the statistical fluctuations of its estimator. This makes the approach potentially vastly more efficient for computing space-localized properties in large systems compared with standard correlated methods. A proof is given for a large collection of noninteracting fragments. Calculations on hydrogen chains suggest that this behavior holds not only for systems displaying short-range correlations, but also for systems with long-range correlations.

  4. Cluster-cluster clustering

    International Nuclear Information System (INIS)

    Barnes, J.; Dekel, A.; Efstathiou, G.; Frenk, C.S.; Yale Univ., New Haven, CT; California Univ., Santa Barbara; Cambridge Univ., England; Sussex Univ., Brighton, England)

    1985-01-01

    The cluster correlation function xi sub c(r) is compared with the particle correlation function, xi(r) in cosmological N-body simulations with a wide range of initial conditions. The experiments include scale-free initial conditions, pancake models with a coherence length in the initial density field, and hybrid models. Three N-body techniques and two cluster-finding algorithms are used. In scale-free models with white noise initial conditions, xi sub c and xi are essentially identical. In scale-free models with more power on large scales, it is found that the amplitude of xi sub c increases with cluster richness; in this case the clusters give a biased estimate of the particle correlations. In the pancake and hybrid models (with n = 0 or 1), xi sub c is steeper than xi, but the cluster correlation length exceeds that of the points by less than a factor of 2, independent of cluster richness. Thus the high amplitude of xi sub c found in studies of rich clusters of galaxies is inconsistent with white noise and pancake models and may indicate a primordial fluctuation spectrum with substantial power on large scales. 30 references

  5. Decoration of BiOI quantum size nanoparticles with reduced graphene oxide in enhanced visible-light-driven photocatalytic studies

    International Nuclear Information System (INIS)

    Liu Zhang; Xu Weicheng; Fang Jianzhang; Xu Xiaoxin; Wu Shuxing; Zhu Ximiao; Chen Zehua

    2012-01-01

    Highlights: ► RGO/BiOI nanocomposites were synthesized by a reverse microemulsion method. ► Quantum sized BiOI nanoparticles can be obtained by this approach. ► Ascorbic acid was used as a reducing agent to reduce GO and seemed to be effective. ► RGO/BiOI presented outstanding visible-light-induced photocatalytic performance. ► Possible photocatalytic mechanism was proposed based on the experimental studies. - Abstract: Herein, a reverse microemulsion route was developed to synthesize bismuth oxyiodide (BiOI) nanocrystals and reduced graphene oxide (RGO) nanocomposites as a highly efficient photocatalyst, and both the formation of BiOI and the reduction of RGO were achieved in situ in microemulsions simultaneously at low temperature (60 °C). The uniform nanocrystal size and structure were indicated by XRD, TEM, and the reduction of GO by ascorbic acid was evidenced by FTIR, XPS, and Raman spectra techniques. The enhanced photoactivity of RGO/BiOI nanocomposites under visible light was attributed to improved light absorption and efficient charge separation and transportation.

  6. Decoration of BiOI quantum size nanoparticles with reduced graphene oxide in enhanced visible-light-driven photocatalytic studies

    Energy Technology Data Exchange (ETDEWEB)

    Liu Zhang, E-mail: liuzhang0126@126.com [School of Chemistry and Environment, South China Normal University, Guangzhou 510006 (China); Xu Weicheng [School of Chemistry and Environment, South China Normal University, Guangzhou 510006 (China); Fang Jianzhang, E-mail: fangjzh@scnu.edu.cn [School of Chemistry and Environment, South China Normal University, Guangzhou 510006 (China); Xu Xiaoxin; Wu Shuxing; Zhu Ximiao; Chen Zehua [School of Chemistry and Environment, South China Normal University, Guangzhou 510006 (China)

    2012-10-15

    Highlights: Black-Right-Pointing-Pointer RGO/BiOI nanocomposites were synthesized by a reverse microemulsion method. Black-Right-Pointing-Pointer Quantum sized BiOI nanoparticles can be obtained by this approach. Black-Right-Pointing-Pointer Ascorbic acid was used as a reducing agent to reduce GO and seemed to be effective. Black-Right-Pointing-Pointer RGO/BiOI presented outstanding visible-light-induced photocatalytic performance. Black-Right-Pointing-Pointer Possible photocatalytic mechanism was proposed based on the experimental studies. - Abstract: Herein, a reverse microemulsion route was developed to synthesize bismuth oxyiodide (BiOI) nanocrystals and reduced graphene oxide (RGO) nanocomposites as a highly efficient photocatalyst, and both the formation of BiOI and the reduction of RGO were achieved in situ in microemulsions simultaneously at low temperature (60 Degree-Sign C). The uniform nanocrystal size and structure were indicated by XRD, TEM, and the reduction of GO by ascorbic acid was evidenced by FTIR, XPS, and Raman spectra techniques. The enhanced photoactivity of RGO/BiOI nanocomposites under visible light was attributed to improved light absorption and efficient charge separation and transportation.

  7. Multi-shell spherical GaAs /AlxGa1-x As quantum dot shells-size distribution as a mechanism to generate intermediate band energy levels

    Science.gov (United States)

    Rodríguez-Magdaleno, K. A.; Pérez-Álvarez, R.; Martínez-Orozco, J. C.; Pernas-Salomón, R.

    2017-04-01

    In this work the generation of an intermediate band of energy levels from multi-shell spherical GaAs /AlxGa1-x As quantum dot shells-size distribution is reported. Within the effective mass approximation the electronic structure of a GaAs spherical quantum-dot surrounded by one, two and three shells is studied in detail using a numerically stable transfer matrix method. We found that a shells-size distribution characterized by continuously wider GaAs domains is a suitable mechanism to generate the intermediate band whose width is also dependent on the Aluminium concentration x. Our results suggest that this effective mechanism can be used for the design of wider intermediate band than reported in other quantum systems with possible solar cells enhanced performance.

  8. Effect of size and indium-composition on linear and nonlinear optical absorption of InGaN/GaN lens-shaped quantum dot

    International Nuclear Information System (INIS)

    Jbara, Ahmed S; Othaman, Zulkafli; Saeed, M A

    2016-01-01

    Based on the Schrödinger equation for envelope function in the effective mass approximation, linear and nonlinear optical absorption coefficients in a multi-subband lens quantum dot are investigated. The effects of quantum dot size on the interband and intraband transitions energy are also analyzed. The finite element method is used to calculate the eigenvalues and eigenfunctions. Strain and In-mole-fraction effects are also studied, and the results reveal that with the decrease of the In-mole fraction, the amplitudes of linear and nonlinear absorption coefficients increase. The present computed results show that the absorption coefficients of transitions between the first excited states are stronger than those of the ground states. In addition, it has been found that the quantum dot size affects the amplitudes and peak positions of linear and nonlinear absorption coefficients while the incident optical intensity strongly affects the nonlinear absorption coefficients. (paper)

  9. Modified Dirac Hamiltonian for efficient quantum mechanical simulations of micron sized devices

    Energy Technology Data Exchange (ETDEWEB)

    Habib, K. M. Masum, E-mail: masum.habib@virginia.edu; Ghosh, Avik W. [Department of Electrical and Computer Engineering, University of Virginia, Charlottesville, Virginia 22904 (United States); Sajjad, Redwan N. [Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

    2016-03-14

    Representing massless Dirac fermions on a spatial lattice poses a potential challenge known as the Fermion Doubling problem. Addition of a quadratic term to the Dirac Hamiltonian provides a possible way to circumvent this problem. We show that the modified Hamiltonian with the additional term results in a very small Hamiltonian matrix when discretized on a real space square lattice. The resulting Hamiltonian matrix is considerably more efficient for numerical simulations without sacrificing on accuracy and is several orders of magnitude faster than the atomistic tight binding model. Using this Hamiltonian and the non-equilibrium Green's function formalism, we show several transport phenomena in graphene, such as magnetic focusing, chiral tunneling in the ballistic limit, and conductivity in the diffusive limit in micron sized graphene devices. The modified Hamiltonian can be used for any system with massless Dirac fermions such as Topological Insulators, opening up a simulation domain that is not readily accessible otherwise.

  10. Modified Dirac Hamiltonian for efficient quantum mechanical simulations of micron sized devices

    International Nuclear Information System (INIS)

    Habib, K. M. Masum; Ghosh, Avik W.; Sajjad, Redwan N.

    2016-01-01

    Representing massless Dirac fermions on a spatial lattice poses a potential challenge known as the Fermion Doubling problem. Addition of a quadratic term to the Dirac Hamiltonian provides a possible way to circumvent this problem. We show that the modified Hamiltonian with the additional term results in a very small Hamiltonian matrix when discretized on a real space square lattice. The resulting Hamiltonian matrix is considerably more efficient for numerical simulations without sacrificing on accuracy and is several orders of magnitude faster than the atomistic tight binding model. Using this Hamiltonian and the non-equilibrium Green's function formalism, we show several transport phenomena in graphene, such as magnetic focusing, chiral tunneling in the ballistic limit, and conductivity in the diffusive limit in micron sized graphene devices. The modified Hamiltonian can be used for any system with massless Dirac fermions such as Topological Insulators, opening up a simulation domain that is not readily accessible otherwise.

  11. Quantum decrease of capacitance in a nanometer-sized tunnel junction

    Science.gov (United States)

    Untiedt, C.; Saenz, G.; Olivera, B.; Corso, M.; Sabater, C.; Pascual, J. I.

    2013-03-01

    We have studied the capacitance of the tunnel junction defined by the tip and sample of a Scanning Tunnelling Microscope through the measurement of the electrostatic forces and impedance of the junction. A decrease of the capacitance when a tunnel current is present has shown to be a more general phenomenon as previously reported in other systems. On another hand, an unexpected reduction of the capacitance is also observed when increasing the applied voltage above the work function energy of the electrodes to the Field Emission (FE) regime, and the decrease of capacitance due to a single FE-Resonance has been characterized. All these effects should be considered when doing measurements of the electronic characteristics of nanometer-sized electronic devices and have been neglected up to date. Spanish government (FIS2010-21883-C02-01, CONSOLIDER CSD2007-0010), Comunidad Valenciana (ACOMP/2012/127 and PROMETEO/2012/011)

  12. Simulation of quantum dots size and spacing effect for intermediate band solar cell application based on InAs quantum dots arrangement in GaAs

    Energy Technology Data Exchange (ETDEWEB)

    Hendra, P. I. B., E-mail: ib.hendra@gmail.com; Rahayu, F., E-mail: ib.hendra@gmail.com; Darma, Y., E-mail: ib.hendra@gmail.com [Physical Vapor Deposition Laboratory, Physics of Material Electronics Research, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132 (Indonesia)

    2014-03-24

    Intermediate band solar cell (IBSC) has become a promising technology in increasing solar cell efficiency. In this work we compare absorption coefficient profile between InAs quantum dots with GaAs bulk. We calculate the efficiency of GaAs bulk and GaAs doped with 2, 5, and 10 nm InAs quantum dot. Effective distances in quantum dot arrangement based on electron tunneling consideration were also calculated. We presented a simple calculation method with low computing power demand. Results showed that arrangement of quantum dot InAs in GaAs can increase solar cell efficiency from 23.9 % initially up to 60.4%. The effective distance between two quantum dots was found 2 nm in order to give adequate distance to prevent electron tunneling and wave functions overlap.

  13. Skeletal dosimetry for external exposures to photons based on {mu}CT images of spongiosa: Consideration of voxel resolution, cluster size, and medullary bone surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Kramer, R.; Khoury, H. J.; Vieira, J. W.; Brown, K. A. Robson [Departamento de Energia Nuclear, Universidade Federal de Pernambuco, Avenida Professor Luiz Freire 1000, Cidade Universitaria, CEP 50740-540, Recife, Pernambuco (Brazil); Centro Federal de Educacao Tecnologica de Pernambuco, Avenida Professor Luiz Freire 500, CEP 50740-540, Recife, Pernambuco, Brazil and Escola Politecnica, UPE, Rua Benfica 455, CEP 50751-460, Recife, Pernambuco (Brazil); Imaging Laboratory, Department of Archaeology and Anthropology, University of Bristol, 43 Woodland Road, Bristol BS8 1UU (United Kingdom)

    2009-11-15

    Skeletal dosimetry based on {mu}CT images of trabecular bone has recently been introduced to calculate the red bone marrow (RBM) and the bone surface cell (BSC) equivalent doses in human phantoms for external exposure to photons. In order to use the {mu}CT images for skeletal dosimetry, spongiosa voxels in the skeletons were replaced at run time by so-called micromatrices, which have exactly the size of a spongiosa voxel and contain segmented trabecular bone and marrow microvoxels. A cluster (=parallelepiped) of 2x2x2=8 micromatrices was used systematically and periodically throughout the spongiosa volume during the radiation transport calculation. Systematic means that when a particle leaves a spongiosa voxel to enter into a neighboring spongiosa voxel, then the next micromatrix in the cluster will be used. Periodical means that if the particle travels through more than two spongiosa voxels in a row, then the cluster will be repeated. Based on the bone samples available at the time, clusters of up to 3x3x3=27 micromatrices were studied. While for a given trabecular bone volume fraction the whole-body RBM equivalent dose showed converging results for cluster sizes between 8 and 27 micromatrices, this was not the case for the BSC equivalent dose. The BSC equivalent dose seemed to be very sensitive to the number, form, and thickness of the trabeculae. In addition, the cluster size and/or the microvoxel resolution were considered to be possible causes for the differences observed. In order to resolve this problem, this study used a bone sample large enough to extract clusters containing up to 8x8x8=512 micromatrices and which was scanned with two different voxel resolutions. Taking into account a recent proposal, this investigation also calculated the BSC equivalent dose on medullary surfaces of cortical bone in the arm and leg bones. The results showed (1) that different voxel resolutions have no effect on the RBM equivalent dose but do influence the BSC equivalent

  14. Cluster State Quantum Computing

    Science.gov (United States)

    2012-12-01

    probability that the desired target gate ATar has been faithfully implemented on the computational modes given a successful measurement of the ancilla...modes: () = �(†)� 2 2(†) , (3) since Tr ( ATar † ATar )=2Mc for a properly normalized target gate. As we are interested...optimization method we have developed maximizes the success probability S for a given target transformation ATar , for given ancilla resources, and for a

  15. Cluster State Quantum Computation

    Science.gov (United States)

    2014-02-01

    information of relevance to the transformation. We define the fidelity as the probability that the desired target gate ATar has been faithfully...implemented on the computational modes given a successful measurement of the ancilla modes: 2 , (3) since Tr ( ATar † ATar )=2Mc for a properly normalized...photonic gates The optimization method we have developed maximizes the success probability S for a given target transformation ATar , for given

  16. Confined SnO2 quantum-dot clusters in graphene sheets as high-performance anodes for lithium-ion batteries

    OpenAIRE

    Zhu, Chengling; Zhu, Shenmin; Zhang, Kai; Hui, Zeyu; Pan, Hui; Chen, Zhixin; Li, Yao; Zhang, Di; Wang, Da-Wei

    2016-01-01

    Construction of metal oxide nanoparticles as anodes is of special interest for next-generation lithium-ion batteries. The main challenge lies in their rapid capacity fading caused by the structural degradation and instability of solid-electrolyte interphase (SEI) layer during charge/discharge process. Herein, we address these problems by constructing a novel-structured SnO2-based anode. The novel structure consists of mesoporous clusters of SnO2 quantum dots (SnO2 QDs), which are wrapped with...

  17. Diffusion of two-dimensional epitaxial clusters on metal (100) surfaces: Facile versus nucleation-mediated behavior and their merging for larger sizes

    Science.gov (United States)

    Lai, King C.; Liu, Da-Jiang; Evans, James W.

    2017-12-01

    For diffusion of two-dimensional homoepitaxial clusters of N atoms on metal (100) surfaces mediated by edge atom hopping, macroscale continuum theory suggests that the diffusion coefficient scales like DN˜ N-β with β =3 /2 . However, we find quite different and diverse behavior in multiple size regimes. These include: (i) facile diffusion for small sizes N mediated diffusion with small β 2 for N =Np+1 and Np+2 also for moderate sizes 9 ≤N ≤O (102) ; (iv) merging of the above distinct branches and subsequent anomalous scaling with 1 ≲β analysis must account for a strong enhancement of diffusivity for short time increments due to back correlation in the cluster motion. Further understanding of this enhancement, of anomalous size scaling behavior, and of the merging of various branches, is facilitated by combinatorial analysis of the number of the ground-state and low-lying excited state cluster configurations, and also of kink populations.

