A density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic gold clusters

Science.gov (United States)

Wu, X.; Senapati, L.; Nayak, S. K.; Selloni, A.; Hajaligol, M.

2002-08-01

CO adsorption on small cationic, neutral, and anionic Aun (n=1-6) clusters has been investigated using density functional theory in the generalized gradient approximation. Among various possible CO adsorption sites, the on-top (one-fold coordinated) is found to be the most favorable one, irrespective of the charge state of the cluster. In addition, planar structures are preferred by both the bare and the CO-adsorbed clusters. The adsorption energies of CO on the cationic clusters are generally greater than those on the neutral and anionic complexes, and decrease with size. The adsorption energies on the anions, instead, increase with cluster size and reach a local maximum at Au5CO-, in agreement with recent experiment. The differences in adsorption energies for the different charge states decrease with increasing cluster size.

ARE SMALL-FIRM CLUSTERS EMERGENT PHENOMENA? EVIDENCE FROM ZIMBABWE’S SMALL FURNITURE- MANUFACTURING FIRMS

Directory of Open Access Journals (Sweden)

Godfrey MUPONDA

2014-07-01

Full Text Available The purpose of this study was to explore the reasons behind the rapid growth and apparent dynamism of Zimbabwe’s small-firm industrial clusters. The hypothesis behind the study was that these small-firm clusters are emergent phenomena. The study analysed the capital utilisation techniques of small firms located in a large industrial cluster in order to determine the factors that lead to the collective efficiency of such firms. The study found that, in comparison with large, stock exchange-listed firms, the cluster environment enables the small firm to operate from a relatively small capital base and also to use its capital more efficiently in creating revenues and profits. The individual firm does not have to invest its capital in a large assets base as this is done by a specialised group of firms within the cluster. Thus, the cluster has the characteristics of an emergent phenomenon.

Observations on small anionic clusters in an electrostatic ion beam trap

International Nuclear Information System (INIS)

Eritt, Markus

2008-01-01

The term atomic cluster relates to compounds of at least two or three atoms. Thereby the physical properties are size dependent and the property transitions between single atoms and bulk material are not always smooth. Ion traps allow it to observe internal cluster properties independent from the influence of external forces. In this work the electron induced decay of singly negatively charged atomic clusters was observed. The dissociation cross section of the clusters is dominated by detachment of the only weakly bound outer electrons. For simple atoms at low electron energies a simple scaling law can be obtained that includes only the binding energies of the valence electrons. Nevertheless for larger sizes theoretical calculations predict so called ''giant resonances'' as dominant decay process in metal clusters. Due to mass limitations in storage rings exist so far only cross section measurements for simple anions and small negative molecules. In this work the electron detachment cross sections of small negatively charged carbon (C n - n=2-12), aluminium (Al n - n=2-7) and silver clusters (Ag n - n=1-11) were measured in an electrostatic ion beam trap. The classical scaling law, including only the binding energies of the valence electrons, turned out to be not sufficient, especially for larger clusters. In order to improve the correlation between measured and predicted values it was proposed to involve the influence of the cluster volume and the specific polarisability induced by long range coulomb interaction. For silver clusters the best agreement was obtained using a combination of the projected area reduced by the polarisability. The existence of ''giant resonances'' could not be confirmed. According to theory for clusters with a broad internal energy distribution, a power-law decay close to 1/time is expected. For some clusters the lifetime behaviour would be strongly quenched by photon emission. The thermionic evaporative decay of anionic aluminium and

Bi-Directional Ion Emission from Massive Gold Cluster Impacts on Nanometric Carbon Foils.

Science.gov (United States)

Debord, J Daniel; Della-Negra, Serge; Fernandez-Lima, Francisco A; Verkhoturov, Stanislav V; Schweikert, Emile A

2012-04-12

Carbon cluster emission from thin carbon foils (5-40 nm) impacted by individual Au(n) (+q) cluster projectiles (95-125 qkeV, n/q = 3-200) reveals features regarding the energy deposition, projectile range, and projectile fate in matter as a function of the projectile characteristics. For the first time, the secondary ion emission from thin foils has been monitored simultaneously in both forward and backward emission directions. The projectile range and depth of emission were examined as a function of projectile size, energy, and target thickness. A key finding is that the massive cluster impact develops very differently from that of a small polyatomic projectile. The range of the 125 qkeV Au(100q) (+q) (q ≈ 4) projectile is estimated to be 20 nm (well beyond the range of an equal velocity Au(+)) and projectile disintegration occurs at the exit of even a 5 nm thick foil.

Clustering and segregation of small vacancy clusters near tungsten (0 0 1) surface

Science.gov (United States)

Duan, Guohua; Li, Xiangyan; Xu, Yichun; Zhang, Yange; Jiang, Yan; Hao, Congyu; Liu, C. S.; Fang, Q. F.; Chen, Jun-Ling; Luo, G.-N.; Wang, Zhiguang

2018-01-01

Nanoporous metals have been shown to exhibit radiation-tolerance due to the trapping of the defects by the surface. However, the behavior of vacancy clusters near the surface is not clear which involves the competition between the self-trapping and segregation of small vacancy clusters (Vn) nearby the surface. In this study, we investigated the energetic and kinetic properties of small vacancy clusters near tungsten (0 0 1) surface by combining molecular statics (MS) calculations and object Kinetic Monte Carlo (OKMC) simulations. Results show that vacancies could be clustered with the reduced formation energy and migration energy of the single vacancy around a cluster as the respective energetic and kinetic driving forces. The small cluster has a migration energy barrier comparable to that for the single vacancy; the migration energy barriers for V1-5 and V7 are 1.80, 1.94, 2.17, 2.78, 3.12 and 3.11 eV, respectively. Clusters and become unstable near surface (0 0 1) and tend to dissociate into the surface. At the operation temperature of 1000 K, the single vacancy, V2, 2 V 3 V3 and V4 were observed to segregate to the surface within a time of one hour. Meanwhile, larger clusters survived near the surface, which could serve as nucleating center for voids near the surface. Our results suggest that under a low radiation dose, surface (0 0 1) could act as a sink for small vacancy clusters, alleviating defect accumulation in the material under a low radiation dose. We also obtained several empirical expressions for the vacancy cluster formation energy, binding energy, and trapping radius as a function of the number of vacancies in the cluster.

Carbon stars in lmc clusters revisited

OpenAIRE

Marigo, Paola; Girardi, Leo Alberto; Chiosi, Cesare

1996-01-01

Examining the available data for AGB stars in the Large Magellanic Cloud (LMC) clusters, we address the question about the mass interval of low- and intermediate-mass stars which eventually evolve into carbon stars (C stars) during the TP-AGB phase. We combine the data compiled by Frogel, Mould & Blanco (1990) - near infrared photometry and spectral classification for luminous AGB stars in clusters - with the ages for individual clusters derived from independent methods. The resulting distrib...