  18. Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

    Energy Technology Data Exchange (ETDEWEB)

    Farberovich, Oleg V. [School of Physics and Astronomy, Beverly and Raymond Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978 (Israel); Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation); Voronezh State University, Voronezh 394000 (Russian Federation); Mazalova, Victoria L., E-mail: mazalova@sfedu.ru [Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation); Soldatov, Alexander V. [Research Center for Nanoscale Structure of Matter, Southern Federal University, Zorge 5, 344090 Rostov-on-Don (Russian Federation)

    2015-11-15

    We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals J{sub ij} of the nanosystem Ni{sub 7}–Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni{sub 7}-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy

  19. Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

    International Nuclear Information System (INIS)

    Farberovich, Oleg V.; Mazalova, Victoria L.; Soldatov, Alexander V.

    2015-01-01

    We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals J ij of the nanosystem Ni 7 –Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni 7 -cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy pattern with

  20. Vibronic coupling in molecular crystals: A Franck-Condon Herzberg-Teller model of H-aggregate fluorescence based on quantum chemical cluster calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wykes, M., E-mail: mikewykes@gmail.com; Parambil, R.; Gierschner, J. [Madrid Institute for Advanced Studies, IMDEA Nanoscience, Calle Faraday 9, Campus Cantoblanco, 28049 Madrid (Spain); Beljonne, D. [Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, 7000 Mons (Belgium)

    2015-09-21

    Here, we present a general approach to treating vibronic coupling in molecular crystals based on atomistic simulations of large clusters. Such clusters comprise model aggregates treated at the quantum chemical level embedded within a realistic environment treated at the molecular mechanics level. As we calculate ground and excited state equilibrium geometries and vibrational modes of model aggregates, our approach is able to capture effects arising from coupling to intermolecular degrees of freedom, absent from existing models relying on geometries and normal modes of single molecules. Using the geometries and vibrational modes of clusters, we are able to simulate the fluorescence spectra of aggregates for which the lowest excited state bears negligible oscillator strength (as is the case, e.g., ideal H-aggregates) by including both Franck-Condon (FC) and Herzberg-Teller (HT) vibronic transitions. The latter terms allow the adiabatic excited state of the cluster to couple with vibrations in a perturbative fashion via derivatives of the transition dipole moment along nuclear coordinates. While vibronic coupling simulations employing FC and HT terms are well established for single-molecules, to our knowledge this is the first time they are applied to molecular aggregates. Here, we apply this approach to the simulation of the low-temperature fluorescence spectrum of para-distyrylbenzene single-crystal H-aggregates and draw comparisons with coarse-grained Frenkel-Holstein approaches previously extensively applied to such systems.

  1. Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent

    Science.gov (United States)

    Bryce, Richard A.; Vincent, Mark A.; Malcolm, Nathaniel O. J.; Hillier, Ian H.; Burton, Neil A.

    1998-08-01

    A new hybrid quantum mechanical/molecular mechanical model of solvation is developed and used to describe the structure and dynamics of small fluoride/water clusters, using an ab initio wave function to model the ion and a fluctuating charge potential to model the waters. Appropriate parameters for the water-water and fluoride-water interactions are derived, with the fluoride anion being described by density functional theory and a large Gaussian basis. The role of solvent polarization in determining the structure and energetics of F(H2O)4- clusters is investigated, predicting a slightly greater stability of the interior compared to the surface structure, in agreement with ab initio studies. An extended Lagrangian treatment of the polarizable water, in which the water atomic charges fluctuate dynamically, is used to study the dynamics of F(H2O)4- cluster. A simulation using a fixed solvent charge distribution indicates principally interior, solvated states for the cluster. However, a preponderance of trisolvated configurations is observed using the polarizable model at 300 K, which involves only three direct fluoride-water hydrogen bonds. Ab initio calculations confirm this trisolvated species as a thermally accessible state at room temperature, in addition to the tetrasolvated interior and surface structures. Extension of this polarizable water model to fluoride clusters with five and six waters gave less satisfactory agreement with experimental energies and with ab initio geometries. However, our results do suggest that a quantitative model of solvent polarization is fundamental for an accurate understanding of the properties of anionic water clusters.

  2. Molecular Level Design Principle behind Optimal Sizes of Photosynthetic LH2 Complex: Taming Disorder through Cooperation of Hydrogen Bonding and Quantum Delocalization.

    Science.gov (United States)

    Jang, Seogjoo; Rivera, Eva; Montemayor, Daniel

    2015-03-19

    The light harvesting 2 (LH2) antenna complex from purple photosynthetic bacteria is an efficient natural excitation energy carrier with well-known symmetric structure, but the molecular level design principle governing its structure-function relationship is unknown. Our all-atomistic simulations of nonnatural analogues of LH2 as well as those of a natural LH2 suggest that nonnatural sizes of LH2-like complexes could be built. However, stable and consistent hydrogen bonding (HB) between bacteriochlorophyll and the protein is shown to be possible only near naturally occurring sizes, leading to significantly smaller disorder than for nonnatural ones. Extensive quantum calculations of intercomplex exciton transfer dynamics, sampled for a large set of disorder, reveal that taming the negative effect of disorder through a reliable HB as well as quantum delocalization of the exciton is a critical mechanism that makes LH2 highly functional, which also explains why the natural sizes of LH2 are indeed optimal.

  3. Application of back-propagation artificial neural network (ANN) to predict crystallite size and band gap energy of ZnO quantum dots

    Science.gov (United States)

    Pelicano, Christian Mark; Rapadas, Nick; Cagatan, Gerard; Magdaluyo, Eduardo

    2017-12-01

    Herein, the crystallite size and band gap energy of zinc oxide (ZnO) quantum dots were predicted using artificial neural network (ANN). Three input factors including reagent ratio, growth time, and growth temperature were examined with respect to crystallite size and band gap energy as response factors. The generated results from neural network model were then compared with the experimental results. Experimental crystallite size and band gap energy of ZnO quantum dots were measured from TEM images and absorbance spectra, respectively. The Levenberg-Marquardt (LM) algorithm was used as the learning algorithm for the ANN model. The performance of the ANN model was then assessed through mean square error (MSE) and regression values. Based on the results, the ANN modelling results are in good agreement with the experimental data.

  4. Eco-friendly synthesis of size-controllable amine-functionalized graphene quantum dots with antimycoplasma properties.

    Science.gov (United States)

    Jiang, Feng; Chen, Daiqin; Li, Ruimin; Wang, Yucheng; Zhang, Guoqiang; Li, Shumu; Zheng, Junpeng; Huang, Naiyan; Gu, Ying; Wang, Chunru; Shu, Chunying

    2013-02-07

    Size-controllable amine-functionalized graphene quantum dots (GQDs) are prepared by an eco-friendly method with graphene oxide sheets, ammonia and hydrogen peroxide as starting materials. Using a Sephadex G-25 gel column for fine separation, for the first time we obtain GQDs with either single or double layers. By atomic force microscopy characterization, we confirm that hydrogen peroxide and ammonia play a synergistic role on graphene oxide (GO), in which the former cuts the GO into small pieces and the latter passivates the active surface to give amine-modified GQDs. Due to the low cytotoxicity and excellent biocompatibility of the obtained amine-functionalized GQDs, besides the multiwavelength imaging properties of GQDs, for the first time we find that this kind of GQD exhibits good antimycoplasma properties. Given the superior antimycoplasma effect of the GQDs and their eco-friendly mass production with low cost, these new GQDs may offer opportunities for the development of new antimycoplasma agents, thus extending their widespread application in biomedicine.

  5. Filling- and interaction-driven Mott transition. Quantum cluster calculations within self-energy-functional theory; Fuellungs- und wechselwirkungsabhaengiger Mott-Uebergang. Quanten-Cluster-Rechnungen im Rahmen der Selbstenergiefunktional-Theorie

    Energy Technology Data Exchange (ETDEWEB)

    Balzer, Matthias

    2008-07-01

    The central goal of this thesis is the examination of strongly correlated electron systems on the basis of the two-dimensional Hubbard model. We analyze how the properties of the Mott insulator change upon doping and with interaction strength. The numerical evaluation is done using quantum cluster approximations, which allow for a thermodynamically consistent description of the ground state properties. The framework of self-energy-functional theory offers great flexibility for the construction of cluster approximations. A detailed analysis sheds light on the quality and the convergence properties of different cluster approximations within the self-energy-functional theory. We use the one-dimensional Hubbard model for these examinations and compare our results with the exact solution. In two dimensions the ground state of the particle-hole symmetric model at half-filling is an antiferromagnetic insulator, independent of the interaction strength. The inclusion of short-range spatial correlations by our cluster approach leads to a considerable improvement of the antiferromagnetic order parameter as compared to dynamical mean-field theory. In the paramagnetic phase we furthermore observe a metal-insulator transition as a function of the interaction strength, which qualitatively differs from the pure mean-field scenario. Starting from the antiferromagnetic Mott insulator a filling-controlled metal-insulator transition in a paramagnetic metallic phase can be observed. Depending on the cluster approximation used an antiferromagnetic metallic phase may occur at first. In addition to long-range antiferromagnetic order, we also considered superconductivity in our calculations. The superconducting order parameter as a function of doping is in good agreement with other numerical methods, as well as with experimental results. (orig.)

  6. Charge transfer, lattice distortion, and quantum confinement effects in Pd, Cu, and Pd-Cu nanoparticles; size and alloying induced modifications in binding energy

    International Nuclear Information System (INIS)

    Sengar, Saurabh K.; Mehta, B. R.; Gupta, Govind

    2011-01-01

    In this letter, effect of size and alloying on the core and valence band shifts of Pd, Cu, and Pd-Cu alloy nanoparticles has been studied. It has been shown that the sign and magnitude of the binding energy shifts is determined by the contributions of different effects; with quantum confinement and lattice distortion effects overlapping for size induced shifts in case of core levels and lattice distortion and charge transfer effects overlapping for alloying induced shifts at smaller sizes. These results are important for understanding gas molecule-solid surface interaction in metal and alloy nanoparticles in terms of valance band positions.

  7. A critical size for emergence of nonbulk electronic and geometric structures in dodecanethiolate-protected Au clusters.

    Science.gov (United States)

    Negishi, Yuichi; Nakazaki, Tafu; Malola, Sami; Takano, Shinjiro; Niihori, Yoshiki; Kurashige, Wataru; Yamazoe, Seiji; Tsukuda, Tatsuya; Häkkinen, Hannu

    2015-01-28

    We report on how the transition from the bulk structure to the cluster-specific structure occurs in n-dodecanethiolate-protected gold clusters, Au(n)(SC12)m. To elucidate this transition, we isolated a series of Au(n)(SC12)m in the n range from 38 to ∼520, containing five newly identified or newly isolated clusters, Au104(SC12)45, Au(∼226)(SC12)(∼76), Au(∼253)(SC12)(∼90), Au(∼356)(SC12)(∼112), and Au(∼520)(SC12)(∼130), using reverse-phase high-performance liquid chromatography. Low-temperature optical absorption spectroscopy, powder X-ray diffractometry, and density functional theory (DFT) calculations revealed that the Au cores of Au144(SC12)60 and smaller clusters have molecular-like electronic structures and non-fcc geometric structures, whereas the structures of the Au cores of larger clusters resemble those of the bulk gold. A new structure model is proposed for Au104(SC12)45 based on combined approach between experiments and DFT calculations.

  8. On the application of the weak-beam technique to the determination of the sizes of small point-defect clusters in ion-irradiated copper

    International Nuclear Information System (INIS)

    Jenkins, M. L.

    1998-01-01

    We have made an analysis of the conditions necessary for the successful use of the weak-beam technique for identifying and characterizing small point-defect clusters in ion-irradiated copper. The visibility of small defects was found to depend only weakly on the magnitude of the beam-convergence. In general, the image sizes of small clusters were found to be most sensitive to the magnitude of Sa with the image sizes of some individual defects changing by large amounts with changes as small as 0.025 nm -1 . The most reliable information on the true defect size is likely to be obtained by taking a series of 5-9 micrographs with a systematic variation of deviation parameter from 0.2-0.3 nm -1 . This procedure allows size information to be obtained down to a resolution limit of about 0.5 nm for defects situated throughout a foil thickness of 60 nm. The technique has been applied to the determination of changes in the sizes of small defects produced by a low-temperature in-situ irradiation and annealing experiment

  9. Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

    Science.gov (United States)

    Farberovich, Oleg V.; Mazalova, Victoria L.; Soldatov, Alexander V.

    2015-11-01

    We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals Jij of the nanosystem Ni7-Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni7-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy pattern with the

  10. Nanocrystal Size-Dependent Efficiency of Quantum Dot Sensitized Solar Cells in the Strongly Coupled CdSe Nanocrystals/TiO2 System.

    Science.gov (United States)

    Yun, Hyeong Jin; Paik, Taejong; Diroll, Benjamin; Edley, Michael E; Baxter, Jason B; Murray, Christopher B

    2016-06-15

    Light absorption and electron injection are important criteria determining solar energy conversion efficiency. In this research, monodisperse CdSe quantum dots (QDs) are synthesized with five different diameters, and the size-dependent solar energy conversion efficiency of CdSe quantum dot sensitized solar cell (QDSSCs) is investigated by employing the atomic inorganic ligand, S(2-). Absorbance measurements and transmission electron microscopy show that the diameters of the uniform CdSe QDs are 2.5, 3.2, 4.2, 6.4, and 7.8 nm. Larger CdSe QDs generate a larger amount of charge under the irradiation of long wavelength photons, as verified by the absorbance results and the measurements of the external quantum efficiencies. However, the smaller QDs exhibit faster electron injection kinetics from CdSe QDs to TiO2 because of the high energy level of CBCdSe, as verified by time-resolved photoluminescence and internal quantum efficiency results. Importantly, the S(2-) ligand significantly enhances the electronic coupling between the CdSe QDs and TiO2, yielding an enhancement of the charge transfer rate at the interfacial region. As a result, the S(2-) ligand helps improve the new size-dependent solar energy conversion efficiency, showing best performance with 4.2-nm CdSe QDs, whereas conventional ligand, mercaptopropionic acid, does not show any differences in efficiency according to the size of the CdSe QDs. The findings reported herein suggest that the atomic inorganic ligand reinforces the influence of quantum confinement on the solar energy conversion efficiency of QDSSCs.

  11. Nanometer size 3d–4d and 3d–5d substitutional clusters: Promising candidates for magnetic storageapplications

    KAUST Repository

    Mokkath, Junais Habeeb

    2013-01-01

    Spin-polarized density-functional calculations including spin-orbit coupling (SOC) have been performed for FemRhn and FemPtn clusters having N=m+n,N≤19 atoms. The spin magnetic moments, orbital magnetic moments, and the magnetic anisotropy energies

  12. Confined SnO2 quantum-dot clusters in graphene sheets as high-performance anodes for lithium-ion batteries.

    Science.gov (United States)

    Zhu, Chengling; Zhu, Shenmin; Zhang, Kai; Hui, Zeyu; Pan, Hui; Chen, Zhixin; Li, Yao; Zhang, Di; Wang, Da-Wei

    2016-05-16

    Construction of metal oxide nanoparticles as anodes is of special interest for next-generation lithium-ion batteries. The main challenge lies in their rapid capacity fading caused by the structural degradation and instability of solid-electrolyte interphase (SEI) layer during charge/discharge process. Herein, we address these problems by constructing a novel-structured SnO2-based anode. The novel structure consists of mesoporous clusters of SnO2 quantum dots (SnO2 QDs), which are wrapped with reduced graphene oxide (RGO) sheets. The mesopores inside the clusters provide enough room for the expansion and contraction of SnO2 QDs during charge/discharge process while the integral structure of the clusters can be maintained. The wrapping RGO sheets act as electrolyte barrier and conductive reinforcement. When used as an anode, the resultant composite (MQDC-SnO2/RGO) shows an extremely high reversible capacity of 924 mAh g(-1) after 200 cycles at 100 mA g(-1), superior capacity retention (96%), and outstanding rate performance (505 mAh g(-1) after 1000 cycles at 1000 mA g(-1)). Importantly, the materials can be easily scaled up under mild conditions. Our findings pave a new way for the development of metal oxide towards enhanced lithium storage performance.

  13. Confined SnO2 quantum-dot clusters in graphene sheets as high-performance anodes for lithium-ion batteries

    Science.gov (United States)

    Zhu, Chengling; Zhu, Shenmin; Zhang, Kai; Hui, Zeyu; Pan, Hui; Chen, Zhixin; Li, Yao; Zhang, Di; Wang, Da-Wei

    2016-01-01

    Construction of metal oxide nanoparticles as anodes is of special interest for next-generation lithium-ion batteries. The main challenge lies in their rapid capacity fading caused by the structural degradation and instability of solid-electrolyte interphase (SEI) layer during charge/discharge process. Herein, we address these problems by constructing a novel-structured SnO2-based anode. The novel structure consists of mesoporous clusters of SnO2 quantum dots (SnO2 QDs), which are wrapped with reduced graphene oxide (RGO) sheets. The mesopores inside the clusters provide enough room for the expansion and contraction of SnO2 QDs during charge/discharge process while the integral structure of the clusters can be maintained. The wrapping RGO sheets act as electrolyte barrier and conductive reinforcement. When used as an anode, the resultant composite (MQDC-SnO2/RGO) shows an extremely high reversible capacity of 924 mAh g−1 after 200 cycles at 100 mA g−1, superior capacity retention (96%), and outstanding rate performance (505 mAh g−1 after 1000 cycles at 1000 mA g−1). Importantly, the materials can be easily scaled up under mild conditions. Our findings pave a new way for the development of metal oxide towards enhanced lithium storage performance. PMID:27181691

  14. Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters

    Science.gov (United States)

    Linton, Kirsty A.; Wright, Timothy G.; Besley, Nicholas A.

    2018-03-01

    Quantum chemical methods including Møller-Plesset perturbation (MP2) theory and density functional theory (DFT) have been used to study the structure, spectroscopy and reactivity of NO+.(H2O)n=1-5 clusters. MP2/6-311++G** calculations are shown to describe the structure and spectroscopy of the clusters well. DFT calculations with exchange-correlation functionals with a low fraction of Hartree-Fock exchange give a binding energy of NO+.(H2O) that is too high and incorrectly predict the lowest energy structure of NO+.(H2O)2, and this error may be associated with a delocalization of charge onto the water molecule directly binding to NO+. Ab initio molecular dynamics (AIMD) simulations were performed to study the NO+.(H2O)5 H+.(H2O)4 + HONO reaction to investigate the formation of HONO from NO+.(H2O)5. Whether an intracluster reaction to form HONO is observed depends on the level of electronic structure theory used. Of note is that methods that accurately describe the relative energies of the product and reactant clusters did not show reactions on the timescales studied. This suggests that in the upper atmosphere the reaction may occur owing to the energy present in the NO+.(H2O)5 complex following its formation. This article is part of the theme issue `Modern theoretical chemistry'.

  15. DNA-Protected Silver Clusters for Nanophotonics

    Directory of Open Access Journals (Sweden)

    Elisabeth Gwinn

    2015-02-01

    Full Text Available DNA-protected silver clusters (AgN-DNA possess unique fluorescence properties that depend on the specific DNA template that stabilizes the cluster. They exhibit peak emission wavelengths that range across the visible and near-IR spectrum. This wide color palette, combined with low toxicity, high fluorescence quantum yields of some clusters, low synthesis costs, small cluster sizes and compatibility with DNA are enabling many applications that employ AgN-DNA. Here we review what is known about the underlying composition and structure of AgN-DNA, and how these relate to the optical properties of these fascinating, hybrid biomolecule-metal cluster nanomaterials. We place AgN-DNA in the general context of ligand-stabilized metal clusters and compare their properties to those of other noble metal clusters stabilized by small molecule ligands. The methods used to isolate pure AgN-DNA for analysis of composition and for studies of solution and single-emitter optical properties are discussed. We give a brief overview of structurally sensitive chiroptical studies, both theoretical and experimental, and review experiments on bringing silver clusters of distinct size and color into nanoscale DNA assemblies. Progress towards using DNA scaffolds to assemble multi-cluster arrays is also reviewed.

  16. Evaluation of the detachment energy of hydrated phosphate anion over a wide range of cluster size and revisiting solvent-berg model: a theoretical study

    Science.gov (United States)

    Pathak, Arup Kumar

    2014-12-01

    An explicit analytical expression has been obtained for vertical detachment energy (VDE) that can be used to calculate the same over a wide range (both stable and unstable regions) of cluster sizes including the bulk from the knowledge of VDE for a finite number of stable clusters (n = 16-23). The calculated VDE for the bulk is found to be very good in agreement (within 1%) with the available experimental result and the domain of instability lies between n = 0 and n = 15 for the hydrated clusters, PO3 -4 . nH2O. The minimum number (n0) of water molecules needed to stabilise the phosphate anion is 16. We are able to explain the origin of solvent-berg model and anomalous conductivity from the knowledge of first stable cluster. We have also provided a scheme to calculate the radius of the solvent-berg for phosphate anion. The calculated conductivity using Stokes-Einstein relation and the radius of solvent-berg is found to be very good in agreement (within 4%) with the available experimental results.

  17. The nano-fractal structured tungsten oxides films with high thermal stability prepared by the deposition of size-selected W clusters

    Energy Technology Data Exchange (ETDEWEB)

    Park, Eun Ji; Kim, Young Dok [Sungkyunkwan University, Department of Chemistry, Suwon (Korea, Republic of); Dollinger, Andreas; Huether, Lukas; Blankenhorn, Moritz; Koehler, Kerstine; Gantefoer, Gerd [Konstanz University, Department of Physics, Constance (Germany); Seo, Hyun Ook [Sangmyung University, Department of Chemistry and Energy Engineering, Seoul (Korea, Republic of)

    2017-06-15

    Size-selected W{sub n}{sup -} clusters (n = 1650) were deposited on the highly ordered pyrolytic graphite surface at room temperature under high vacuum conditions by utilizing a magnetron sputtering source and a magnet sector field. Moreover, geometrical structure and surface chemical states of deposited clusters were analyzed by in situ scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy, respectively. The formation of 2-D islands (lateral size ∝150 nm) with multiple dendritic arms was observed by STM, and the structure of the individual W{sub 1650} clusters survived within the dendritic arms. To study the thermal stability of the nano-fractal structure under the atmospheric conditions, the sample was brought to the ambient air conditions and sequentially post-annealed at 200, 300, and 500 C in the air. The nano-fractal structure was maintained after the 1st post-annealing process at 200 C for 1 h in the air, and the subsequent 2nd post-annealing at 300 C (for 1 h, in the air) also did not induce any noticeable change in the topological structure of the sample. The topological changes were observed only after the further post-annealing at a higher temperature (at 500 C, 1 h) in the air. We show high potential use of these nano-structured films of tungsten oxides in ambient conditions. (orig.)

  18. Computational Study of Magic-Size CdSe Clusters with Complementary Passivation by Carboxylic and Amine Ligands

    KAUST Repository

    Voznyy, Oleksandr; Mokkath, Junais Habeeb; Jain, Ankit; Sargent, Edward H.; Schwingenschlö gl, Udo

    2016-01-01

    The electronic and optical properties of tetrahedral CdSe magic clusters (average diameter.5 nm) protected by carboxyl and amine ligands, which correspond to previously reported experimental structures, are studied using density functional theory. We find extreme ligand packing densities, capping every single dangling bond of the inorganic core, strong dependence of the Z-type metal carboxylate binding on the amount of excess amine, and potential for improved photoluminescence upon replacing phenyl ligands with alkanes. The computed absorption spectra of the Cd35Se20 cluster agree well with experiments, resolving the 0.2 eV splitting of the first exciton peak due to spin-orbit coupling. We discuss the origin of the significant broadening of the optical spectra as due to phonons and structural variations in the ligand configurations and inorganic core apexes. © 2016 American Chemical Society.

  19. Computational Study of Magic-Size CdSe Clusters with Complementary Passivation by Carboxylic and Amine Ligands

    KAUST Repository

    Voznyy, Oleksandr

    2016-04-28

    The electronic and optical properties of tetrahedral CdSe magic clusters (average diameter.5 nm) protected by carboxyl and amine ligands, which correspond to previously reported experimental structures, are studied using density functional theory. We find extreme ligand packing densities, capping every single dangling bond of the inorganic core, strong dependence of the Z-type metal carboxylate binding on the amount of excess amine, and potential for improved photoluminescence upon replacing phenyl ligands with alkanes. The computed absorption spectra of the Cd35Se20 cluster agree well with experiments, resolving the 0.2 eV splitting of the first exciton peak due to spin-orbit coupling. We discuss the origin of the significant broadening of the optical spectra as due to phonons and structural variations in the ligand configurations and inorganic core apexes. © 2016 American Chemical Society.

  20. Nanometer size 3d–4d and 3d–5d substitutional clusters: Promising candidates for magnetic storageapplications

    KAUST Repository

    Mokkath, Junais Habeeb

    2013-05-01

    Spin-polarized density-functional calculations including spin-orbit coupling (SOC) have been performed for FemRhn and FemPtn clusters having N=m+n,N≤19 atoms. The spin magnetic moments, orbital magnetic moments, and the magnetic anisotropy energies have been determined. A significant enhancement of magnetic anisotropy energies is found by the substitutional nanoalloying of Fe with Rh and Pt atoms. We obtained a remarkable non-monotonous dependence of the MAE as a function of Fe content, i.e., upon going from pure Fe to pure Rh and Pt. The substitutional nanoalloying boost the magnetic anisotropy energies by creating significant cluster symmetry lowerings. © 2013 Elsevier B.V.

  1. Fragmentation of size-selected Xe clusters: Why does the monomer ion channel dominate the Xen and Krn ionization?

    Czech Academy of Sciences Publication Activity Database

    Poterya, Viktoriya; Fárník, Michal; Buck, U.; Bonhomommeneau, D.; Halberstadt, N.

    2009-01-01

    Roč. 280, 1-3 (2009), s. 78-84 ISSN 1387-3806 R&D Projects: GA AV ČR KAN400400651; GA ČR GA203/06/1290 Institutional research plan: CEZ:AV0Z40400503 Keywords : cluster * fragmentation * ionization * molecular beam scattering Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.117, year: 2009

  2. SU-D-204-01: A Methodology Based On Machine Learning and Quantum Clustering to Predict Lung SBRT Dosimetric Endpoints From Patient Specific Anatomic Features

    Energy Technology Data Exchange (ETDEWEB)

    Lafata, K; Ren, L; Wu, Q; Kelsey, C; Hong, J; Cai, J; Yin, F [Duke University Medical Center, Durham, NC (United States)

    2016-06-15

    Purpose: To develop a data-mining methodology based on quantum clustering and machine learning to predict expected dosimetric endpoints for lung SBRT applications based on patient-specific anatomic features. Methods: Ninety-three patients who received lung SBRT at our clinic from 2011–2013 were retrospectively identified. Planning information was acquired for each patient, from which various features were extracted using in-house semi-automatic software. Anatomic features included tumor-to-OAR distances, tumor location, total-lung-volume, GTV and ITV. Dosimetric endpoints were adopted from RTOG-0195 recommendations, and consisted of various OAR-specific partial-volume doses and maximum point-doses. First, PCA analysis and unsupervised quantum-clustering was used to explore the feature-space to identify potentially strong classifiers. Secondly, a multi-class logistic regression algorithm was developed and trained to predict dose-volume endpoints based on patient-specific anatomic features. Classes were defined by discretizing the dose-volume data, and the feature-space was zero-mean normalized. Fitting parameters were determined by minimizing a regularized cost function, and optimization was performed via gradient descent. As a pilot study, the model was tested on two esophageal dosimetric planning endpoints (maximum point-dose, dose-to-5cc), and its generalizability was evaluated with leave-one-out cross-validation. Results: Quantum-Clustering demonstrated a strong separation of feature-space at 15Gy across the first-and-second Principle Components of the data when the dosimetric endpoints were retrospectively identified. Maximum point dose prediction to the esophagus demonstrated a cross-validation accuracy of 87%, and the maximum dose to 5cc demonstrated a respective value of 79%. The largest optimized weighting factor was placed on GTV-to-esophagus distance (a factor of 10 greater than the second largest weighting factor), indicating an intuitively strong

  3. Quantifying Complexity in Quantum Phase Transitions via Mutual Information Complex Networks.

    Science.gov (United States)

    Valdez, Marc Andrew; Jaschke, Daniel; Vargas, David L; Carr, Lincoln D

    2017-12-01

    We quantify the emergent complexity of quantum states near quantum critical points on regular 1D lattices, via complex network measures based on quantum mutual information as the adjacency matrix, in direct analogy to quantifying the complexity of electroencephalogram or functional magnetic resonance imaging measurements of the brain. Using matrix product state methods, we show that network density, clustering, disparity, and Pearson's correlation obtain the critical point for both quantum Ising and Bose-Hubbard models to a high degree of accuracy in finite-size scaling for three classes of quantum phase transitions, Z_{2}, mean field superfluid to Mott insulator, and a Berzinskii-Kosterlitz-Thouless crossover.

  4. Quantifying Complexity in Quantum Phase Transitions via Mutual Information Complex Networks

    Science.gov (United States)

    Valdez, Marc Andrew; Jaschke, Daniel; Vargas, David L.; Carr, Lincoln D.

    2017-12-01

    We quantify the emergent complexity of quantum states near quantum critical points on regular 1D lattices, via complex network measures based on quantum mutual information as the adjacency matrix, in direct analogy to quantifying the complexity of electroencephalogram or functional magnetic resonance imaging measurements of the brain. Using matrix product state methods, we show that network density, clustering, disparity, and Pearson's correlation obtain the critical point for both quantum Ising and Bose-Hubbard models to a high degree of accuracy in finite-size scaling for three classes of quantum phase transitions, Z2, mean field superfluid to Mott insulator, and a Berzinskii-Kosterlitz-Thouless crossover.

  5. Binding energy and preferred adsorption sites of CO on gold and silver-gold cluster cations: adsorption kinetics and quantum chemical calculations.

    Science.gov (United States)

    Neumaier, Marco; Weigend, Florian; Hampe, Oliver; Kappes, Manfred M

    2008-01-01

    We revisit the reactivity of trapped pure gold (Au(n)+, n cations (Ag(m)Au(n)+, m + n carbon monoxide as studied in a Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. The experimental results are discussed in terms of ab initio computations which provide a comprehensive picture of the chemical binding behaviour (like binding energy, adsorption sites, associated vibrational frequencies) of CO to the noble metal as a function of cluster size and composition. Starting from results for pure gold cluster cations for which an overall decrease of CO binding energy with increasing cluster size was experimentally observed--from about 1.09 +/- 0.1 eV (for n = 6) to below 0.65 +/- 0.1 eV (for n > 26) we demonstrate that metal--CO bond energies correlate with the total electron density and with the energy of the lowest unoccupied molecular orbital (LUMO) on the bare metal cluster cation as obtained by density functional theory (DFT) computations. This is a consequence of the predominantly sigma-donating character of the CO-M bond. Further support for this concept is found by contrasting the predictions of binding energies to the experimental results for small alloy cluster cations (Ag(m)Au(n)+, 4 < m + n < 7) as a function of composition. Here, binding energy drops with increasing silver content, while CO still binds always in a head-on fashion to a gold atom. Finally we show how the CO stretch frequency of Ag(m)Au(n)CO+ may be used to identify possible adsorption sites and pre-screen favorable isomers.

  6. Fragmentation dynamics of size selected pyrrole clusters prepared by electron impact ionization: Forming a solvated dimer ion core

    Czech Academy of Sciences Publication Activity Database

    Profant, V.; Poterya, Viktoriya; Fárník, Michal; Slavíček, P.; Buck, U.

    2007-01-01

    Roč. 111, č. 49 (2007), s. 12477-12486 ISSN 1089-5639 R&D Projects: GA AV ČR KAN400400651; GA ČR GA203/06/1290 Grant - others:GA ČR GP203/07/P449; University Grant(CZ) 8113-10/257852 Institutional research plan: CEZ:AV0Z40400503 Source of funding: V - iné verejné zdroje Keywords : pyrrole cluster s * structure * dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.918, year: 2007

  7. Restored symmetries, quark puzzle, and the Pomeron as a Josephson current. [Clustering effects, quantum supercurrents, cross sections, phase transitions, narrowing gap mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Mendes, R V [Instituto de Fisica e Matematica, Lisbon (Portugal)

    1976-07-01

    A special type of symmetry is studied, wherein manifest invariance is restored by direct integration over a set of spontaneously broken ground states. In addition to invariant states and multiplets these symmetry realizations are shown to lead, in general, to clustering effects and quantum supercurrents. A systematic exploration of these symmetry realizations is proposed, mostly in physical situations where it has so far been believed that the only consequences of the symmetry are invariant states and multiplets. An application of these ideas to the quark system yields a possible explanation for the unobservability of free quarks and an interpretation of the Pomeron as a generalized Josephson current. Furthermore, the 'narrowing gap mechanism' suggests an explanation for the behavior of the e/sup +/ e/sup -/ ..-->.. hadrons cross section and a speculation on an approaching phase transition in hadronic production and the observation of free quarks.

  8. Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

    International Nuclear Information System (INIS)

    Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.

    2016-01-01

    Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.