Density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic aluminum nitride clusters

Science.gov (United States)

Guo, Ling

CO adsorption on small cationic, neutral, and anionic (AlN)n (n = 1-6) clusters has been investigated using density functional theory in the generalized gradient approximation. Among various possible CO adsorption sites, an N on-top (onefold coordinated) site is found to be the most favorable one, irrespective of the charge state of the clusters. The adsorption energies of CO on the anionic (AlN)nCO (n = 2-4) clusters are greater than those on the neutral and cationic complexes. The adsorption energies on the cationic and neutral complexes reflect the odd-even oscillations, and the adsorption energies of CO on the cationic (AlN)nCO (n = 5, 6) clusters are greater than those on the neutral and anionic complexes. The adsorption energies for the different charge states decrease with increasing cluster size.

Thermal motion of carbon clusters and production of carbon nanotubes by gravity-free arc discharge

International Nuclear Information System (INIS)

Mieno, T.; Takeguchi, M.

2006-01-01

Thermal and diffusion properties of hot gas around a dc arc discharge under a gravity-free condition are investigated using a jet plane in order to improve the arc production of carbon clusters. Spherically symmetric temperature distribution of He gas around the arc plasma and monotonic slow expansion of the high-temperature region are observed. By means of the passive-type Mie scattering method, random slow diffusion of carbon clusters around the arc plasma is clearly observed under the gravity-free condition. This indicates that carbon clusters including single-walled carbon nanotubes are synthesized around the arc plasma where the He temperature is higher than 1000 K. It is confirmed that large bundles of fatter single-walled carbon nanotubes are produced under the gravity-free condition

Observations on small anionic clusters in an electrostatic ion beam trap

Energy Technology Data Exchange (ETDEWEB)

Eritt, Markus

2008-10-02

The term atomic cluster relates to compounds of at least two or three atoms. Thereby the physical properties are size dependent and the property transitions between single atoms and bulk material are not always smooth. Ion traps allow it to observe internal cluster properties independent from the influence of external forces. In this work the electron induced decay of singly negatively charged atomic clusters was observed. The dissociation cross section of the clusters is dominated by detachment of the only weakly bound outer electrons. For simple atoms at low electron energies a simple scaling law can be obtained that includes only the binding energies of the valence electrons. Nevertheless for larger sizes theoretical calculations predict so called ''giant resonances'' as dominant decay process in metal clusters. Due to mass limitations in storage rings exist so far only cross section measurements for simple anions and small negative molecules. In this work the electron detachment cross sections of small negatively charged carbon (C{sub n}{sup -} n=2-12), aluminium (Al{sub n}{sup -} n=2-7) and silver clusters (Ag{sub n}{sup -} n=1-11) were measured in an electrostatic ion beam trap. The classical scaling law, including only the binding energies of the valence electrons, turned out to be not sufficient, especially for larger clusters. In order to improve the correlation between measured and predicted values it was proposed to involve the influence of the cluster volume and the specific polarisability induced by long range coulomb interaction. For silver clusters the best agreement was obtained using a combination of the projected area reduced by the polarisability. The existence of ''giant resonances'' could not be confirmed. According to theory for clusters with a broad internal energy distribution, a power-law decay close to 1/time is expected. For some clusters the lifetime behaviour would be strongly quenched by photon

Robustness of cluster synchronous patterns in small-world networks with inter-cluster co-competition balance

International Nuclear Information System (INIS)

Zhang, Jianbao; Ma, Zhongjun; Chen, Guanrong

2014-01-01

All edges in the classical Watts and Strogatz's small-world network model are unweighted and cooperative (positive). By introducing competitive (negative) inter-cluster edges and assigning edge weights to mimic more realistic networks, this paper develops a modified model which possesses co-competitive weighted couplings and cluster structures while maintaining the common small-world network properties of small average shortest path lengths and large clustering coefficients. Based on theoretical analysis, it is proved that the new model with inter-cluster co-competition balance has an important dynamical property of robust cluster synchronous pattern formation. More precisely, clusters will neither merge nor split regardless of adding or deleting nodes and edges, under the condition of inter-cluster co-competition balance. Numerical simulations demonstrate the robustness of the model against the increase of the coupling strength and several topological variations

Robustness of cluster synchronous patterns in small-world networks with inter-cluster co-competition balance

Science.gov (United States)

Zhang, Jianbao; Ma, Zhongjun; Chen, Guanrong

2014-06-01

All edges in the classical Watts and Strogatz's small-world network model are unweighted and cooperative (positive). By introducing competitive (negative) inter-cluster edges and assigning edge weights to mimic more realistic networks, this paper develops a modified model which possesses co-competitive weighted couplings and cluster structures while maintaining the common small-world network properties of small average shortest path lengths and large clustering coefficients. Based on theoretical analysis, it is proved that the new model with inter-cluster co-competition balance has an important dynamical property of robust cluster synchronous pattern formation. More precisely, clusters will neither merge nor split regardless of adding or deleting nodes and edges, under the condition of inter-cluster co-competition balance. Numerical simulations demonstrate the robustness of the model against the increase of the coupling strength and several topological variations.

Robustness of cluster synchronous patterns in small-world networks with inter-cluster co-competition balance

Energy Technology Data Exchange (ETDEWEB)

Zhang, Jianbao [School of Science, Hangzhou Dianzi University, Hangzhou 310018 (China); Ma, Zhongjun, E-mail: mzj1234402@163.com [School of Mathematics and Computing Science, Guilin University of Electronic Technology, Guilin 541004 (China); Chen, Guanrong [Department of Electronic Engineering, City University of Hong Kong, Kowloon, Hong Kong (China)

2014-06-15

All edges in the classical Watts and Strogatz's small-world network model are unweighted and cooperative (positive). By introducing competitive (negative) inter-cluster edges and assigning edge weights to mimic more realistic networks, this paper develops a modified model which possesses co-competitive weighted couplings and cluster structures while maintaining the common small-world network properties of small average shortest path lengths and large clustering coefficients. Based on theoretical analysis, it is proved that the new model with inter-cluster co-competition balance has an important dynamical property of robust cluster synchronous pattern formation. More precisely, clusters will neither merge nor split regardless of adding or deleting nodes and edges, under the condition of inter-cluster co-competition balance. Numerical simulations demonstrate the robustness of the model against the increase of the coupling strength and several topological variations.

Optical response of small magnesium clusters

DEFF Research Database (Denmark)

Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

2004-01-01

We predict strong enhancement in the photoabsorption of small Mg clusters in the region of 4–5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. Photoabsorption spectra for neutral Mg clusters consisting of up to N = 11 atoms have been calculated using an ab initio...... framework based on the time-dependent density functional theory (TDDFT). The nature of predicted resonances has been elucidated by comparison of the results of the an ab initio calculations with the results of the classical Mie theory. The splitting of the plasmon resonances caused by the cluster...