  9. Quantum size effects on spin-transfer torque in a double barrier magnetic tunnel junction with a nonmagnetic-metal (semiconductor) spacer

    International Nuclear Information System (INIS)

    Daqiq, Reza; Ghobadi, Nader

    2016-01-01

    We study the quantum size effects of an MgO-based double barrier magnetic tunnel junction with a nonmagnetic-metal (DBMTJ-NM) (semiconductor (DBMTJ-SC)) spacer on the charge current and the spin-transfer torque (STT) components using non-equilibrium Green's function (NEGF) formalism. The results show oscillatory behavior due to the resonant tunneling effect depending on the structure parameters. We find that the charge current and the STT components in the DBMTJ-SC demonstrate the magnitude enhancement in comparison with the DBMTJ-NM. The bias dependence of the STT components in a DBMTJ-NM shows different behavior in comparison with spin valves and conventional MTJs. Therefore, by choosing a specific SC spacer with suitable thickness in a DBMTJ the charge current and the STT components significantly increase so that one can design a device with high STT and faster magnetization switching. - Highlights: • The quantum size effects are studied in double barrier magnetic tunnel junctions. • Spin torque (ST) components oscillate for increasing of middle spacer thicknesses. • Due to the resonant tunneling in the quantum well, oscillations have appeared. • By replacement a metal spacer with a semiconductor (ZnO) ST has increased. • The ST components vs. bias show gradually decreasing unlike spin valves or MTJs.

  10. Quantum size effects on spin-transfer torque in a double barrier magnetic tunnel junction with a nonmagnetic-metal (semiconductor) spacer

    Energy Technology Data Exchange (ETDEWEB)

    Daqiq, Reza; Ghobadi, Nader

    2016-07-15

    We study the quantum size effects of an MgO-based double barrier magnetic tunnel junction with a nonmagnetic-metal (DBMTJ-NM) (semiconductor (DBMTJ-SC)) spacer on the charge current and the spin-transfer torque (STT) components using non-equilibrium Green's function (NEGF) formalism. The results show oscillatory behavior due to the resonant tunneling effect depending on the structure parameters. We find that the charge current and the STT components in the DBMTJ-SC demonstrate the magnitude enhancement in comparison with the DBMTJ-NM. The bias dependence of the STT components in a DBMTJ-NM shows different behavior in comparison with spin valves and conventional MTJs. Therefore, by choosing a specific SC spacer with suitable thickness in a DBMTJ the charge current and the STT components significantly increase so that one can design a device with high STT and faster magnetization switching. - Highlights: • The quantum size effects are studied in double barrier magnetic tunnel junctions. • Spin torque (ST) components oscillate for increasing of middle spacer thicknesses. • Due to the resonant tunneling in the quantum well, oscillations have appeared. • By replacement a metal spacer with a semiconductor (ZnO) ST has increased. • The ST components vs. bias show gradually decreasing unlike spin valves or MTJs.

  11. Universal Signatures of Quantum Critical Points from Finite-Size Torus Spectra: A Window into the Operator Content of Higher-Dimensional Conformal Field Theories.

    Science.gov (United States)

    Schuler, Michael; Whitsitt, Seth; Henry, Louis-Paul; Sachdev, Subir; Läuchli, Andreas M

    2016-11-18

    The low-energy spectra of many body systems on a torus, of finite size L, are well understood in magnetically ordered and gapped topological phases. However, the spectra at quantum critical points separating such phases are largely unexplored for (2+1)D systems. Using a combination of analytical and numerical techniques, we accurately calculate and analyze the low-energy torus spectrum at an Ising critical point which provides a universal fingerprint of the underlying quantum field theory, with the energy levels given by universal numbers times 1/L. We highlight the implications of a neighboring topological phase on the spectrum by studying the Ising* transition (i.e. the transition between a Z_{2} topological phase and a trivial paramagnet), in the example of the toric code in a longitudinal field, and advocate a phenomenological picture that provides qualitative insight into the operator content of the critical field theory.

  12. RHAPSODY. I. STRUCTURAL PROPERTIES AND FORMATION HISTORY FROM A STATISTICAL SAMPLE OF RE-SIMULATED CLUSTER-SIZE HALOS

    International Nuclear Information System (INIS)

    Wu, Hao-Yi; Hahn, Oliver; Wechsler, Risa H.; Mao, Yao-Yuan; Behroozi, Peter S.

    2013-01-01

    We present the first results from the RHAPSODY cluster re-simulation project: a sample of 96 'zoom-in' simulations of dark matter halos of 10 14.8±0.05 h –1 M ☉ , selected from a 1 h –3 Gpc 3 volume. This simulation suite is the first to resolve this many halos with ∼5 × 10 6 particles per halo in the cluster mass regime, allowing us to statistically characterize the distribution of and correlation between halo properties at fixed mass. We focus on the properties of the main halos and how they are affected by formation history, which we track back to z = 12, over five decades in mass. We give particular attention to the impact of the formation history on the density profiles of the halos. We find that the deviations from the Navarro-Frenk-White (NFW) model and the Einasto model depend on formation time. Late-forming halos tend to have considerable deviations from both models, partly due to the presence of massive subhalos, while early-forming halos deviate less but still significantly from the NFW model and are better described by the Einasto model. We find that the halo shapes depend only moderately on formation time. Departure from spherical symmetry impacts the density profiles through the anisotropic distribution of massive subhalos. Further evidence of the impact of subhalos is provided by analyzing the phase-space structure. A detailed analysis of the properties of the subhalo population in RHAPSODY is presented in a companion paper.

  13. Combining multiple hypothesis testing and affinity propagation clustering leads to accurate, robust and sample size independent classification on gene expression data

    Directory of Open Access Journals (Sweden)

    Sakellariou Argiris

    2012-10-01

    Full Text Available Abstract Background A feature selection method in microarray gene expression data should be independent of platform, disease and dataset size. Our hypothesis is that among the statistically significant ranked genes in a gene list, there should be clusters of genes that share similar biological functions related to the investigated disease. Thus, instead of keeping N top ranked genes, it would be more appropriate to define and keep a number of gene cluster exemplars. Results We propose a hybrid FS method (mAP-KL, which combines multiple hypothesis testing and affinity propagation (AP-clustering algorithm along with the Krzanowski & Lai cluster quality index, to select a small yet informative subset of genes. We applied mAP-KL on real microarray data, as well as on simulated data, and compared its performance against 13 other feature selection approaches. Across a variety of diseases and number of samples, mAP-KL presents competitive classification results, particularly in neuromuscular diseases, where its overall AUC score was 0.91. Furthermore, mAP-KL generates concise yet biologically relevant and informative N-gene expression signatures, which can serve as a valuable tool for diagnostic and prognostic purposes, as well as a source of potential disease biomarkers in a broad range of diseases. Conclusions mAP-KL is a data-driven and classifier-independent hybrid feature selection method, which applies to any disease classification problem based on microarray data, regardless of the available samples. Combining multiple hypothesis testing and AP leads to subsets of genes, which classify unknown samples from both, small and large patient cohorts with high accuracy.

  14. Quantum dots

    International Nuclear Information System (INIS)

    Kouwenhoven, L.; Marcus, C.

    1998-01-01

    Quantum dots are man-made ''droplets'' of charge that can contain anything from a single electron to a collection of several thousand. Their typical dimensions range from nanometres to a few microns, and their size, shape and interactions can be precisely controlled through the use of advanced nanofabrication technology. The physics of quantum dots shows many parallels with the behaviour of naturally occurring quantum systems in atomic and nuclear physics. Indeed, quantum dots exemplify an important trend in condensed-matter physics in which researchers study man-made objects rather than real atoms or nuclei. As in an atom, the energy levels in a quantum dot become quantized due to the confinement of electrons. With quantum dots, however, an experimentalist can scan through the entire periodic table by simply changing a voltage. In this article the authors describe how quantum dots make it possible to explore new physics in regimes that cannot otherwise be accessed in the laboratory. (UK)

  15. Application of cluster and discriminant analyses to diagnose lithological heterogeneity of the parent material according to its particle-size distribution

    Science.gov (United States)

    Giniyatullin, K. G.; Valeeva, A. A.; Smirnova, E. V.

    2017-08-01

    Particle-size distribution in soddy-podzolic and light gray forest soils of the Botanical Garden of Kazan Federal University has been studied. The cluster analysis of data on the samples from genetic soil horizons attests to the lithological heterogeneity of the profiles of all the studied soils. It is probable that they are developed from the two-layered sediments with the upper colluvial layer underlain by the alluvial layer. According to the discriminant analysis, the major contribution to the discrimination of colluvial and alluvial layers is that of the fraction >0.25 mm. The results of canonical analysis show that there is only one significant discriminant function that separates alluvial and colluvial sediments on the investigated territory. The discriminant function correlates with the contents of fractions 0.05-0.01, 0.25-0.05, and >0.25 mm. Classification functions making it possible to distinguish between alluvial and colluvial sediments have been calculated. Statistical assessment of particle-size distribution data obtained for the plow horizons on ten plowed fields within the garden indicates that this horizon is formed from colluvial sediments. We conclude that the contents of separate fractions and their ratios cannot be used as a universal criterion of the lithological heterogeneity. However, adequate combination of the cluster and discriminant analyses makes it possible to give a comprehensive assessment of the lithology of soil samples from data on the contents of sand and silt fractions, which considerably increases the information value and reliability of the results.

  16. Quantum chemical analysis of thermodynamics of 2D cluster formation of alkanes at the water/vapor interface in the presence of aliphatic alcohols.

    Science.gov (United States)

    Vysotsky, Yu B; Kartashynska, E S; Belyaeva, E A; Fainerman, V B; Vollhardt, D; Miller, R

    2015-11-21

    Using the quantum chemical semi-empirical PM3 method it is shown that aliphatic alcohols favor the spontaneous clusterization of vaporous alkanes at the water surface due to the change of adsorption from the barrier to non-barrier mechanism. A theoretical model of the non-barrier mechanism for monolayer formation is developed. In the framework of this model alcohols (or any other surfactants) act as 'floats', which interact with alkane molecules of the vapor phase using their hydrophobic part, whereas the hydrophilic part is immersed into the water phase. This results in a significant increase of contact effectiveness of alkanes with the interface during the adsorption and film formation. The obtained results are in good agreement with the existing experimental data. To test the model the thermodynamic and structural parameters of formation and clusterization are calculated for vaporous alkanes C(n)H(2n+2) (n(CH3) = 6-16) at the water surface in the presence of aliphatic alcohols C(n)H(2n+1)OH (n(OH) = 8-16) at 298 K. It is shown that the values of clusterization enthalpy, entropy and Gibbs' energy per one monomer of the cluster depend on the chain lengths of corresponding alcohols and alkanes, the alcohol molar fraction in the monolayers formed, and the shift of the alkane molecules with respect to the alcohol molecules Δn. Two possible competitive structures of mixed 2D film alkane-alcohol are considered: 2D films 1 with single alcohol molecules enclosed by alkane molecules (the alcohols do not form domains) and 2D films 2 that contain alcohol domains enclosed by alkane molecules. The formation of the alkane films of the first type is nearly independent of the surfactant type present at the interface, but depends on their molar fraction in the monolayer formed and the chain length of the compounds participating in the clusterization, whereas for the formation of the films of the second type the interaction between the hydrophilic parts of the surfactant is

  17. Application of cluster computing in materials science

    International Nuclear Information System (INIS)

    Kuzmin, A.

    2006-01-01

    Solution of many problems in materials science requires that high performance computing (HPC) be used. Therefore, a cluster computer, Latvian Super-cluster (LASC), was constructed at the Institute of Solid State Physics of the University of Latvia in 2002. The LASC is used for advanced research in the fields of quantum chemistry, solid state physics and nano materials. In this work we overview currently available computational technologies and exemplify their application by interpretation of x-ray absorption spectra for nano-sized ZnO. (author)

  18. Meaningful Effect Sizes, Intraclass Correlations, and Proportions of Variance Explained by Covariates for Planning Two- and Three-Level Cluster Randomized Trials of Social and Behavioral Outcomes.

    Science.gov (United States)

    Dong, Nianbo; Reinke, Wendy M; Herman, Keith C; Bradshaw, Catherine P; Murray, Desiree W

    2016-09-30

    There is a need for greater guidance regarding design parameters and empirical benchmarks for social and behavioral outcomes to inform assumptions in the design and interpretation of cluster randomized trials (CRTs). We calculated the empirical reference values on critical research design parameters associated with statistical power for children's social and behavioral outcomes, including effect sizes, intraclass correlations (ICCs), and proportions of variance explained by a covariate at different levels (R 2 ). Children from kindergarten to Grade 5 in the samples from four large CRTs evaluating the effectiveness of two classroom- and two school-level preventive interventions. Teacher ratings of students' social and behavioral outcomes using the Teacher Observation of Classroom Adaptation-Checklist and the Social Competence Scale-Teacher. Two types of effect size benchmarks were calculated: (1) normative expectations for change and (2) policy-relevant demographic performance gaps. The ICCs and R 2 were calculated using two-level hierarchical linear modeling (HLM), where students are nested within schools, and three-level HLM, where students were nested within classrooms, and classrooms were nested within schools. Comprehensive tables of benchmarks and ICC values are provided to inform prevention researchers in interpreting the effect size of interventions and conduct power analyses for designing CRTs of children's social and behavioral outcomes. The discussion also provides a demonstration for how to use the parameter reference values provided in this article to calculate the sample size for two- and three-level CRTs designs. © The Author(s) 2016.

  19. Effects of growth temperature and arsenic pressure on size distribution and density of InAs quantum dots on Si (001)

    International Nuclear Information System (INIS)

    Zhao, Z.M.; Hul'ko, O.; Kim, H.J.; Liu, J.; Shi, B.; Xie, Y.H.

    2005-01-01

    InAs self-assembled quantum dots (QDs) were grown on Si (001) substrates via molecular beam epitaxy. The size distribution and density of InAs QDs grown under different conditions were studied using plan-view transmission electron microscopy. Dot density was shown to strongly depend on arsenic beam equivalent pressure (BEP) ranging from 2.8x10 -5 to 1.2x10 -3 Pa. In contrast, dot density was nearly independent of substrate temperature from 295 to 410 deg. C under constant arsenic BEP, while broadening of size distribution was observed with increasing temperature. The mechanism accounting for some of the main features of the experimental observations is discussed. Finally, InAs quantum dots with optimized narrow size distribution and high density were grown at low arsenic BEP of 7.2 x10 -5 Pa and low temperature of 250 deg. C followed by annealing at arsenic BEP of 1.9 x10 -4 Pa and temperature of 410 deg. C

  20. Quantum tunneling of magnetization and related phenomena in molecular materials.

    Science.gov (United States)

    Gatteschi, Dante; Sessoli, Roberta

    2003-01-20

    Molecules comprising a large number of coupled paramagnetic centers are attracting much interest because they may show properties which are intermediate between those of simple paramagnets and classical bulk magnets and provide unambiguous evidence of quantum size effects in magnets. To date, two cluster families, usually referred to as Mn12 and Fe8, have been used to test theories. However, it is reasonable to predict that other classes of molecules will be discovered which have similar or superior properties. To do this it is necessary that synthetic chemists have a good understanding of the correlation between the structure and properties of the molecules, for this it is necessary that concepts such as quantum tunneling, quantum coherence, quantum oscillations are understood. The goal of this article is to review the fundamental concepts needed to understand quantum size effects in molecular magnets and to critically report what has been done in the field to date.

  1. Quantum magnetism

    CERN Document Server

    Richter, Johannes; Farnell, Damian; Bishop, Raymod

    2004-01-01

    The investigation of magnetic systems where quantum effects play a dominant role has become a very active branch of solid-state-physics research in its own right. The first three chapters of the "Quantum Magnetism" survey conceptual problems and provide insights into the classes of systems considered, namely one-dimensional, two-dimensional and molecular magnets. The following chapters introduce the methods used in the field of quantum magnetism, including spin wave analysis, exact diagonalization, quantum field theory, coupled cluster methods and the Bethe ansatz. The book closes with a chapter on quantum phase transitions and a contribution that puts the wealth of phenomena into the context of experimental solid-state physics. Closing a gap in the literature, this volume is intended both as an introductory text at postgraduate level and as a modern, comprehensive reference for researchers in the field.

  2. The effect of temperature and dot size on the spectral properties of colloidal InP/ZnS core-shell quantum dots.

    Science.gov (United States)

    Narayanaswamy, Arun; Feiner, L F; Meijerink, A; van der Zaag, P J

    2009-09-22

    Visual color changes between 300 and 510 K were observed in the photoluminescence (PL) of colloidal InP/ZnS core-shell nanocrystals. A subsequent study of PL spectra in the range 2-510 K and fitting the temperature dependent line shift and line width to theoretical models show that the dominant (dephasing) interaction is due to scattering by acoustic phonons of about 23 meV. Low temperature photoluminescence excitation measurements show that the excitonic band gap depends approximately inversely linearly on the quantum dot size d, which is distinctly weaker than the dependence predicted by current theories.

  3. Quantum lattice model solver HΦ

    Science.gov (United States)

    Kawamura, Mitsuaki; Yoshimi, Kazuyoshi; Misawa, Takahiro; Yamaji, Youhei; Todo, Synge; Kawashima, Naoki

    2017-08-01

    HΦ [aitch-phi ] is a program package based on the Lanczos-type eigenvalue solution applicable to a broad range of quantum lattice models, i.e., arbitrary quantum lattice models with two-body interactions, including the Heisenberg model, the Kitaev model, the Hubbard model and the Kondo-lattice model. While it works well on PCs and PC-clusters, HΦ also runs efficiently on massively parallel computers, which considerably extends the tractable range of the system size. In addition, unlike most existing packages, HΦ supports finite-temperature calculations through the method of thermal pure quantum (TPQ) states. In this paper, we explain theoretical background and user-interface of HΦ. We also show the benchmark results of HΦ on supercomputers such as the K computer at RIKEN Advanced Institute for Computational Science (AICS) and SGI ICE XA (Sekirei) at the Institute for the Solid State Physics (ISSP).

  4. Development of a composite large-size SiPM (assembled matrix) based modular detector cluster for MAGIC

    Energy Technology Data Exchange (ETDEWEB)

    Hahn, A., E-mail: ahahn@mpp.mpg.de [Max Planck Institute for Physics (Werner-Heisenberg-Institut), Föhringer Ring 6, 80805 München (Germany); Mazin, D., E-mail: mazin@mpp.mpg.de [Max Planck Institute for Physics (Werner-Heisenberg-Institut), Föhringer Ring 6, 80805 München (Germany); Institute for Cosmic Ray Research, The University of Tokyo, 5-1-5 Kashiwa-no-Ha, Kashiwa City, Chiba 277–8582 (Japan); Bangale, P., E-mail: priya@mpp.mpg.de [Max Planck Institute for Physics (Werner-Heisenberg-Institut), Föhringer Ring 6, 80805 München (Germany); Dettlaff, A., E-mail: todettl@mpp.mpg.de [Max Planck Institute for Physics (Werner-Heisenberg-Institut), Föhringer Ring 6, 80805 München (Germany); Fink, D., E-mail: fink@mpp.mpg.de [Max Planck Institute for Physics (Werner-Heisenberg-Institut), Föhringer Ring 6, 80805 München (Germany); Grundner, F., E-mail: grundner@mpp.mpg.de [Max Planck Institute for Physics (Werner-Heisenberg-Institut), Föhringer Ring 6, 80805 München (Germany); Haberer, W., E-mail: haberer@mpp.mpg.de [Max Planck Institute for Physics (Werner-Heisenberg-Institut), Föhringer Ring 6, 80805 München (Germany); Maier, R., E-mail: rma@mpp.mpg.de [Max Planck Institute for Physics (Werner-Heisenberg-Institut), Föhringer Ring 6, 80805 München (Germany); and others

    2017-02-11

    The MAGIC collaboration operates two 17 m diameter Imaging Atmospheric Cherenkov Telescopes (IACTs) on the Canary Island of La Palma. Each of the two telescopes is currently equipped with a photomultiplier tube (PMT) based imaging camera. Due to the advances in the development of Silicon Photomultipliers (SiPMs), they are becoming a widely used alternative to PMTs in many research fields including gamma-ray astronomy. Within the Otto-Hahn group at the Max Planck Institute for Physics, Munich, we are developing a SiPM based detector module for a possible upgrade of the MAGIC cameras and also for future experiments as, e.g., the Large Size Telescopes (LST) of the Cherenkov Telescope Array (CTA). Because of the small size of individual SiPM sensors (6 mm×6 mm) with respect to the 1-inch diameter PMTs currently used in MAGIC, we use a custom-made matrix of SiPMs to cover the same detection area. We developed an electronic circuit to actively sum up and amplify the SiPM signals. Existing non-imaging hexagonal light concentrators (Winston cones) used in MAGIC have been modified for the angular acceptance of the SiPMs by using C++ based ray tracing simulations. The first prototype based detector module includes seven channels and was installed into the MAGIC camera in May 2015. We present the results of the first prototype and its performance as well as the status of the project and discuss its challenges. - Highlights: • The design of the first SiPM large-size IACT pixel is described. • The simulation of the light concentrators is presented. • The temperature stability of the detector module is demonstrated. • The calibration procedure of SiPM device in the field is described.

  5. Chemical graph-theoretic cluster expansions

    International Nuclear Information System (INIS)

    Klein, D.J.

    1986-01-01

    A general computationally amenable chemico-graph-theoretic cluster expansion method is suggested as a paradigm for incorporation of chemical structure concepts in a systematic manner. The cluster expansion approach is presented in a formalism general enough to cover a variety of empirical, semiempirical, and even ab initio applications. Formally such approaches for the utilization of chemical structure-related concepts may be viewed as discrete analogues of Taylor series expansions. The efficacy of the chemical structure concepts then is simply bound up in the rate of convergence of the cluster expansions. In many empirical applications, e.g., boiling points, chromatographic separation coefficients, and biological activities, this rate of convergence has been observed to be quite rapid. More note will be made here of quantum chemical applications. Relations to questions concerning size extensivity of energies and size consistency of wave functions are addressed

  6. Benford analysis of quantum critical phenomena: First digit provides high finite-size scaling exponent while first two and further are not much better

    Science.gov (United States)

    Bera, Anindita; Mishra, Utkarsh; Singha Roy, Sudipto; Biswas, Anindya; Sen(De), Aditi; Sen, Ujjwal

    2018-06-01

    Benford's law is an empirical edict stating that the lower digits appear more often than higher ones as the first few significant digits in statistics of natural phenomena and mathematical tables. A marked proportion of such analyses is restricted to the first significant digit. We employ violation of Benford's law, up to the first four significant digits, for investigating magnetization and correlation data of paradigmatic quantum many-body systems to detect cooperative phenomena, focusing on the finite-size scaling exponents thereof. We find that for the transverse field quantum XY model, behavior of the very first significant digit of an observable, at an arbitrary point of the parameter space, is enough to capture the quantum phase transition in the model with a relatively high scaling exponent. A higher number of significant digits do not provide an appreciable further advantage, in particular, in terms of an increase in scaling exponents. Since the first significant digit of a physical quantity is relatively simple to obtain in experiments, the results have potential implications for laboratory observations in noisy environments.

  7. Development of a composite large-size SiPM (assembled matrix) based modular detector cluster for MAGIC

    Science.gov (United States)

    Hahn, A.; Mazin, D.; Bangale, P.; Dettlaff, A.; Fink, D.; Grundner, F.; Haberer, W.; Maier, R.; Mirzoyan, R.; Podkladkin, S.; Teshima, M.; Wetteskind, H.

    2017-02-01

    The MAGIC collaboration operates two 17 m diameter Imaging Atmospheric Cherenkov Telescopes (IACTs) on the Canary Island of La Palma. Each of the two telescopes is currently equipped with a photomultiplier tube (PMT) based imaging camera. Due to the advances in the development of Silicon Photomultipliers (SiPMs), they are becoming a widely used alternative to PMTs in many research fields including gamma-ray astronomy. Within the Otto-Hahn group at the Max Planck Institute for Physics, Munich, we are developing a SiPM based detector module for a possible upgrade of the MAGIC cameras and also for future experiments as, e.g., the Large Size Telescopes (LST) of the Cherenkov Telescope Array (CTA). Because of the small size of individual SiPM sensors (6 mm×6 mm) with respect to the 1-inch diameter PMTs currently used in MAGIC, we use a custom-made matrix of SiPMs to cover the same detection area. We developed an electronic circuit to actively sum up and amplify the SiPM signals. Existing non-imaging hexagonal light concentrators (Winston cones) used in MAGIC have been modified for the angular acceptance of the SiPMs by using C++ based ray tracing simulations. The first prototype based detector module includes seven channels and was installed into the MAGIC camera in May 2015. We present the results of the first prototype and its performance as well as the status of the project and discuss its challenges.

  8. Size filtering effect in vertical stacks of In(Ga)As/GaAs self-assembled quantum rings

    International Nuclear Information System (INIS)

    Ouerghui, W.; Melliti, A.; Maaref, M.A.; Martinez-Pastor, J.; Gomis, J.; Granados, D.; Garcia, J.M.

    2006-01-01

    We present a systematic study of closely In(Ga)As/InAs quantum rings (QRs) grown by molecular beam epitaxy (MBE). Photoluminescence (PL) experiments show a strong filtering effect in the ring being stacked and simultaneous linewidth narrowing for the appropriate layer thickness (thinner thickness). If the spacer thickness is further reduced, a strong coupling between the nanostructures is produced and the signal shifts to low energy

  9. Modeling electronic defects in La2CuO4 and LiCl using embedded quantum cluster methodology

    International Nuclear Information System (INIS)

    Grimes, R.W.; Shluger, A.L.; Baetzold, R.; Catlow, C.R.A.

    1991-01-01

    By exploiting recent developments in computer simulation methods the authors modeled the behavior of hole states in La 2 CuO 4 and excited state defects such as the exciton in LiCl. The authors methodology employs a Hartree-Fock cluster embedded in a classical surround. Although the method is discussed with respect to the hole and exciton defects in particular, the scope of the talk includes other material problems currently being investigated by this method. Thus, the types of problems for which the method are appropriate are illustrated and the present limitations are discussed

  10. Quantum computation

    International Nuclear Information System (INIS)

    Deutsch, D.

    1992-01-01

    As computers become ever more complex, they inevitably become smaller. This leads to a need for components which are fabricated and operate on increasingly smaller size scales. Quantum theory is already taken into account in microelectronics design. This article explores how quantum theory will need to be incorporated into computers in future in order to give them their components functionality. Computation tasks which depend on quantum effects will become possible. Physicists may have to reconsider their perspective on computation in the light of understanding developed in connection with universal quantum computers. (UK)

  11. The effect of peer-group size on the delivery of feedback in basic life support refresher training: a cluster randomized controlled trial.

    Science.gov (United States)

    Cho, Youngsuk; Je, Sangmo; Yoon, Yoo Sang; Roh, Hye Rin; Chang, Chulho; Kang, Hyunggoo; Lim, Taeho

    2016-07-04

    Students are largely providing feedback to one another when instructor facilitates peer feedback rather than teaching in group training. The number of students in a group affect the learning of students in the group training. We aimed to investigate whether a larger group size increases students' test scores on a post-training test with peer feedback facilitated by instructor after video-guided basic life support (BLS) refresher training. Students' one-rescuer adult BLS skills were assessed by a 2-min checklist-based test 1 year after the initial training. A cluster randomized controlled trial was conducted to evaluate the effect of student number in a group on BLS refresher training. Participants included 115 final-year medical students undergoing their emergency medicine clerkship. The median number of students was 8 in the large groups and 4 in the standard group. The primary outcome was to examine group differences in post-training test scores after video-guided BLS training. Secondary outcomes included the feedback time, number of feedback topics, and results of end-of-training evaluation questionnaires. Scores on the post-training test increased over three consecutive tests with instructor-led peer feedback, but not differ between large and standard groups. The feedback time was longer and number of feedback topics generated by students were higher in standard groups compared to large groups on the first and second tests. The end-of-training questionnaire revealed that the students in large groups preferred the smaller group size compared to their actual group size. In this BLS refresher training, the instructor-led group feedback increased the test score after tutorial video-guided BLS learning, irrespective of the group size. A smaller group size allowed more participations in peer feedback.

  12. Colloidal Synthesis of Quantum Confined Single Crystal CsPbBr3 Nanosheets with Lateral Size Control up to the Micrometer Range.

    Science.gov (United States)

    Shamsi, Javad; Dang, Zhiya; Bianchini, Paolo; Canale, Claudio; Stasio, Francesco Di; Brescia, Rosaria; Prato, Mirko; Manna, Liberato

    2016-06-15

    We report the nontemplated colloidal synthesis of single crystal CsPbBr3 perovskite nanosheets with lateral sizes up to a few micrometers and with thickness of just a few unit cells (i.e., below 5 nm), hence in the strong quantum confinement regime, by introducing short ligands (octanoic acid and octylamine) in the synthesis together with longer ones (oleic acid and oleylamine). The lateral size is tunable by varying the ratio of shorter ligands over longer ligands, while the thickness is mainly unaffected by this parameter and stays practically constant at 3 nm in all the syntheses conducted at short-to-long ligands volumetric ratio below 0.67. Beyond this ratio, control over the thickness is lost and a multimodal thickness distribution is observed.

  13. A novel reduction approach to fabricate quantum-sized SnO₂-conjugated reduced graphene oxide nanocomposites as non-enzymatic glucose sensors.

    Science.gov (United States)

    Ye, Yixing; Wang, Panpan; Dai, Enmei; Liu, Jun; Tian, Zhenfei; Liang, Changhao; Shao, Guosheng

    2014-05-21

    Quantum-sized SnO2 nanocrystals can be well dispersed on reduced graphene oxide (rGO) nanosheets through a convenient one-pot in situ reduction route without using any other chemical reagent or source. Highly reactive metastable tin oxide (SnO(x)) nanoparticles (NPs) were used as reducing agents and composite precursors derived by the laser ablation in liquid (LAL) technique. Moreover, the growth and phase transition of LAL-induced SnO(x) NPs and graphene oxide (GO) were examined by optical absorption, X-ray diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy and high-resolution transmission electron microscopy. Highly dispersed SnO(x) NPs can also prevent rGO from being restacked into a multilayer structure during GO reduction. Given the good electron transfer ability and unsaturated dangling bonds of rGO, as well as the ample electrocatalytic active sites of quantum-sized SnO2 NPs on unfolded rGO sheets, the fabricated SnO2-rGO nanocomposite exhibited excellent performance in the non-enzymatic electrochemical detection of glucose molecules. The use of LAL-induced reactive NPs for in situ GO reduction is also expected to be a universal and environmentally friendly approach for the formation of various rGO-based nanocomposites.

  14. Water-soluble multidentate polymers compactly coating Ag2S quantum dots with minimized hydrodynamic size and bright emission tunable from red to second near-infrared region.

    Science.gov (United States)

    Gui, Rijun; Wan, Ajun; Liu, Xifeng; Yuan, Wen; Jin, Hui

    2014-05-21

    Hydrodynamic size-minimized quantum dots (QDs) have outstanding physicochemical properties for applications in multicolor molecular and cellular imaging at the level of single molecules and nanoparticles. In this study, we have reported the aqueous synthesis of Ag2S QDs by using thiol-based multidentate polymers as capping reagents. By regulating the composition of the precursors (AgNO3 and sulfur-N2H4·H2O complex) and multidentate polymers (poly(acrylic acid)-graft-cysteamine-graft-ethylenediamine), as well as the reaction time, Ag2S QDs (2.6-3.7 nm) are prepared, displaying tunable photoluminescence (PL) emission from red to the second near-infrared region (687-1096 nm). The small hydrodynamic thickness (1.6-1.9 nm) of the multidentate polymers yields a highly compact coating for the QDs, which results in the bright fluorescent QDs with high PL quantum yields (QYs: 14.2-16.4%). Experimental results confirm that the QDs have high PL stability and ultralow cytotoxicity, as well as high PLQYs and small hydrodynamic sizes (4.5-5.6 nm) similar to fluorescent proteins (27-30 kDa), indicating the feasibility of highly effective PL imaging in cells and living animals.

  15. Effect of chelate ring sizes and their substitution on intensities of hypersensitive transitions of lanthanoids (Ln(III)) ions and j (total quantum number profiles)

    International Nuclear Information System (INIS)

    Dubey, J.; Pandey, P.; Yadav, A.; Limaye, S.N.

    1998-01-01

    Full text: Electronic spectral studies of Pr(III), Nd(III), Sm(III) Dy(III), Eu(III) and Tm(III) complexes with some aliphatic and aromatic O-O donor ligands viz., Glycolic (gly), Malonic (main) Succinic (suc), Glutaric (glut), Salicylic (sal), Phthalic acids and Catechol (cat) having varied chelate ring sizes and different substitutions as side chains have been carried out with a view to study the effect of chelate ring sizes on the intensities of hypersensitive and pseudo-hypersensitive transitions in lanthanoids. The intensities of these HST transitions have also been correlated with the total quantum number (J) of the lanthanoid metal ions in order to seek a probable mechanism for the phenomenon hypersensitivity. A comparison of the spectral and nephelauxetic parameters for Pr(III), Nd(III), Sm(III) with Dy(III) Er(III) and Tm(III) exhibit a variation in the bonding pattern from electrostatic to covalo-electrostatic from pre-Gd elements to post-Gd elements. The J-(total) quantum number profiles of the oscillator strength values for the specific HST transitions have also been examined

  16. Symmetries of cluster configurations

    International Nuclear Information System (INIS)

    Kramer, P.