First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects

Energy Technology Data Exchange (ETDEWEB)

Varghese, Jithin J.; Mushrif, Samir H., E-mail: shmushrif@ntu.edu.sg [School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, 637459 (Singapore)

2015-05-14

Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways and catalysts to transform methane to more useful chemicals and carbon nanomaterials led us to investigate collision induced dissociation of methane on small Cu clusters. We report here for the first time, the free energy barriers for the collision induced activation, dissociation, and coupling of methane on small Cu clusters (Cu{sub n} where n = 2–12) using ab initio molecular dynamics and metadynamics simulations. The collision induced activation of the stretching and bending vibrations of methane significantly reduces the free energy barrier for its dissociation. Increase in the cluster size reduces the barrier for dissociation of methane due to the corresponding increase in delocalisation of electron density within the cluster, as demonstrated using the electron localisation function topology analysis. This enables higher probability of favourable alignment of the C–H stretching vibration of methane towards regions of high electron density within the cluster and makes higher number of sites available for the chemisorption of CH{sub 3} and H upon dissociation. These characteristics contribute in lowering the barrier for dissociation of methane. Distortion and reorganisation of cluster geometry due to high temperature collision dynamics disturb electron delocalisation within them and increase the barrier for dissociation. Coupling reactions of CH{sub x} (x = 1–3) species and recombination of H with CH{sub x} have free energy barriers significantly lower than complete dehydrogenation of methane to carbon. Thus, competition favours the former reactions at high hydrogen saturation on the clusters.

First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects

International Nuclear Information System (INIS)

Varghese, Jithin J.; Mushrif, Samir H.

2015-01-01

Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways and catalysts to transform methane to more useful chemicals and carbon nanomaterials led us to investigate collision induced dissociation of methane on small Cu clusters. We report here for the first time, the free energy barriers for the collision induced activation, dissociation, and coupling of methane on small Cu clusters (Cu n where n = 2–12) using ab initio molecular dynamics and metadynamics simulations. The collision induced activation of the stretching and bending vibrations of methane significantly reduces the free energy barrier for its dissociation. Increase in the cluster size reduces the barrier for dissociation of methane due to the corresponding increase in delocalisation of electron density within the cluster, as demonstrated using the electron localisation function topology analysis. This enables higher probability of favourable alignment of the C–H stretching vibration of methane towards regions of high electron density within the cluster and makes higher number of sites available for the chemisorption of CH 3 and H upon dissociation. These characteristics contribute in lowering the barrier for dissociation of methane. Distortion and reorganisation of cluster geometry due to high temperature collision dynamics disturb electron delocalisation within them and increase the barrier for dissociation. Coupling reactions of CH x (x = 1–3) species and recombination of H with CH x have free energy barriers significantly lower than complete dehydrogenation of methane to carbon. Thus, competition favours the former reactions at high hydrogen saturation on the clusters

On the electronic and geometrical structures of small atomic clusters

International Nuclear Information System (INIS)

Malrieu, J.P.; Maynau, D.

1987-01-01

This paper recalls the main challenges and difficulties of the theoretical study of small clusters of atoms. It briefly summarizes some informations concerning rare-gas clusters and clusters of normal elements such as C or Si. The main discussion is devoted to the small clusters of the simplest metal (Li), comparing the agreement and discrepancies between two crude models - the jellium model and the tight-binding one - with the most refined ab initio calculations. 28 refs

Platinum nano-cluster thin film formed on glassy carbon and the application for methanol oxidation

International Nuclear Information System (INIS)

Chang, Gang; Oyama, Munetaka; Hirao, Kazuyuki

2007-01-01

As an interesting platinum nanostructured material, a Pt nano-cluster film (PtNCF) attached on glassy carbon (GC) is reported. Through the reduction of PtCl 4 2- by ascorbic acid in the presence of GC substrate, a Pt thin continuous film composed of small nano-clusters which had a further agglomerated nanostructure of small grains could be attached on the GC surface. It was found that the electrocatalytic ability of PtNCF for the methanol oxidation was apparently higher than those of the Pt nano-clusters dispersedly attached on GC or indium in oxides. In addition, the electrocatalytic performance of PtNCF per Pt amount was superior to that of Pt black on GC. These results indicate that, in spite of the continuous nanostructures, nano-grains of PtNCF worked effectively for the catalytic electrolysis. The present PtNCF can be regarded as an interesting thin film material, which can be easily prepared by one-step chemical reduction

Photoabsorption of small sodium and magnesium clusters

DEFF Research Database (Denmark)

Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

2004-01-01

We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters consisting of up to N=11 atoms have been calculated using it ab...... initio framework based on the time dependent density functional theory (TDDFT). The nature of predicted resonances has been elucidated by comparison of the results of the it ab initio calculations with the results of the classical Mie theory. The splitting of the plasmon resonances caused by the cluster...

Toward the detection of pure carbon clusters in the Interstellar Medium (ISM)

Science.gov (United States)

Heath, J. R.; Van Orden, A.; Hwang, H. J.; Kuo, E. W.; Tanaka, K.; Saykally, R. J.

1995-01-01

Determination of the form and distribution of carbon in the universe is critical to understanding the origin of life on Earth and elsewhere. Two potentially large reservoirs of carbon in the interstellar medium (ISM) remain unexplored. These are polycyclic aromatic hydrocarbons (PAH) and pure carbon clusters. Little information exists on the structures, properties, and transition frequencies of pure carbon clusters. The work described is designed to provide a specific inventory of laboratory frequencies and physical properties of this carbon clusters so that efforts can be made to detect them in cold interstellar sources by far-infrared astronomy. Data is given from infrared laser spectroscopy determination of the structure of C3, C4, C5, C6, C7, and C9.

Computed structure of small benzene clusters

NARCIS (Netherlands)

van de Waal, B.W.

1986-01-01

The structures of small benzene clusters (C6H6)n, n = 2–7, have been calculated employing potential-energy minimization with respect to molecular translational and rotational coordinates, using exp-6-1 non-bonded atom-atom potential functions. The influence of the adopted point-charge model is

Small gold clusters on graphene, their mobility and clustering: a DFT study

International Nuclear Information System (INIS)

Amft, Martin; Sanyal, Biplab; Eriksson, Olle; Skorodumova, Natalia V

2011-01-01

Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on graphene, their mobility and clustering. Our detailed analysis of the electronic structures identifies the opportunity to form strong gold-gold bonds and the graphene-mediated interaction of the pre-adsorbed fragments as the driving forces behind gold's tendency to aggregate on graphene. While clusters containing up to three gold atoms have one unambiguous ground state structure, both gas phase isomers of a cluster with four gold atoms can be found on graphene. In the gas phase the diamond-shaped Au 4 D cluster is the ground state structure, whereas the Y-shaped Au 4 Y becomes the actual ground state when adsorbed on graphene. As we show, both clusters can be produced on graphene by two distinct clustering processes. We also studied in detail the stepwise formation of a gold dimer out of two pre-adsorbed adatoms, as well as the formation of Au 3 . All reactions are exothermic and no further activation barriers, apart from the diffusion barriers, were found. The diffusion barriers of all studied clusters range from 4 to 36 meV only, and are substantially exceeded by the adsorption energies of - 0.1 to - 0.59 eV. This explains the high mobility of Au 1-4 on graphene along the C-C bonds.

Rotation of small clusters in sheared metallic glasses

International Nuclear Information System (INIS)

Delogu, Francesco

2011-01-01

Graphical abstract: When a Cu 50 Ti 50 metallic glass is shear-deformed, the irreversible rearrangement of local structures allows the rigid body rotation of clusters. Highlights: → A shear-deformed Cu 50 Ti 50 metallic glass was studied by molecular dynamics. → Atomic displacements occur at irreversible rearrangements of local structures. → The dynamics of such events includes the rigid body rotation of clusters. → Relatively large clusters can undergo two or more complete rotations. - Abstract: Molecular dynamics methods were used to simulate the response of a Cu 50 Ti 50 metallic glass to shear deformation. Attention was focused on the atomic displacements taking place during the irreversible rearrangement of local atomic structures. It is shown that the apparently disordered dynamics of such events hides the rigid body rotation of small clusters. Cluster rotation was investigated by evaluating rotation angle, axis and lifetimes. This permitted to point out that relatively large clusters can undergo two or more complete rotations.

One feature of the activated southern Ordos block: the Ziwuling small earthquake cluster

Directory of Open Access Journals (Sweden)

Li Yuhang

2014-08-01

Full Text Available Small earthquakes (Ms > 2.0 have been recorded from 1970 to the present day and reveal a significant difference in seismicity between the stable Ordos block and its active surrounding area. The southern Ordos block is a conspicuous small earthquake belt clustered and isolated along the NNW direction and extends to the inner stable Ordos block; no active fault can match this small earthquake cluster. In this paper, we analyze the dynamic mechanism of this small earthquake cluster based on the GPS velocity field (from 1999 to 2007, which are mainly from Crustal Movement Observation Network of China (CMONOC with respect to the north and south China blocks. The principal direction of strain rate field, the expansion ratefield, the maximum shear strain rate, and the rotation rate were constrained using the GPS velocity field. The results show that the velocity field, which is bounded by the small earthquake cluster from Tongchuan to Weinan, differs from the strain rate field, and the crustal deformation is left-lateral shear. This left-lateral shear belt not only spatially coincides with the Neo-tectonic belt in the Weihe Basin but also with the NNW small earthquake cluster (the Ziwuling small earthquake cluster. Based on these studies, we speculate that the NNW small earthquake cluster is caused by left-lateral shear slip, which is prone to strain accumulation. When the strain releases along the weak zone of structure, small earthquakes diffuse within its upper crust. The maximum principal compression strees direction changed from NE-SW to NEE-SWW, and the former reverse faults in the southwestern margin of the Ordos block became a left-lateral strike slip due to readjustment of the tectonic strees field after the middle Pleistocene. The NNW Neo-tectonic belt in the Weihe Basin, the different movement character of the inner Weihe Basin (which was demonstrated through GPS measurements and the small earthquake cluster belt reflect the activated

Development of a small-scale computer cluster

Science.gov (United States)

Wilhelm, Jay; Smith, Justin T.; Smith, James E.

2008-04-01

An increase in demand for computing power in academia has necessitated the need for high performance machines. Computing power of a single processor has been steadily increasing, but lags behind the demand for fast simulations. Since a single processor has hard limits to its performance, a cluster of computers can have the ability to multiply the performance of a single computer with the proper software. Cluster computing has therefore become a much sought after technology. Typical desktop computers could be used for cluster computing, but are not intended for constant full speed operation and take up more space than rack mount servers. Specialty computers that are designed to be used in clusters meet high availability and space requirements, but can be costly. A market segment exists where custom built desktop computers can be arranged in a rack mount situation, gaining the space saving of traditional rack mount computers while remaining cost effective. To explore these possibilities, an experiment was performed to develop a computing cluster using desktop components for the purpose of decreasing computation time of advanced simulations. This study indicates that small-scale cluster can be built from off-the-shelf components which multiplies the performance of a single desktop machine, while minimizing occupied space and still remaining cost effective.

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.

Characteristics of multiprocessing MCNP5 on small personal computer clusters

International Nuclear Information System (INIS)

Robinson, S M; Mc Conn, R J Jr; Pagh, R T; Schweppe, J E; Siciliano, E R

2006-01-01

The feasibility and efficiency of performing MCNP5 calculations with a small, heterogeneous computing cluster built from Microsoft ( R) Windows TM personal computers (PC) are explored. The performance increases that may be expected with such clusters are estimated for cases that typify general radiation-shielding calculations. Our results show that the speed increase from additional slave PCs is nearly linear up to 10 processors. Guidance is given as to the specific advantages of changing various parameters present in the system. Implementing load balancing, and reducing the overhead from the MCNP rendezvous mechanism add to heterogeneous cluster efficiency. Hyper-threading technology and matching the total number of slave processes to the total number of logical processors also yield modest speed increases in the range below 7 processors. Because of the ease of acquisition of heterogeneous desktop computers, and the peak in efficiency at the level of a few physical processors, a strong case is made for the use of small clusters as a tool for producing MCNP5 calculations rapidly, and detailed instructions for constructing such clusters are provided

Monoxides of small terbium clusters: A density functional theory investigation

Energy Technology Data Exchange (ETDEWEB)

Zhang, G. L.; Yuan, H. K., E-mail: yhk10@swu.edu.cn; Chen, H.; Kuang, A. L.; Li, Y.; Wang, J. Z.; Chen, J. [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China)

2014-12-28

To investigate the effect of oxygen atom on the geometrical structures, electronic, and magnetic properties of small terbium clusters, we carried out the first-principles calculations on Tb{sub n}O (n = 1-14) clusters. The capping of an oxygen atom on one trigonal-facet of Tb{sub n} structures is always favored energetically, which can significantly improve the structural stability. The far-infrared vibrational spectroscopies are found to be different from those of corresponding bare clusters, providing a distinct signal to detect the characteristic structures of Tb{sub n}O clusters. The primary effect of oxygen atom on magnetic properties is to change the magnetic orderings among Tb atoms and to reduce small of local magnetic moments of the O-coordinated Tb atoms, both of which serve as the key reasons for the experimental magnetic evolution of an oscillating behavior. These calculations are consistent with, and help to account for, the experimentally observed magnetic properties of monoxide Tb{sub n}O clusters [C. N. Van Dijk et al., J. Appl. Phys. 107, 09B526 (2010)].

Point-Defect Mediated Bonding of Pt Clusters on (5,5) Carbon Nanotubes

DEFF Research Database (Denmark)

Wang, J. G.; Lv, Y. A.; Li, X. N.

2009-01-01

The adhesion of various sizes of Pt clusters on the metallic (5,5) carbon nanotubes (CNTs) with and without the point defect has been investigated by means of density functional theory (DFT). The calculations show that the binding energies of Pt-n (n = 1-6) clusters on the defect free CNTs are more......). The stronger orbital hybridization between the Pt atom and the carbon atom shows larger charge transfers on the defective CNTs than on the defect free CNTs, which allows the strong interaction between Pt clusters and CNTs. On the basis of DFT calculations, CNTs with point defect can be used as the catalyst...

Carbon based nanostructures: diamond clusters structured with nanotubes

Directory of Open Access Journals (Sweden)

O.A. Shenderova

2003-01-01

Full Text Available Feasibility of designing composites from carbon nanotubes and nanodiamond clusters is discussed based on atomistic simulations. Depending on nanotube size and morphology, some types of open nanotubes can be chemically connected with different facets of diamond clusters. The geometrical relation between different types of nanotubes and different diamond facets for construction of mechanically stable composites with all bonds saturated is summarized. Potential applications of the suggested nanostructures are briefly discussed based on the calculations of their electronic properties using environment dependent self-consistent tight-binding approach.

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.

Development of small scale cluster computer for numerical analysis

Science.gov (United States)

Zulkifli, N. H. N.; Sapit, A.; Mohammed, A. N.