    1975-01-01

    A deeper understanding of clustering phenomena in nuclei must encompass at least two interrelated aspects of the subject: (A) Given a system of A nucleons with two-body interactions, what are the relevant and persistent modes of clustering involved. What is the nature of the correlated nucleon groups which form the clusters, and what is their mutual interaction. (B) Given the cluster modes and their interaction, what systematic patterns of nuclear structure and reactions emerge from it. Are there, for example, families of states which share the same ''cluster parents''. Which cluster modes are compatible or exclude each other. What quantum numbers could characterize cluster configurations. There is no doubt that we can learn a good deal from the experimentalists who have discovered many of the features relevant to aspect (B). Symmetries specific to cluster configurations which can throw some light on both aspects of clustering are discussed

  17. Two-particle excitations in the Hubbard model for high-temperature superconductors. A quantum cluster study

    International Nuclear Information System (INIS)

    Brehm, Sascha

    2009-01-01

    Two-particle excitations, such as spin and charge excitations, play a key role in high-T c cuprate superconductors (HTSC). Due to the antiferromagnetism of the parent compound the magnetic excitations are supposed to be directly related to the mechanism of superconductivity. In particular, the so-called resonance mode is a promising candidate for the pairing glue, a bosonic excitation mediating the electronic pairing. In addition, its interactions with itinerant electrons may be responsible for some of the observed properties of HTSC. Hence, getting to the bottom of the resonance mode is crucial for a deeper understanding of the cuprate materials. To analyze the corresponding two-particle correlation functions we develop in the present thesis a new, non-perturbative and parameter-free technique for T=0 which is based on the Variational Cluster Approach (VCA, an embedded cluster method for one-particle Green's functions). Guided by the spirit of the VCA we extract an effective electron-hole vertex from an isolated cluster and use a fully renormalized bubble susceptibility χ 0 including the VCA one-particle propagators. Within our new approach, the magnetic excitations of HTSC are shown to be reproduced for the Hubbard model within the relevant strong-coupling regime. Exceptionally, the famous resonance mode occurring in the underdoped regime within the superconductivity-induced gap of spin-flip electron-hole excitations is obtained. Its intensity and hourglass dispersion are in good overall agreement with experiments. Furthermore, characteristic features such as the position in energy of the resonance mode and the difference of the imaginary part of the susceptibility in the superconducting and the normal states are in accord with Inelastic Neutron Scattering (INS) experiments. For the first time, a strongly-correlated parameter-free calculation revealed these salient magnetic properties supporting the S=1 magnetic exciton scenario for the resonance mode. Besides

  18. Data Clustering

    Science.gov (United States)

    Wagstaff, Kiri L.

    2012-03-01

    On obtaining a new data set, the researcher is immediately faced with the challenge of obtaining a high-level understanding from the observations. What does a typical item look like? What are the dominant trends? How many distinct groups are included in the data set, and how is each one characterized? Which observable values are common, and which rarely occur? Which items stand out as anomalies or outliers from the rest of the data? This challenge is exacerbated by the steady growth in data set size [11] as new instruments push into new frontiers of parameter space, via improvements in temporal, spatial, and spectral resolution, or by the desire to "fuse" observations from different modalities and instruments into a larger-picture understanding of the same underlying phenomenon. Data clustering algorithms provide a variety of solutions for this task. They can generate summaries, locate outliers, compress data, identify dense or sparse regions of feature space, and build data models. It is useful to note up front that "clusters" in this context refer to groups of items within some descriptive feature space, not (necessarily) to "galaxy clusters" which are dense regions in physical space. The goal of this chapter is to survey a variety of data clustering methods, with an eye toward their applicability to astronomical data analysis. In addition to improving the individual researcher’s understanding of a given data set, clustering has led directly to scientific advances, such as the discovery of new subclasses of stars [14] and gamma-ray bursts (GRBs) [38]. All clustering algorithms seek to identify groups within a data set that reflect some observed, quantifiable structure. Clustering is traditionally an unsupervised approach to data analysis, in the sense that it operates without any direct guidance about which items should be assigned to which clusters. There has been a recent trend in the clustering literature toward supporting semisupervised or constrained

  19. Low intensity, continuous wave photodoping of ZnO quantum dots - photon energy and particle size effects.

    Science.gov (United States)

    Aguirre, Matías E; Municoy, S; Grela, M A; Colussi, A J

    2017-02-08

    The unique properties of semiconductor quantum dots (QDs) have found application in the conversion of solar to chemical energy. How the relative rates of the redox processes that control QD photon efficiencies depend on the particle radius (r) and photon energy (E λ ), however, is not fully understood. Here, we address these issues and report the quantum yields (Φs) of interfacial charge transfer and electron doping in ZnO QDs capped with ethylene glycol (EG) as a function of r and E λ in the presence and absence of methyl viologen (MV 2+ ) as an electron acceptor, respectively. We found that Φs for the oxidation of EG are independent of E λ and photon fluence (φ λ ), but markedly increase with r. The independence of Φs on φ λ ensures that QDs are never populated by more than one electron-hole pair, thereby excluding Auger-type terminations. We show that these findings are consistent with the operation of an interfacial redox process that involves thermalized carriers in the Marcus inverted region. In the absence of MV 2+ , QDs accumulate electrons up to limiting volumetric densities ρ e,∞ that depend sigmoidally on excess photon energy E* = E λ - E BG (r), where E BG (r) is the r-dependent bandgap energy. The maximum electron densities: ρ ev,∞ ∼ 4 × 10 20 cm -3 , are reached at E* > 0.5 eV, independent of the particle radius.

  20. Solar Cells Using Quantum Funnels

    KAUST Repository

    Kramer, Illan J.; Levina, Larissa; Debnath, Ratan; Zhitomirsky, David; Sargent, Edward H.

    2011-01-01

    Colloidal quantum dots offer broad tuning of semiconductor bandstructure via the quantum size effect. Devices involving a sequence of layers comprised of quantum dots selected to have different diameters, and therefore bandgaps, offer

  1. Quantum mechanics/molecular mechanics simulation of the ligand vibrations of the water-oxidizing Mn4CaO5 cluster in photosystem II.

    Science.gov (United States)

    Nakamura, Shin; Noguchi, Takumi

    2016-10-11

    During photosynthesis, the light-driven oxidation of water performed by photosystem II (PSII) provides electrons necessary to fix CO 2 , in turn supporting life on Earth by liberating molecular oxygen. Recent high-resolution X-ray images of PSII show that the water-oxidizing center (WOC) is composed of an Mn 4 CaO 5 cluster with six carboxylate, one imidazole, and four water ligands. FTIR difference spectroscopy has shown significant structural changes of the WOC during the S-state cycle of water oxidation, especially within carboxylate groups. However, the roles that these carboxylate groups play in water oxidation as well as how they should be properly assigned in spectra are unresolved. In this study, we performed a normal mode analysis of the WOC using the quantum mechanics/molecular mechanics (QM/MM) method to simulate FTIR difference spectra on the S 1 to S 2 transition in the carboxylate stretching region. By evaluating WOC models with different oxidation and protonation states, we determined that models of high-oxidation states, Mn(III) 2 Mn(IV) 2 , satisfactorily reproduced experimental spectra from intact and Ca-depleted PSII compared with low-oxidation models. It is further suggested that the carboxylate groups bridging Ca and Mn ions within this center tune the reactivity of water ligands bound to Ca by shifting charge via their π conjugation.

  2. A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Cu(100) surfaces modeled as finite clusters

    International Nuclear Information System (INIS)

    Rios R, C.H.; Romero R, M.; Ponce R, A.; Mendoza H, L.H.

    2008-01-01

    In this work, it is shown a theoretical quantum study of the active sites distribution on a monocrystalline surface of Cu(100). The copper surface was modeled as finite clusters of 14, 23, 38 and 53 atoms. We performed Hartree-Fock and Density Functional Theory (B3LYP) ab initio calculations employing the pseudopotentials of Hay and Wadt (LANLlMB y LANL2DZ). From calculations, we found a work function value of 4.1 eV. The mapping of the HOMO and LUMO in the frozen core approximation, allowed us finding the electrophilic and nucleophilic active sites distribution, respectively. The results indicated that electrophilic sites on the Cu(100) surface were located on hollow position and its numerical density was 8.6 x 10 16 sites cm -2 . From the nucleophilic local softness study, it was found that the nucleophilic sites were formed by a group of atoms and it had a numerical density of 2.4x 10 16 sitescm -2 . Last results indicated that adsorptions with 2 x 2 and 3 x 3 distributions can be favored onto a Cu(100) surface for the electrophilic and nucleophilic cases, respectively. (Author)

  3. Synthesis of highly fluorescent and thio-linkers stabilize gold quantum dots and nano clusters in DMF for bio-labeling

    Energy Technology Data Exchange (ETDEWEB)

    Rastogi, Shiva K., E-mail: srastogi@uidaho.edu [University of Idaho, Department of Chemistry (United States); Denn, Benjamin D.; Branen, A. Larry [University of Idaho, Coeur D' Alene, Biosensors and Nanotechnology Application Laboratory (BNAL) (United States)

    2012-01-15

    This study demonstrates a one versus two-step synthesis of fluorescent gold quantum dots (F-AuQDs) and nano clusters (F-AuNCs) functionalized with thiolated organic linkers using reduction of gold precursor in N,N Prime -dimethylformamide in 1 h of reaction. The F-AuQDs and F-AuNCs show fluorescence emission at 425 {+-} 5 nm upon excitation at 345 {+-} 5 nm of wavelength, with good water solubility and stability. Five different thiolated organic binary linkers consisting of various functional groups including: carboxylic acid, hydroxyl, and aromatic amine, were conjugated with the F-AuQDs and F-AuNCs. The formation mechanism and functionalization of the F-AuQDs and F-AuNCs was characterized using UV-vis absorption spectra, UV-vis light, fluorescent emission spectra, pH, TEM, and FTIR. The fluorescence emission of the F-AuQDs and F-AuNCs is greatly dependent on the thio-linker. This novel one-step approach provides facile and fast synthesis of F-AuQDs and F-AuNCs over the two-step method, with less than 5 h of reaction and workup compared to more than 28 h of reaction for the two-step approach. These thio-linker functionalized F-AuQDs and F-AuNCs have a wide application in fluorescent labeling of biomolecules, optical devices, imaging, energy transfer, and biosensing.

  4. Quantum Gibbs Samplers: The Commuting Case

    Science.gov (United States)

    Kastoryano, Michael J.; Brandão, Fernando G. S. L.

    2016-06-01

    We analyze the problem of preparing quantum Gibbs states of lattice spin Hamiltonians with local and commuting terms on a quantum computer and in nature. Our central result is an equivalence between the behavior of correlations in the Gibbs state and the mixing time of the semigroup which drives the system to thermal equilibrium (the Gibbs sampler). We introduce a framework for analyzing the correlation and mixing properties of quantum Gibbs states and quantum Gibbs samplers, which is rooted in the theory of non-commutative {mathbb{L}_p} spaces. We consider two distinct classes of Gibbs samplers, one of them being the well-studied Davies generator modelling the dynamics of a system due to weak-coupling with a large Markovian environment. We show that their spectral gap is independent of system size if, and only if, a certain strong form of clustering of correlations holds in the Gibbs state. Therefore every Gibbs state of a commuting Hamiltonian that satisfies clustering of correlations in this strong sense can be prepared efficiently on a quantum computer. As concrete applications of our formalism, we show that for every one-dimensional lattice system, or for systems in lattices of any dimension at temperatures above a certain threshold, the Gibbs samplers of commuting Hamiltonians are always gapped, giving an efficient way of preparing the associated Gibbs states on a quantum computer.

  5. Flexible resources for quantum metrology

    Science.gov (United States)

    Friis, Nicolai; Orsucci, Davide; Skotiniotis, Michalis; Sekatski, Pavel; Dunjko, Vedran; Briegel, Hans J.; Dür, Wolfgang

    2017-06-01

    Quantum metrology offers a quadratic advantage over classical approaches to parameter estimation problems by utilising entanglement and nonclassicality. However, the hurdle of actually implementing the necessary quantum probe states and measurements, which vary drastically for different metrological scenarios, is usually not taken into account. We show that for a wide range of tasks in metrology, 2D cluster states (a particular family of states useful for measurement-based quantum computation) can serve as flexible resources that allow one to efficiently prepare any required state for sensing, and perform appropriate (entangled) measurements using only single qubit operations. Crucially, the overhead in the number of qubits is less than quadratic, thus preserving the quantum scaling advantage. This is ensured by using a compression to a logarithmically sized space that contains all relevant information for sensing. We specifically demonstrate how our method can be used to obtain optimal scaling for phase and frequency estimation in local estimation problems, as well as for the Bayesian equivalents with Gaussian priors of varying widths. Furthermore, we show that in the paradigmatic case of local phase estimation 1D cluster states are sufficient for optimal state preparation and measurement.

  6. Flexible resources for quantum metrology

    International Nuclear Information System (INIS)

    Friis, Nicolai; Orsucci, Davide; Skotiniotis, Michalis; Sekatski, Pavel; Dunjko, Vedran; Briegel, Hans J; Dür, Wolfgang

    2017-01-01

    Quantum metrology offers a quadratic advantage over classical approaches to parameter estimation problems by utilising entanglement and nonclassicality. However, the hurdle of actually implementing the necessary quantum probe states and measurements, which vary drastically for different metrological scenarios, is usually not taken into account. We show that for a wide range of tasks in metrology, 2D cluster states (a particular family of states useful for measurement-based quantum computation) can serve as flexible resources that allow one to efficiently prepare any required state for sensing, and perform appropriate (entangled) measurements using only single qubit operations. Crucially, the overhead in the number of qubits is less than quadratic, thus preserving the quantum scaling advantage. This is ensured by using a compression to a logarithmically sized space that contains all relevant information for sensing. We specifically demonstrate how our method can be used to obtain optimal scaling for phase and frequency estimation in local estimation problems, as well as for the Bayesian equivalents with Gaussian priors of varying widths. Furthermore, we show that in the paradigmatic case of local phase estimation 1D cluster states are sufficient for optimal state preparation and measurement. (paper)

  7. Energetics of charged metal clusters containing vacancies

    Science.gov (United States)

    Pogosov, Valentin V.; Reva, Vitalii I.

    2018-01-01

    We study theoretically large metal clusters containing vacancies. We propose an approach, which combines the Kohn-Sham results for monovacancy in a bulk of metal and analytical expansions in small parameters cv (relative concentration of vacancies) and RN,v -1, RN ,v being cluster radii. We obtain expressions of the ionization potential and electron affinity in the form of corrections to electron work function, which require only the characteristics of 3D defect-free metal. The Kohn-Sham method is used to calculate the electron profiles, ionization potential, electron affinity, electrical capacitance; dissociation, cohesion, and monovacancy-formation energies of the small perfect clusters NaN, MgN, AlN (N ≤ 270) and the clusters containing a monovacancy (N ≥ 12) in the stabilized-jellium model. The quantum-sized dependences for monovacancy-formation energies are calculated for the Schottky scenario and the "bubble blowing" scenario, and their asymptotic behavior is also determined. It is shown that the asymptotical behaviors of size dependences for these two mechanisms differ from each other and weakly depend on the number of atoms in the cluster. The contribution of monovacancy to energetics of charged clusters and the size dependences of their characteristics and asymptotics are discussed. It is shown that the difference between the characteristics for the neutral and charged clusters is entirely determined by size dependences of ionization potential and electron affinity. Obtained analytical dependences may be useful for the analysis of the results of photoionization experiments and for the estimation of the size dependences of the vacancy concentration including the vicinity of the melting point.

  8. Evolution of clustered storage

    CERN Multimedia

    CERN. Geneva; Van de Vyvre, Pierre

    2007-01-01

    The session actually featured two presentations: * Evolution of clustered storage by Lance Hukill, Quantum Corporation * ALICE DAQ - Usage of a Cluster-File System: Quantum StorNext by Pierre Vande Vyvre, CERN-PH the second one prepared at short notice by Pierre (thanks!) to present how the Quantum technologies are being used in the ALICE experiment. The abstract to Mr Hukill's follows. Clustered Storage is a technology that is driven by business and mission applications. The evolution of Clustered Storage solutions starts first at the alignment between End-users needs and Industry trends: * Push-and-Pull between managing for today versus planning for tomorrow * Breaking down the real business problems to the core applications * Commoditization of clients, servers, and target devices * Interchangeability, Interoperability, Remote Access, Centralized control * Oh, and yes, there is a budget and the "real world" to deal with This presentation will talk through these needs and trends, and then ask the question, ...