2017-09-01

In this study, two units of personal computer were successfully networked together to form a small scale cluster. Each of the processor involved are multicore processor which has four cores in it, thus made this cluster to have eight processors. Here, the cluster incorporate Ubuntu 14.04 LINUX environment with MPI implementation (MPICH2). Two main tests were conducted in order to test the cluster, which is communication test and performance test. The communication test was done to make sure that the computers are able to pass the required information without any problem and were done by using simple MPI Hello Program where the program written in C language. Additional, performance test was also done to prove that this cluster calculation performance is much better than single CPU computer. In this performance test, four tests were done by running the same code by using single node, 2 processors, 4 processors, and 8 processors. The result shows that with additional processors, the time required to solve the problem decrease. Time required for the calculation shorten to half when we double the processors. To conclude, we successfully develop a small scale cluster computer using common hardware which capable of higher computing power when compare to single CPU processor, and this can be beneficial for research that require high computing power especially numerical analysis such as finite element analysis, computational fluid dynamics, and computational physics analysis.

Diffusion escape through a cluster of small absorbing windows

Energy Technology Data Exchange (ETDEWEB)

Holcman, D [Department of Mathematics, Weizmann Institute of Science, Rehovot 76100 (Israel); Schuss, Z [Department of Mathematics, Tel-Aviv University, Tel-Aviv 69978 (Israel)

2008-04-18

We study the first eigenvalue of the Laplace equation in a bounded domain in R{sup d} (d=2,3) with mixed Neumann-Dirichlet (Zaremba) boundary conditions. The Neumann condition is imposed on most of the boundary and the Dirichlet boundary consists of a cluster of small windows. When the windows are well separated the first eigenvalue is asymptotically the sum of eigenvalues of mixed problems with a single Dirichlet window. However, when two or more Dirichlet windows cluster tightly together they interact nonlinearly. We compare our asymptotic approximation of the eigenvalue to the escape rate of simulated Brownian particles through the small windows.

Integrated spectral study of small angular diameter galactic open clusters

Science.gov (United States)

Clariá, J. J.; Ahumada, A. V.; Bica, E.; Pavani, D. B.; Parisi, M. C.

2017-10-01

This paper presents flux-calibrated integrated spectra obtained at Complejo Astronómico El Leoncito (CASLEO, Argentina) for a sample of 9 Galactic open clusters of small angular diameter. The spectra cover the optical range (3800-6800 Å), with a resolution of ˜14 Å. With one exception (Ruprecht 158), the selected clusters are projected into the fourth Galactic quadrant (282o evaluate their membership status. The current cluster sample complements that of 46 open clusters previously studied by our group in an effort to gather a spectral library with several clusters per age bin. The cluster spectral library that we have been building is an important tool to tie studies of resolved and unresolved stellar content.

CLUSTERIZATION – A FACTOR OF EFFICIENCY IN SMALL AND MEDIUM HOSPITALITY ENTERPRISES

Directory of Open Access Journals (Sweden)

Zorica Krželj-Čolović

2016-12-01

Full Text Available In the modern global economy that is constantly changing and causing constant threats and challenges, various forms of association and networking enterprises are of growing importance. Considering that small and medium enterprises are drivers of economic growth and employment, they should be the most dynamic and most efficient segment of the economy. The same is true for the hospitality industry, where small and medium hospitality enterprises are the main providers of the tourism offer. The lack of networks in clusters of small and medium hospitality enterprises in Croatia is the cause of the unsatisfactory level of competitiveness and quality of hotel facilities with negative implications for economic and social development. The beginning of clustering in Croatia could be a good way to increase the economic efficiency of Croatian small and medium hospitality enterprises. The aim of this paper is to present clustering as a factor that affects the quality of small and medium hospitality enterprises by increasing their competitiveness in the tourism market which is becoming an important element for their business efficiency. For the purposes of the research, a survey was carried out on a sample of 72 small and medium hospitality enterprises in the period from June to September 2012. The survey results have shown that clusterization is a factor of efficiency in small and medium hospitality enterprises.

The structure of small clusters ejected by ion bombardment of solids

International Nuclear Information System (INIS)

Ali, M.; Smith, R.

1993-01-01

The structure of small clusters predicted by the many-body potentials used in Molecular Dynamics (MD) simulations of semiconductor processes is investigated. The potential minima are determined by using global optimisation algorithms which also find the local minima. It is shown that there are many such local minima for the Tersoff type potentials. If an MD simulation requires an accurate description of the small cluster geometries and energetics, then the potential can describe them provided they are included in the fitting process. (Author)

Relative dispersion of clustered drifters in a small micro-tidal estuary

Science.gov (United States)

Suara, Kabir; Chanson, Hubert; Borgas, Michael; Brown, Richard J.

2017-07-01

Small tide-dominated estuaries are affected by large scale flow structures which combine with the underlying bed generated smaller scale turbulence to significantly increase the magnitude of horizontal diffusivity. Field estimates of horizontal diffusivity and its associated scales are however rare due to limitations in instrumentation. Data from multiple deployments of low and high resolution clusters of GPS-drifters are used to examine the dynamics of a surface flow in a small micro-tidal estuary through relative dispersion analyses. During the field study, cluster diffusivity, which combines both large- and small-scale processes ranged between, 0.01 and 3.01 m2/s for spreading clusters and, -0.06 and -4.2 m2/s for contracting clusters. Pair-particle dispersion, Dp2, was scale dependent and grew as Dp2 ∼ t1.83 in streamwise and Dp2 ∼ t0.8 in cross-stream directions. At small separation scale, pair-particle (d law and became weaker as separation scale increases. Pair-particle diffusivity was described as Kp ∼ d1.01 and Kp ∼ d0.85 in the streamwise and cross-stream directions, respectively for separation scales ranging from 0.1 to 10 m. Two methods were used to identify the mechanism responsible for dispersion within the channel. The results clearly revealed the importance of strain fields (stretching and shearing) in the spreading of particles within a small micro-tidal channel. The work provided input for modelling dispersion of passive particle in shallow micro-tidal estuaries where these were not previously experimentally studied.

IDENTIFICATION OF A NEW RELATIVELY OLD STAR CLUSTER IN THE SMALL MAGELLANIC CLOUD

Energy Technology Data Exchange (ETDEWEB)

Piatti, Andres E., E-mail: andres@iafe.uba.ar [Instituto de Astronomia y Fisica del Espacio, CC 67, Suc. 28, 1428 Ciudad de Buenos Aires (Argentina)

2012-09-10

We present results on the age and metallicity estimates of the astonishingly unstudied Small Magellanic Cloud (SMC) cluster (ESO 51-SC09), from CCD BVI photometry obtained at the ESO NTT with the EMMI attached. ESO 51-SC09 turns out to be a relatively small cluster (FWHM = 10 {+-} 1 pc) located {approx}4 Degree-Sign northward from the galaxy center. We report for the first time a mean cluster age of 7.0 {+-} 1.3 Gyr and a mean cluster metallicity of [Fe/H] = -1.00 {+-} 0.15 dex, concluding that ESO 51-SC09 belongs to the group of the oldest SMC clusters. We found that the cluster is projected onto an older (age {approx}10-13 Gyr) and more metal-poor ([Fe/H] = -1.3 {+-} 0.2 dex) dominant field stellar population, so that the cluster could have reached its current location because of its orbital motion.

Nonlinear damage effect in graphene synthesis by C-cluster ion implantation

International Nuclear Information System (INIS)

Zhang Rui; Zhang Zaodi; Wang Zesong; Wang Shixu; Wang Wei; Fu Dejun; Liu Jiarui

2012-01-01

We present few-layer graphene synthesis by negative carbon cluster ion implantation with C 1 , C 2 , and C 4 at energies below 20 keV. The small C-clusters were produced by a source of negative ion by cesium sputtering with medium beam current. We show that the nonlinear effect in cluster-induced damage is favorable for graphene precipitation compared with monomer carbon ions. The nonlinear damage effect in cluster ion implantation shows positive impact on disorder reduction, film uniformity, and the surface smoothness in graphene synthesis.

Sixfold ring clustering in sp2-dominated carbon and carbon nitride thin films: A Raman spectroscopy study

International Nuclear Information System (INIS)

Abrasonis, G.; Gago, R.; Vinnichenko, M.; Kreissig, U.; Kolitsch, A.; Moeller, W.

2006-01-01

The atomic arrangement in sp 2 -dominated carbon (C) and carbon nitride (CN x ) thin films has been studied by Raman spectroscopy as a function of substrate temperature and, in the case of CN x , different N incorporation routes (growth methods). In this way, materials composing graphitelike, fullerenelike (FL), and paracyanogenlike structures have been compared. The results show that each type of arrangement results in a characteristic set of the Raman spectra parameters, which describe the degree of aromatic clustering, bond length, and angle distortion and order in sixfold structures. In the case of C films, the atomic structure evolves with substrate temperature from a disordered network to nanocrystalline planar graphitic configurations, with a progressive promotion in size and ordering of sixfold ring clusters. Nitrogen incorporation favors the promotion of sixfold rings in highly disordered networks produced at low temperatures, but precludes the formation of extended graphiticlike clusters at elevated substrate temperatures (>700 K). In the latter case, N introduces a high degree of disorder in sixfold ring clusters and enhances the formation of a FL microstructure. The formation and growth of aromatic clusters are discussed in terms of substrate temperature, N incorporation, growth rate, film-forming sources, and concurrent bombardment by hyperthermal particles during growth

Bi-Directional Ion Emission from Massive Gold Cluster Impacts on Nanometric Carbon Foils

OpenAIRE

DeBord, J. Daniel; Della-Negra, Serge; Fernandez-Lima, Francisco A.; Verkhoturov, Stanislav V.; Schweikert, Emile A.

2012-01-01

Carbon cluster emission from thin carbon foils (5–40 nm) impacted by individual Aun+q cluster projectiles (95–125 qkeV, n/q = 3–200) reveals features regarding the energy deposition, projectile range, and projectile fate in matter as a function of the projectile characteristics. For the first time, the secondary ion emission from thin foils has been monitored simultaneously in both forward and backward emission directions. The projectile range and depth of emission were examined as a function...

Point-Defect Mediated Bonding of Pt Clusters on (5,5) Carbon Nanotubes

DEFF Research Database (Denmark)

Wang, J. G.; Lv, Y. A.; Li, X. N.

2009-01-01

The adhesion of various sizes of Pt clusters on the metallic (5,5) carbon nanotubes (CNTs) with and without the point defect has been investigated by means of density functional theory (DFT). The calculations show that the binding energies of Pt-n (n = 1-6) clusters on the defect free CNTs are mo...

Density functional study of the bonding in small silicon clusters

International Nuclear Information System (INIS)

Fournier, R.; Sinnott, S.B.; DePristo, A.E.

1992-01-01

We report the ground electronic state, equilibrium geometry, vibrational frequencies, and binding energy for various isomers of Si n (n = 2--8) obtained with the linear combination of atomic orbitals-density functional method. We used both a local density approximation approach and one with gradient corrections. Our local density approximation results concerning the relative stability of electronic states and isomers are in agreement with Hartree--Fock and Moller--Plesset (MP2) calculations [K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 89, 2219 (1988)]. The binding energies calculated with the gradient corrected functional are in good agreement with experiment (Si 2 and Si 3 ) and with the best theoretical estimates. Our analysis of the bonding reveals two limiting modes of bonding and classes of silicon clusters. One class of clusters is characterized by relatively large s atomic populations and a large number of weak bonds, while the other class of clusters is characterized by relatively small s atomic populations and a small number of strong bonds

Computer simulations of small semiconductor and metal clusters

International Nuclear Information System (INIS)

Andreoni, W.

1991-01-01

A brief survey is presented of recent simulations of small clusters, made with both ab-initio and classical approaches, with particular emphasis on the application of the Car-Parrinello method. The discussion mainly focusses on the structural properties of a variety of materials and on the effects of temperature. (orig.)

Observation of isolated carbon atoms and the study of their mobility on Pt clusters by NMR

International Nuclear Information System (INIS)

Wang, P.; Ansermet, J.; Slichter, C.P.; Sinfelt, J.H.

1985-01-01

The authors have used NMR to determine the structure of surface species after the C-C bond scission of adsorbed acetylene and ethylene on Pt clusters produced by heating the samples to 690 K. They have found the species to be predominantly isolated carbon atoms adsorbed on Pt surfaces. They have studied the mobility of adsorbed carbon atoms from motional narrowing of the 13 C line shapes and motion-induced shortening of the spin-lattice relaxation times. They have found that the carbon atoms on Pt clusters are very mobile, their activation energy of 7 +- 1 kcal/mole for translational motion being less than half that of CO on Pt clusters

Nonlinear buckling analyses of a small-radius carbon nanotube

International Nuclear Information System (INIS)

Liu, Ning; Li, Min; Jia, Jiao; Wang, Yong-Gang

2014-01-01

Carbon nanotube (CNT) was first discovered by Sumio Iijima. It has aroused extensive attentions of scholars from all over the world. Over the past two decades, we have acquired a lot of methods to synthesize carbon nanotubes and learn their many incredible mechanical properties such as experimental methods, theoretical analyses, and computer simulations. However, the studies of experiments need lots of financial, material, and labor resources. The calculations will become difficult and time-consuming, and the calculations may be even beyond the realm of possibility when the scale of simulations is large, as for computer simulations. Therefore, it is necessary for us to explore a reasonable continuum model, which can be applied into nano-scale. This paper attempts to develop a mathematical model of a small-radius carbon nanotube based on continuum theory. An Isotropic circular cross-section, Timoshenko beam model is used as a simplified mechanical model for the small-radius carbon nanotube. Theoretical part is mainly based on modified couple stress theory to obtain the numerical solutions of buckling deformation. Meanwhile, the buckling behavior of the small radius carbon nanotube is simulated by Molecular Dynamics method. By comparing with the numerical results based on modified couple stress theory, the dependence of the small-radius carbon nanotube mechanical behaviors on its elasticity constants, small-size effect, geometric nonlinearity, and shear effect is further studied, and an estimation of the small-scale parameter of a CNT (5, 5) is obtained

Nonlinear buckling analyses of a small-radius carbon nanotube

Energy Technology Data Exchange (ETDEWEB)