  9. A Phosphine-Free Route to Size-Adjustable CdSe and CdSe/CdS Core-Shell Quantum Dots for White-Light-Emitting Diodes.

    Science.gov (United States)

    Zhang, Yugang; Li, Guopeng; Zhang, Ting; Song, Zihang; Wang, Hui; Zhang, Zhongping; Jiang, Yang

    2018-03-01

    The selenium dioxide was used as the precursor to synthesize wide-size-ranged CdSe quantum dots (2.4-5.7 nm) via hot-injection route. The CdSe quantum dots are featured with high crystalline, monodisperse, zinc blende structure and wide emission region (530-635 nm). In order to improve the stability and quantum yield, a phosphine-free single-molecular precursor approach is used to obtain CdSe/CdS core/shell quantum dots. The CdSe/CdS quantum dots are highly fluorescent with quantum yield up to 65%, and persist the good monodispersity and high crystallinity. Moreover, the quantum dots white light-emitting-diodes are fabricated by using the resultant red emission core/shell quantum dots and Y3Al5O12:Ce3+ yellow phosphors as color-conversion layers on a blue InGaN chip. The prepared light-emitting-diodes show good performance with CIE-1931 coordinated of (0.3583, 0.3349), an Ra of 92.9, and a Tc of 4410 K at 20 mA, which indicate that the combination of red-emission QDs and yellow phophors as a promising approach to obtain warm WLEDs with good color rendering.

  10. Quantum Statistical Mechanics on a Quantum Computer

    OpenAIRE

    De Raedt, H.; Hams, A. H.; Michielsen, K.; Miyashita, S.; Saito, K.

    1999-01-01

    We describe a quantum algorithm to compute the density of states and thermal equilibrium properties of quantum many-body systems. We present results obtained by running this algorithm on a software implementation of a 21-qubit quantum computer for the case of an antiferromagnetic Heisenberg model on triangular lattices of different size.

  11. Reduce, reuse, recycle for robust cluster-state generation

    International Nuclear Information System (INIS)

    Horsman, Clare; Brown, Katherine L.; Kendon, Vivien M.; Munro, William J.

    2011-01-01

    Efficient generation of cluster states is crucial for engineering large-scale measurement-based quantum computers. Hybrid matter-optical systems offer a robust, scalable path to this goal. Such systems have an ancilla which acts as a bus connecting the qubits. We show that by generating the cluster in smaller sections of interlocking bricks, reusing one ancilla per brick, the cluster can be produced with maximal efficiency, requiring fewer than half the operations compared with no bus reuse. By reducing the time required to prepare sections of the cluster, bus reuse more than doubles the size of the computational workspace that can be used before decoherence effects dominate. A row of buses in parallel provides fully scalable cluster-state generation requiring only 20 controlled-phase gates per bus use.

  12. Excess electrons in methanol clusters: Beyond the one-electron picture

    Science.gov (United States)

    Pohl, Gábor; Mones, Letif; Turi, László

    2016-10-01

    We performed a series of comparative quantum chemical calculations on various size negatively charged methanol clusters, ("separators=" CH 3 OH ) n - . The clusters are examined in their optimized geometries (n = 2-4), and in geometries taken from mixed quantum-classical molecular dynamics simulations at finite temperature (n = 2-128). These latter structures model potential electron binding sites in methanol clusters and in bulk methanol. In particular, we compute the vertical detachment energy (VDE) of an excess electron from increasing size methanol cluster anions using quantum chemical computations at various levels of theory including a one-electron pseudopotential model, several density functional theory (DFT) based methods, MP2 and coupled-cluster CCSD(T) calculations. The results suggest that at least four methanol molecules are needed to bind an excess electron on a hydrogen bonded methanol chain in a dipole bound state. Larger methanol clusters are able to form stronger interactions with an excess electron. The two simulated excess electron binding motifs in methanol clusters, interior and surface states, correlate well with distinct, experimentally found VDE tendencies with size. Interior states in a solvent cavity are stabilized significantly stronger than electron states on cluster surfaces. Although we find that all the examined quantum chemistry methods more or less overestimate the strength of the experimental excess electron stabilization, MP2, LC-BLYP, and BHandHLYP methods with diffuse basis sets provide a significantly better estimate of the VDE than traditional DFT methods (BLYP, B3LYP, X3LYP, PBE0). A comparison to the better performing many electron methods indicates that the examined one-electron pseudopotential can be reasonably used in simulations for systems of larger size.

  13. The effects of a geometrical size, external electric fields and impurity on the optical gain of a quantum dot laser with a semi-parabolic spherical well potential

    Science.gov (United States)

    Owji, Erfan; Keshavarz, Alireza; Mokhtari, Hosein

    2017-03-01

    In this paper, a GaAs / Alx Ga1-x As quantum dot laser with a semi-parabolic spherical well potential is assumed. By using Runge-Kutta method the eigenenergies and the eigenstates of valence and conduct bands are obtained. The effects of geometrical sizes, external electric fields and hydrogen impurity on the different electronic transitions of the optical gain are studied. The results show that the optical gain peak increases and red-shifts, by increasing the width of well or barrier, while more increasing of the width causes blue-shift and decreases it. The hydrogen impurity decreases the optical gain peak and blue-shifts it. Also, the increasing of the external electric fields cause to increase the peak of the optical gain, and (blue) red shift it. Finally, the optical gain for 1s-1s and 2s-1s transitions is prominent, while it is so weak for other transitions.

  14. Atomically precise arrays of fluorescent silver clusters: a modular approach for metal cluster photonics on DNA nanostructures.

    Science.gov (United States)

    Copp, Stacy M; Schultz, Danielle E; Swasey, Steven; Gwinn, Elisabeth G

    2015-03-24

    The remarkable precision that DNA scaffolds provide for arraying nanoscale optical elements enables optical phenomena that arise from interactions of metal nanoparticles, dye molecules, and quantum dots placed at nanoscale separations. However, control of ensemble optical properties has been limited by the difficulty of achieving uniform particle sizes and shapes. Ligand-stabilized metal clusters offer a route to atomically precise arrays that combine desirable attributes of both metals and molecules. Exploiting the unique advantages of the cluster regime requires techniques to realize controlled nanoscale placement of select cluster structures. Here we show that atomically monodisperse arrays of fluorescent, DNA-stabilized silver clusters can be realized on a prototypical scaffold, a DNA nanotube, with attachment sites separated by <10 nm. Cluster attachment is mediated by designed DNA linkers that enable isolation of specific clusters prior to assembly on nanotubes and preserve cluster structure and spectral purity after assembly. The modularity of this approach generalizes to silver clusters of diverse sizes and DNA scaffolds of many types. Thus, these silver cluster nano-optical elements, which themselves have colors selected by their particular DNA templating oligomer, bring unique dimensions of control and flexibility to the rapidly expanding field of nano-optics.

  15. PtSi Clustering in Silicon Probed by Transport Spectroscopy

    Directory of Open Access Journals (Sweden)

    Massimo Mongillo

    2013-12-01

    Full Text Available Metal silicides formed by means of thermal annealing processes are employed as contact materials in microelectronics. Control of the structure of silicide/silicon interfaces becomes a critical issue when the characteristic size of the device is reduced below a few tens of nanometers. Here, we report on silicide clustering occurring within the channel of PtSi/Si/PtSi Schottky-barrier transistors. This phenomenon is investigated through atomistic simulations and low-temperature resonant-tunneling spectroscopy. Our results provide evidence for the segregation of a PtSi cluster with a diameter of a few nanometers from the silicide contact. The cluster acts as a metallic quantum dot giving rise to distinct signatures of quantum transport through its discrete energy states.

  16. Canonical partition functions: ideal quantum gases, interacting classical gases, and interacting quantum gases

    Science.gov (United States)

    Zhou, Chi-Chun; Dai, Wu-Sheng

    2018-02-01

    In statistical mechanics, for a system with a fixed number of particles, e.g. a finite-size system, strictly speaking, the thermodynamic quantity needs to be calculated in the canonical ensemble. Nevertheless, the calculation of the canonical partition function is difficult. In this paper, based on the mathematical theory of the symmetric function, we suggest a method for the calculation of the canonical partition function of ideal quantum gases, including ideal Bose, Fermi, and Gentile gases. Moreover, we express the canonical partition functions of interacting classical and quantum gases given by the classical and quantum cluster expansion methods in terms of the Bell polynomial in mathematics. The virial coefficients of ideal Bose, Fermi, and Gentile gases are calculated from the exact canonical partition function. The virial coefficients of interacting classical and quantum gases are calculated from the canonical partition function by using the expansion of the Bell polynomial, rather than calculated from the grand canonical potential.

  17. Clustering Dycom

    KAUST Repository

    Minku, Leandro L.

    2017-10-06

    Background: Software Effort Estimation (SEE) can be formulated as an online learning problem, where new projects are completed over time and may become available for training. In this scenario, a Cross-Company (CC) SEE approach called Dycom can drastically reduce the number of Within-Company (WC) projects needed for training, saving the high cost of collecting such training projects. However, Dycom relies on splitting CC projects into different subsets in order to create its CC models. Such splitting can have a significant impact on Dycom\\'s predictive performance. Aims: This paper investigates whether clustering methods can be used to help finding good CC splits for Dycom. Method: Dycom is extended to use clustering methods for creating the CC subsets. Three different clustering methods are investigated, namely Hierarchical Clustering, K-Means, and Expectation-Maximisation. Clustering Dycom is compared against the original Dycom with CC subsets of different sizes, based on four SEE databases. A baseline WC model is also included in the analysis. Results: Clustering Dycom with K-Means can potentially help to split the CC projects, managing to achieve similar or better predictive performance than Dycom. However, K-Means still requires the number of CC subsets to be pre-defined, and a poor choice can negatively affect predictive performance. EM enables Dycom to automatically set the number of CC subsets while still maintaining or improving predictive performance with respect to the baseline WC model. Clustering Dycom with Hierarchical Clustering did not offer significant advantage in terms of predictive performance. Conclusion: Clustering methods can be an effective way to automatically generate Dycom\\'s CC subsets.

  18. Relay entanglement and clusters of correlated spins

    Science.gov (United States)

    Doronin, S. I.; Zenchuk, A. I.

    2018-06-01

    Considering a spin-1/2 chain, we suppose that the entanglement passes from a given pair of particles to another one, thus establishing the relay transfer of entanglement along the chain. Therefore, we introduce the relay entanglement as a sum of all pairwise entanglements in a spin chain. For more detailed studying the effects of remote pairwise entanglements, we use the partial sums collecting entanglements between the spins separated by up to a certain number of nodes. The problem of entangled cluster formation is considered, and the geometric mean entanglement is introduced as a characteristic of quantum correlations in a cluster. Generally, the lifetime of a cluster decreases with an increase in its size.

  19. Clustering of near clusters versus cluster compactness

    International Nuclear Information System (INIS)

    Yu Gao; Yipeng Jing

    1989-01-01

    The clustering properties of near Zwicky clusters are studied by using the two-point angular correlation function. The angular correlation functions for compact and medium compact clusters, for open clusters, and for all near Zwicky clusters are estimated. The results show much stronger clustering for compact and medium compact clusters than for open clusters, and that open clusters have nearly the same clustering strength as galaxies. A detailed study of the compactness-dependence of correlation function strength is worth investigating. (author)

  20. Quantum Interference Control of Ballistic Magneto- resistance in a Magnetic Nanowire Containing Two Atomic- Size Domain Walls

    Directory of Open Access Journals (Sweden)

    V. Fallahi

    2012-06-01

    Full Text Available The magnetoresistance of a one-dimensional electron gas in a metallic ferromagnetic nanowire containing two atomic-size domain walls has been investigated in the presence of spin-orbit interaction. The magnetoresistance is calculated in the ballistic regime, within the Landauer-Büttiker formalism. It has been demonstrated that the conductance of a magnetic nanowire with double domain walls can be controlled through the domain walls separation. Also, we have represented another alternative way that enables us to handle easily the magnetoresistance of such a system as well as its conductance by utilizing the Rashba-type spin-orbit interaction induced by the external gates.

  1. The effects of correlation, relativity, quantum electrodynamics, nuclear size and parity non-conservation in alkali atoms and alkali-like ions

    International Nuclear Information System (INIS)

    Tiwary, S.N.

    1995-01-01

    The present review briefly presents the growing experimental as well as theoretical interests in recent years in the effects of (1) correlation, (2) relativity, (3) quantum electrodynamic (QED), (4) finite nuclear size (FNS) and (5) parity non-conservation (PNC) on the high precision electronic structure of alkali atoms and alkali-like ions. Many high precision experiments have been performed which need very high accurate theoretical prediction for correct interpretation and identification of different physical effects involved. Some experiments separate these effects and some do not. Several sophisticated theoretical techniques have been developed for corrections of these effects which play an extremely important role in order to obtain results of high accuracy to well below 1% level and to understand experimental observations of high precision. Correlation, relativity and finite nuclear size effects have been treated on an equal footing in some theoretical methods but QED and PNC have been calculated separately. At present, there is no theory which accounts all five effects in a coherent and unified manner. Future challenges and directions, in reliable structure calculations in atoms and ions, have been discussed and suggested. (author). 83 refs, 3 figs, 9 tabs

  2. Size- and Wavelength-Dependent Two-Photon Absorption Cross-Section of CsPbBr3 Perovskite Quantum Dots.

    Science.gov (United States)

    Chen, Junsheng; Žídek, Karel; Chábera, Pavel; Liu, Dongzhou; Cheng, Pengfei; Nuuttila, Lauri; Al-Marri, Mohammed J; Lehtivuori, Heli; Messing, Maria E; Han, Keli; Zheng, Kaibo; Pullerits, Tõnu

    2017-05-18

    All-inorganic colloidal perovskite quantum dots (QDs) based on cesium, lead, and halide have recently emerged as promising light emitting materials. CsPbBr 3 QDs have also been demonstrated as stable two-photon-pumped lasing medium. However, the reported two photon absorption (TPA) cross sections for these QDs differ by an order of magnitude. Here we present an in-depth study of the TPA properties of CsPbBr 3 QDs with mean size ranging from 4.6 to 11.4 nm. By using femtosecond transient absorption (TA) spectroscopy we found that TPA cross section is proportional to the linear one photon absorption. The TPA cross section follows a power law dependence on QDs size with exponent 3.3 ± 0.2. The empirically obtained power-law dependence suggests that the TPA process through a virtual state populates exciton band states. The revealed power-law dependence and the understanding of TPA process are important for developing high performance nonlinear optical devices based on CsPbBr 3 nanocrystals.

  3. NMR studies of selective population inversion and spin clustering

    International Nuclear Information System (INIS)

    Baum, J.S.

    1986-02-01

    This work describes the development and application of selective excitation techniques in Nuclear Magnetic Resonance. Composite pulses and multiple-quantum methods are used to accomplish various goals, such as broadband and narrowband excitation in liquids, and collective excitation of groups of spins in solids. These methods are applied to a variety of problems, including non-invasive spatial localization, spin cluster size characterization in disordered solids and solid state NMR imaging

  4. Quantum sized Ag nanocluster assisted fluorescence enhancement in Tm3+-Yb3+ doped optical fiber beyond plasmonics

    International Nuclear Information System (INIS)

    Chattopadhyay, Rik; Haldar, Arindam; Paul, Mukul C.; Das, Shyamal; Bhadra, Shyamal K.

    2015-01-01

    We report a process for enhancing fluorescence emission from conventional rare earth ions in optical fiber by metal nanocluster (MNC) in nonresonant indirect pumping. The process is completely different from formal metal enhanced fluorescence phenomenon as the MNCs are too small in size to support localized surface plasmon and the excitation wavelength is far from plasmon resonance frequency. We used an established theory of two coupled oscillators to explain the simultaneous enhancement of Ytterbium (Yb 3+ ) and Thulium (Tm 3+ ) emission by silver (Ag) NCs under nonresonant pumping in optical fiber. The fiber is pumped with a 980 nm fiber pigtailed laser diode with input power of 20–100 mW to excite the Yb 3+ . Four times enhancement of Yb 3+ emission of 900–1100 nm and Tm 3+ upconversion emission around 474 nm, 650 nm, and 790 nm is observed in the fiber with Ag NCs

  5. Spatially confined synthesis of SiOx nano-rod with size-controlled Si quantum dots in nano-porous anodic aluminum oxide membrane.