Liu, Ning, E-mail: liuxiao@ase.buaa.edu.cn; Li, Min; Jia, Jiao [School of Aeronautic Science and Engineering, Beihang University, Beijing 100091 (China); Wang, Yong-Gang [Department of Applied Mechanics, China Agricultural University, Beijing 100083 (China)

2014-04-21

Carbon nanotube (CNT) was first discovered by Sumio Iijima. It has aroused extensive attentions of scholars from all over the world. Over the past two decades, we have acquired a lot of methods to synthesize carbon nanotubes and learn their many incredible mechanical properties such as experimental methods, theoretical analyses, and computer simulations. However, the studies of experiments need lots of financial, material, and labor resources. The calculations will become difficult and time-consuming, and the calculations may be even beyond the realm of possibility when the scale of simulations is large, as for computer simulations. Therefore, it is necessary for us to explore a reasonable continuum model, which can be applied into nano-scale. This paper attempts to develop a mathematical model of a small-radius carbon nanotube based on continuum theory. An Isotropic circular cross-section, Timoshenko beam model is used as a simplified mechanical model for the small-radius carbon nanotube. Theoretical part is mainly based on modified couple stress theory to obtain the numerical solutions of buckling deformation. Meanwhile, the buckling behavior of the small radius carbon nanotube is simulated by Molecular Dynamics method. By comparing with the numerical results based on modified couple stress theory, the dependence of the small-radius carbon nanotube mechanical behaviors on its elasticity constants, small-size effect, geometric nonlinearity, and shear effect is further studied, and an estimation of the small-scale parameter of a CNT (5, 5) is obtained.

Effects of carbonyl bond, metal cluster dissociation, and evaporation rates on predictions of nanotube production in high-pressure carbon monoxide

Science.gov (United States)

Scott, Carl D.; Smalley, Richard E.

2003-01-01

The high-pressure carbon monoxide (HiPco) process for producing single-wall carbon nanotubes (SWNTs) uses iron pentacarbonyl as the source of iron for catalyzing the Boudouard reaction. Attempts using nickel tetracarbonyl led to no production of SWNTs. This paper discusses simulations at a constant condition of 1300 K and 30 atm in which the chemical rate equations are solved for different reaction schemes. A lumped cluster model is developed to limit the number of species in the models, yet it includes fairly large clusters. Reaction rate coefficients in these schemes are based on bond energies of iron and nickel species and on estimates of chemical rates for formation of SWNTs. SWNT growth is measured by the conformation of CO2. It is shown that the production of CO2 is significantly greater for FeCO because of its lower bond energy as compared with that of NiCO. It is also shown that the dissociation and evaporation rates of atoms from small metal clusters have a significant effect on CO2 production. A high rate of evaporation leads to a smaller number of metal clusters available to catalyze the Boudouard reaction. This suggests that if CO reacts with metal clusters and removes atoms from them by forming MeCO, this has the effect of enhancing the evaporation rate and reducing SWNT production. The study also investigates some other reactions in the model that have a less dramatic influence.

Extension of the Si:C Stressor Thickness by Using Multiple ClusterCarbon Species

International Nuclear Information System (INIS)

Sekar, Karuppanan; Krull, Wade

2011-01-01

ClusterCarbon implantation is now well established as an attractive alternative for producing stress in advanced NMOS devices. ClusterCarbon has the advantage over monomer carbon implant in it's self-amorphization feature, eliminating the need for PAI implantation while producing highly substitutional carbon incorporation. To date, the limitation of this approach has been the high energy limit, due to the extraction limit of the available production tools for the preferred carbon species, which has been the C7Hx molecule. It is noted that the C7 species is produced by the breakup of the parent C14H14 molecule in the ion source. It is further noted that the preferred method of producing the Si:C stress layer is a multiple implant sequence with ClusterCarbon implants at various energies and doses designed to produce a carbon profile which is constant in-depth. The stressor thickness limit using C7 is known to be about 40 nm, which is less than the stressor thickness used in the conventional SiGe process for PMOS. In this work, it is shown that utilizing the C5 molecule which is also available from the breakup of C14H14 enables the stressor layer thickness to be extended to at least 60 nm, which is consistent with the conventional SiGe process. It will be shown that one additional C5 implant, performed after a standard C7 multiple implant sequence, can produce the extension of the stressor thickness while maintaining the flat depth profile. A detailed process characterization will be shown for this new process sequence.

Theoretical studies of zirconium and carbon clusters with molecular dynamics simulations

International Nuclear Information System (INIS)

Zhang, B.

1993-01-01

With the aim of understanding the anomalous phonon behavior near the martensitic phase transition in Zr, we have simulated the dynamics of atomic motion in the high temperature bcc phase of Zr using an embedded-atom potential. The calculated dynamical structure factors reproduce the strong asymmetry in the scattering cross-sections in different Brillouin zones observed in inelastic neutron scattering experiments. From the real-space atomic picture, we observed the phase fluctuations between bcc and low temperature phase hcp. The anomalous phonon behavior arises from the incompleteness of the phase fluctuations. Combining an efficient simulated annealing scheme for generating closed, hollow, spheroidal cage structures with a tight-binding molecular-dynamics method for energy optimization. We have systematically studied the ground-state structure of every even-numbered carbon fullerene from C 20 to C 100 . Clusters of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. Most ground-state structures of fullerenes have relatively low symmetries. In many cases, several isomers of a fullerene are found to have competitively low energies, which suggests that a mixture of these isomers can be observed in experimentally prepared samples. We also simulate the collisions between fullerene and the thermal disintegration of fullerenes. We observed three different regimes of behavior as the collisions become more and more energetic: bouncing, fusion and fragmentation. The critical energies for fusion and fragmentation as well as details of the energy transfer process during the collisions are investigated. In simulations of the thermal disintegration of fullerene cages, the most commonly observed fragments after the disintegration of the carbon cages are dimers, rings, and multiple rings. The fragmentation temperature increases almost linearly with cluster size for small cages (n ≤ 58), but remains constant for larger fullerenes

Solution-phase synthesis of chromium-functionalized single-walled carbon nanotubes

KAUST Repository

Kalinina, Irina V.; Al-Hadeethi, Yas Fadel; Bekyarova, Elena; Zhao, Chao; Wang, Qingxiao; Zhang, Xixiang; Al-Zahrani, Ali; Al-Agel, Faisal Abdulaziz M; Al-Marzouki, Fahad M.; Haddon, Robert C.

2015-01-01

The solution phase reactions of single-walled carbon nanotubes (SWNTs) with Cr(CO)6 and benzene-Cr(CO)3 can lead to the formation of small chromium clusters. The cluster size can be varied from less than 1 nm to about 4 nm by increasing the reaction time. TEM images suggest that the clusters are deposited predominantly on the exterior walls of the nanotubes. TGA analysis was used to obtain the Cr content and carbon to chromium ratio in the Cr-complexed SWNTs. It is suggested that the carbon nanotube benzenoid structure templates the condensation of chromium atoms and facilitates the loss of carbon monoxide leading to well defined metal clusters.

Solution-phase synthesis of chromium-functionalized single-walled carbon nanotubes

KAUST Repository

Kalinina, Irina V.