    Science.gov (United States)

    Pai, Yi-Hao; Lin, Gong-Ru

    2011-01-17

    By depositing Si-rich SiOx nano-rod in nano-porous anodic aluminum oxide (AAO) membrane using PECVD, the spatially confined synthesis of Si quantum-dots (Si-QDs) with ultra-bright photoluminescence spectra are demonstrated after low-temperature annealing. Spatially confined SiOx nano-rod in nano-porous AAO membrane greatly increases the density of nucleated positions for Si-QD precursors, which essentially impedes the route of thermally diffused Si atoms and confines the degree of atomic self-aggregation. The diffusion controlled growth mechanism is employed to determine the activation energy of 6.284 kJ mole(-1) and diffusion length of 2.84 nm for SiO1.5 nano-rod in nano-porous AAO membrane. HRTEM results verify that the reduced geometric dimension of the SiOx host matrix effectively constrain the buried Si-QD size at even lower annealing temperature. The spatially confined synthesis of Si-QD essentially contributes the intense PL with its spectral linewidth shrinking from 210 to 140 nm and its peak intensity enhancing by two orders of magnitude, corresponding to the reduction on both the average Si-QD size and its standard deviation from 2.6 to 2.0 nm and from 25% to 12.5%, respectively. The red-shifted PL wavelength of the Si-QD reveals an inverse exponential trend with increasing temperature of annealing, which is in good agree with the Si-QD size simulation via the atomic diffusion theory.

  6. Quantum trajectories for time-dependent adiabatic master equations

    Science.gov (United States)

    Yip, Ka Wa; Albash, Tameem; Lidar, Daniel A.

    2018-02-01

    We describe a quantum trajectories technique for the unraveling of the quantum adiabatic master equation in Lindblad form. By evolving a complex state vector of dimension N instead of a complex density matrix of dimension N2, simulations of larger system sizes become feasible. The cost of running many trajectories, which is required to recover the master equation evolution, can be minimized by running the trajectories in parallel, making this method suitable for high performance computing clusters. In general, the trajectories method can provide up to a factor N advantage over directly solving the master equation. In special cases where only the expectation values of certain observables are desired, an advantage of up to a factor N2 is possible. We test the method by demonstrating agreement with direct solution of the quantum adiabatic master equation for 8-qubit quantum annealing examples. We also apply the quantum trajectories method to a 16-qubit example originally introduced to demonstrate the role of tunneling in quantum annealing, which is significantly more time consuming to solve directly using the master equation. The quantum trajectories method provides insight into individual quantum jump trajectories and their statistics, thus shedding light on open system quantum adiabatic evolution beyond the master equation.

  7. Docosahexaenoic acid modifies the clustering and size of lipid rafts and the lateral organization and surface expression of MHC class I of EL4 cells.

    Science.gov (United States)

    Shaikh, Saame Raza; Rockett, Benjamin Drew; Salameh, Muhammad; Carraway, Kristen

    2009-09-01

    An emerging molecular mechanism by which docosahexaenoic acid (DHA) exerts its effects is modification of lipid raft organization. The biophysical model, based on studies with liposomes, shows that DHA avoids lipid rafts because of steric incompatibility between DHA and cholesterol. The model predicts that DHA does not directly modify rafts; rather, it incorporates into nonrafts to modify the lateral organization and/or conformation of membrane proteins, such as the major histocompatibility complex (MHC) class I. Here, we tested predictions of the model at a cellular level by incorporating oleic acid, eicosapentaenoic acid (EPA), and DHA, compared with a bovine serum albumin (BSA) control, into the membranes of EL4 cells. Quantitative microscopy showed that DHA, but not EPA, treatment, relative to the BSA control diminished lipid raft clustering and increased their size. Approximately 30% of DHA was incorporated directly into rafts without changing the distribution of cholesterol between rafts and nonrafts. Quantification of fluorescence colocalization images showed that DHA selectively altered MHC class I lateral organization by increasing the fraction of the nonraft protein into rafts compared with BSA. Both DHA and EPA treatments increased antibody binding to MHC class I compared with BSA. Antibody titration showed that DHA and EPA did not change MHC I conformation but increased total surface levels relative to BSA. Taken together, our findings are not in agreement with the biophysical model. Therefore, we propose a model that reconciles contradictory viewpoints from biophysical and cellular studies to explain how DHA modifies lipid rafts on several length scales. Our study supports the notion that rafts are an important target of DHA's mode of action.

  8. All-photonic quantum repeaters

    Science.gov (United States)

    Azuma, Koji; Tamaki, Kiyoshi; Lo, Hoi-Kwong

    2015-01-01

    Quantum communication holds promise for unconditionally secure transmission of secret messages and faithful transfer of unknown quantum states. Photons appear to be the medium of choice for quantum communication. Owing to photon losses, robust quantum communication over long lossy channels requires quantum repeaters. It is widely believed that a necessary and highly demanding requirement for quantum repeaters is the existence of matter quantum memories. Here we show that such a requirement is, in fact, unnecessary by introducing the concept of all-photonic quantum repeaters based on flying qubits. In particular, we present a protocol based on photonic cluster-state machine guns and a loss-tolerant measurement equipped with local high-speed active feedforwards. We show that, with such all-photonic quantum repeaters, the communication efficiency scales polynomially with the channel distance. Our result paves a new route towards quantum repeaters with efficient single-photon sources rather than matter quantum memories. PMID:25873153

  9. Using Radiochromic Films to Characterize the Dispersion of ZrO{sub 2} Nano-sized Grain Clusters in Protective Polymer Composites

    Energy Technology Data Exchange (ETDEWEB)

    Fontainha, C.C.P.; Nolasco, A.V. [Depto. de Engenharia Nuclear - DEN / UFMG - MG, Av. Antonio Carlos 6627, 31270-970 Belo Horizonte, MG (Brazil); Santos, A.P.; Faria, L.O. [Centro de Desenvolvimento da Tecnologia Nuclear, Av. Antonio Carlos 6627, C.P. 941, 30270-901, Belo Horizonte, MG (Brazil)

    2015-07-01

    . This result is discussed in terms of the high Z halides added to the sensitive layer of EB3 film, once the main components are C (42.3%), H (39.7%) and O (16.0%)1-2. Based on the above results, we have speculated about the abilities of XR-AQ films in the detection of the distribution of nano-sized particles that has high mass-energy attenuation coefficients for low energy x-rays, in polymer composites. In another investigation we tested the ability of XR-QA2 Gafchromic{sup R} films to evaluate the dispersion of ZrO{sub 2} nano-sized grain clusters in protective composites. The P(VDFTrFE)/ ZrO{sub 2} film was sandwiched between two XR-QA2 radiochromic films. In this setup, one radiochromic film is directly exposed to 100 mGy of the x-rays beam and another one measures the attenuated beam. After storage for 24 hours at room temperature under no light conditions, the irradiated radiochromic films were scanned under the same conditions in order to obtain a more reliable result. All films were scanned using the same size ROI in high resolution mode and saved as tagged image file format (TIFF). The untreated scanned image of the XR-AQ2 film directed exposed to the X-ray beam and the correspondent treated image with digital filters are shown. The untreated and treated image of the XR-AQ2 film that was exposed to the attenuated x-ray beam is shown. The image treated with digital filters seems to reproduce the dispersion of ZrO{sub 2} nano-sized grain clusters in the P(VDF-TrFE) copolymer matrix. This result is also discussed in terms of the high Z halides added to the sensitive layer of XR-AQ2 film and compared to the MEV images obtained from the P(VDF-TrFE)/ZrO{sub 2} composites. The results indicate a clear correlation between the 2D radiochromic image and the MEV photography.

  10. New scaling results in quantum percolation

    International Nuclear Information System (INIS)

    Srivastava, V.; Chaturvedi, M.

    1983-06-01

    Scaling arguments for distribution of cluster size and size of localized states have been developed to calculate average number of lattice sites falling under a localized wave function as a function of concentration for a model binary system with ''infinite disorder''. We find distinct features near classical and quantum percolation thresholds. Analytical results are compared with computer-experiment results and the predicted features are found to be confirmed. Possibility of appearance of extended states in two-dimensional binary systems even at infinite disorder is pointed out. (author)

  11. Quantum dot spectroscopy

    DEFF Research Database (Denmark)

    Leosson, Kristjan

    1999-01-01

    Semiconductor quantum dots ("solid state atoms") are promising candidates for quantum computers and future electronic and optoelectronic devices. Quantum dots are zero-dimensional electronic systems and therefore have discrete energy levels, similar to atoms or molecules. The size distribution of...

  12. Quantum dot spectroscopy

    DEFF Research Database (Denmark)

    Leosson, Kristjan

    Semiconductor quantum dots ("solid-state atoms") are promising candidates for quantum computers and future electronic and optoelectronic devices. Quantum dots are zero-dimensional electronic systems and therefore have discrete energy levels, similar to atoms or molecules. The size distribution of...

  13. Quantum physics

    International Nuclear Information System (INIS)

    Basdevant, J.L.; Dalibart, J.

    1997-01-01

    This pedagogical book gives an initiation to the principles and practice of quantum mechanics. A large part is devoted to experimental facts and to their analysis: concrete facts, phenomena and applications related to fundamental physics, elementary particles, astrophysics, high-technology, semi-conductors, micro-electronics and lasers. The book is divided in 22 chapters dealing with: quantum phenomena, wave function and Schroedinger equation, physical units and measurements, energy quantification of some simple systems, Hilbert space, Dirac formalism and quantum mechanics postulates, two-state systems and ammonia Maser principle, bands theory and crystals conductibility, commutation of observables, Stern and Gerlach experiment, approximation methods, kinetic momentum in quantum mechanics, first description of atoms, 1/2 spin formalism and magnetic resonance, Lagrangian, Hamiltonian and Lorentz force in quantum mechanics, addition of kinetic momenta and fine and hyper-fine structure of atomic lines, identical particle systems and Pauli principle, qualitative physics and scale of size of some microscopic and macroscopic phenomena, systems evolution, collisions and cross sections, invariance and conservation laws, quantum mechanics and astrophysics, and historical aspects of quantum mechanics. (J.S.)

  14. Binomial outcomes in dataset with some clusters of size two: can the dependence of twins be accounted for? A simulation study comparing the reliability of statistical methods based on a dataset of preterm infants.

    Science.gov (United States)

    Sauzet, Odile; Peacock, Janet L

    2017-07-20

    The analysis of perinatal outcomes often involves datasets with some multiple births. These are datasets mostly formed of independent observations and a limited number of clusters of size two (twins) and maybe of size three or more. This non-independence needs to be accounted for in the statistical analysis. Using simulated data based on a dataset of preterm infants we have previously investigated the performance of several approaches to the analysis of continuous outcomes in the presence of some clusters of size two. Mixed models have been developed for binomial outcomes but very little is known about their reliability when only a limited number of small clusters are present. Using simulated data based on a dataset of preterm infants we investigated the performance of several approaches to the analysis of binomial outcomes in the presence of some clusters of size two. Logistic models, several methods of estimation for the logistic random intercept models and generalised estimating equations were compared. The presence of even a small percentage of twins means that a logistic regression model will underestimate all parameters but a logistic random intercept model fails to estimate the correlation between siblings if the percentage of twins is too small and will provide similar estimates to logistic regression. The method which seems to provide the best balance between estimation of the standard error and the parameter for any percentage of twins is the generalised estimating equations. This study has shown that the number of covariates or the level two variance do not necessarily affect the performance of the various methods used to analyse datasets containing twins but when the percentage of small clusters is too small, mixed models cannot capture the dependence between siblings.

  15. Binomial outcomes in dataset with some clusters of size two: can the dependence of twins be accounted for? A simulation study comparing the reliability of statistical methods based on a dataset of preterm infants

    Directory of Open Access Journals (Sweden)

    Odile Sauzet

    2017-07-01

    Full Text Available Abstract Background The analysis of perinatal outcomes often involves datasets with some multiple births. These are datasets mostly formed of independent observations and a limited number of clusters of size two (twins and maybe of size three or more. This non-independence needs to be accounted for in the statistical analysis. Using simulated data based on a dataset of preterm infants we have previously investigated the performance of several approaches to the analysis of continuous outcomes in the presence of some clusters of size two. Mixed models have been developed for binomial outcomes but very little is known about their reliability when only a limited number of small clusters are present. Methods Using simulated data based on a dataset of preterm infants we investigated the performance of several approaches to the analysis of binomial outcomes in the presence of some clusters of size two. Logistic models, several methods of estimation for the logistic random intercept models and generalised estimating equations were compared. Results The presence of even a small percentage of twins means that a logistic regression model will underestimate all parameters but a logistic random intercept model fails to estimate the correlation between siblings if the percentage of twins is too small and will provide similar estimates to logistic regression. The method which seems to provide the best balance between estimation of the standard error and the parameter for any percentage of twins is the generalised estimating equations. Conclusions This study has shown that the number of covariates or the level two variance do not necessarily affect the performance of the various methods used to analyse datasets containing twins but when the percentage of small clusters is too small, mixed models cannot capture the dependence between siblings.

  16. Controlling the size of InAs quantum dots on Si1-xGex/Si(0 0 1) by metalorganic vapor-phase epitaxy

    International Nuclear Information System (INIS)

    Kawaguchi, Kenichi; Ebe, Hiroji; Ekawa, Mitsuru; Sugama, Akio; Arakawa, Yasuhiko

    2009-01-01

    The formation of III-V InAs quantum dots (QDs) on group-IV Si 1-x Ge x /Si(0 0 1) was investigated by metalorganic vapor-phase epitaxy. Two types of QDs, round-shaped QDs and giant QDs elongated in the [1 1 0] or [1,-1,0] direction, were observed in a growth condition of low V/III ratios. An increase in the V/III ratio and AsH 3 preflow during the cooling process was found to suppress the formation of giant QDs. It was considered that replacing the H-stabilized SiGe surface with the As-stabilized surface was necessary for increasing the QD nucleation. The size and density of InAs QDs on SiGe were controllable as well as that on III-V semiconductor buffer layers, and InAs QDs with a density as high as 5 x 10 10 cm -2 were obtained.

  17. Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing

    Science.gov (United States)

    Mazzola, Guglielmo; Smelyanskiy, Vadim N.; Troyer, Matthias

    2017-10-01

    Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for high-dimensional systems, quantum tunneling also shows up in quantum Monte Carlo (QMC) simulations, which aim to simulate quantum statistics with resources growing only polynomially with the system size. Here we extend the recent results obtained for quantum spin models [Phys. Rev. Lett. 117, 180402 (2016), 10.1103/PhysRevLett.117.180402], and we study continuous-variable models for proton transfer reactions. We demonstrate that QMC simulations efficiently recover the scaling of ground-state tunneling rates due to the existence of an instanton path, which always connects the reactant state with the product. We discuss the implications of our results in the context of quantum chemical reactions and quantum annealing, where quantum tunneling is expected to be a valuable resource for solving combinatorial optimization problems.

  18. Quantum communication in noisy environments

    International Nuclear Information System (INIS)

    Aschauer, H.

    2004-01-01

    In this thesis, we investigate how protocols in quantum communication theory are influenced by noise. Specifically, we take into account noise during the transmission of quantum information and noise during the processing of quantum information. We describe three novel quantum communication protocols which can be accomplished efficiently in a noisy environment: (1) Factorization of Eve: We show that it is possible to disentangle transmitted qubits a posteriori from the quantum channel's degrees of freedom. (2) Cluster state purification: We give multi-partite entanglement purification protocols for a large class of entangled quantum states. (3) Entanglement purification protocols from quantum codes: We describe a constructive method to create bipartite entanglement purification protocols form quantum error correcting codes, and investigate the properties of these protocols, which can be operated in two different modes, which are related to quantum communication and quantum computation protocols, respectively

  19. Formation of clusters and the percolation threshold in a two-phase system with a random distribution of ZnSe quantum points

    Science.gov (United States)

    Bondar', N. V.

    2009-03-01

    A characteristic feature due to the formation of a percolation phase transition of carriers has been observed in a two-phase system consisting of borosilicate glass with ZnSe quantum dots. For near-threshold quantum-dot concentrations, changes due to microscopic fluctuations of the quantum-dot density have been observed in the intensities of radiation emission bands. This phenomenon is reminiscent of critical opalescence, where similar fluctuations of the density of a pure substance arise near a phase transition. It is proposed that the dielectric mismatch between the matrix and ZnSe plays a large role in the carrier (exciton) delocalization, resulting in the appearance of a "dielectric trap" on the interface and the formation there of surface states of excitons. The spatial overlapping of states which occurs at the critical concentration of quantum dots results in carrier tunneling and the appearance of a percolation transition in such a system.

  20. Quantum optics

    National Research Council Canada - National Science Library

    Agarwal, G. S

    2013-01-01

    .... Focusing on applications of quantum optics, the textbook covers recent developments such as engineering of quantum states, quantum optics on a chip, nano-mechanical mirrors, quantum entanglement...