2015-03-01

The solution phase reactions of single-walled carbon nanotubes (SWNTs) with Cr(CO)6 and benzene-Cr(CO)3 can lead to the formation of small chromium clusters. The cluster size can be varied from less than 1 nm to about 4 nm by increasing the reaction time. TEM images suggest that the clusters are deposited predominantly on the exterior walls of the nanotubes. TGA analysis was used to obtain the Cr content and carbon to chromium ratio in the Cr-complexed SWNTs. It is suggested that the carbon nanotube benzenoid structure templates the condensation of chromium atoms and facilitates the loss of carbon monoxide leading to well defined metal clusters.

The complex of measures on inclusion of small businesses in innovation clusters

Directory of Open Access Journals (Sweden)

A. V. Kupchinsky

2016-01-01

Full Text Available Modern practice of managing and its display in scientific publications demonstrate that development of world economy with all evidence proves the major role and the importance of sector of small business structures in national economy. In the modern world the national economy in many respects began to be determined by the balanced and sustainable development of the small business structures recognized now as conductors and creators of new opening and technologies, moreover, as the strategic instrument of the structural transformations of a modern economic system of the country often directed to high-quality increase in efficiency of reproduction process of regional economy. Now in Russia the level of development of an innovative entrepreneurship is very low. It is possible to state lack of properly created institutional environment for development of a small entrepreneurship in the innovative sphere. Clasterisation represents process of consolidation of a number of the organizations of various industries for increase in competitiveness, implementation of innovations, effective development and receipt of other benefits. According to separation of economy on real and virtual, the possibility of creation of both real, and virtual clusters increases. Creation and development of regional clusters will help to create the necessary level of activity of small business structures in innovative activities that will favorably affect increase in competitiveness of both regional, and national economy. The package of measures including measures for involvement of small business structures in clusters is developed for development of a cluster initiative and increase in innovative development of the region. Application of this program will allow to reach synergy effect at the expense of high degree of concentration and cooperation of small business structures and increase in effectiveness of their activities.

Preparation and electrical-property characterization of poly(vinyl chloride)-derived carbon nanosheet by ion beam irradiation-induced carbon clustering and carbonization

Science.gov (United States)

Jung, Chan-Hee; Sohn, Joon-Yong; Kim, Hyo-Sub; Hwang, In-Tae; Lee, Hong-Joon; Shin, Junhwa; Choi, Jae-Hak

2018-05-01

In this work, we demonstrated that carbon nanosheet (CNS) can easily be produced by a room-temperature, solid-state proton irradiation-induced clustering of poly(vinyl chloride) (PVC) films followed by carbonization. The results of the optical, chemical, and structural analyses revealed that oxidized and sp2-hybridized carbon clusters were effectively created in the PVC thin film by combined dehydrochlorination and inter-coupling reactions during proton irradiation. This was further converted to pseudo-hexagonally-structured nano-crystalline CNS with 2-D symmetry and metallic transporting character by high-temperature treatment. As a result, the CNS exhibited a very high electrical conductivity (587 S/cm) without a significant change in their thickness, a low surface roughness (0.36 nm), and a high work function (5.11 eV). These findings demonstrate that the radiation-based approach opens new avenues for the design and development of 2-D CNS as a graphene allotrope for the application of electronic devices, including field-effect transistors, electric heating devices, biosensors, supercapacitors, and fuel cells.

Gas phase reactivity of thermal metal clusters

Science.gov (United States)

Castleman, A. W., Jr.; Harms, A. C.; Leuchtner, R. E.

1991-03-01

Reaction kinetics of metal cluster ions under well defined thermal conditions were studied using a flow tube reactor in combination with laser vaporization. Aluminum anions and cations were reacted with oxygen, and several species which are predicted jellium shell closings, were found to have special stability. Metal alloy cluster anions comprised of Al, V and Nb were also seen to react with oxygen. Alloy clusters with an even number of electrons reacted more slowly than odd electron species, and certain clusters appeared to be exceptionally unreactive. Copper cation clusters were observed to associate with carbon monoxide with reactivities that approach bulk behavior at surprisingly small cluster size. These reactions demonstrate how the rate of reaction changes with cluster size.

Electrochemical impedance spectroscopy on nanostructured carbon electrodes grown by supersonic cluster beam deposition

International Nuclear Information System (INIS)

Bettini, Luca Giacomo; Bardizza, Giorgio; Podestà, Alessandro; Milani, Paolo; Piseri, Paolo

2013-01-01

Nanostructured porous films of carbon with density of about 0.5 g/cm 3 and 200 nm thickness were deposited at room temperature by supersonic cluster beam deposition (SCBD) from carbon clusters formed in the gas phase. Carbon film surface topography, determined by atomic force microscopy, reveals a surface roughness of 16 nm and a granular morphology arising from the low kinetic energy ballistic deposition regime. The material is characterized by a highly disordered carbon structure with predominant sp2 hybridization as evidenced by Raman spectroscopy. The interface properties of nanostructured carbon electrodes were investigated by cyclic voltammetry and electrochemical impedance spectroscopy employing KOH 1 M solution as aqueous electrolyte. An increase of the double layer capacitance is observed when the electrodes are heat treated in air or when a nanostructured nickel layer deposited by SCBD on top of a sputter deposited film of the same metal is employed as a current collector instead of a plain metallic film. This enhancement is consistent with an improved charge injection in the active material and is ascribed to the modification of the electrical contact at the interface between the carbon and the metal current collector. Specific capacitance values up to 120 F/g have been measured for the electrodes with nanostructured metal/carbon interface.

Electrochemical impedance spectroscopy on nanostructured carbon electrodes grown by supersonic cluster beam deposition

Energy Technology Data Exchange (ETDEWEB)

Bettini, Luca Giacomo; Bardizza, Giorgio; Podesta, Alessandro; Milani, Paolo; Piseri, Paolo, E-mail: piseri@mi.infn.it [Universita degli Studi di Milano, Dipartimento di Fisica and CIMaINa (Italy)

2013-02-15

Nanostructured porous films of carbon with density of about 0.5 g/cm{sup 3} and 200 nm thickness were deposited at room temperature by supersonic cluster beam deposition (SCBD) from carbon clusters formed in the gas phase. Carbon film surface topography, determined by atomic force microscopy, reveals a surface roughness of 16 nm and a granular morphology arising from the low kinetic energy ballistic deposition regime. The material is characterized by a highly disordered carbon structure with predominant sp2 hybridization as evidenced by Raman spectroscopy. The interface properties of nanostructured carbon electrodes were investigated by cyclic voltammetry and electrochemical impedance spectroscopy employing KOH 1 M solution as aqueous electrolyte. An increase of the double layer capacitance is observed when the electrodes are heat treated in air or when a nanostructured nickel layer deposited by SCBD on top of a sputter deposited film of the same metal is employed as a current collector instead of a plain metallic film. This enhancement is consistent with an improved charge injection in the active material and is ascribed to the modification of the electrical contact at the interface between the carbon and the metal current collector. Specific capacitance values up to 120 F/g have been measured for the electrodes with nanostructured metal/carbon interface.

Electrochemical impedance spectroscopy on nanostructured carbon electrodes grown by supersonic cluster beam deposition

Science.gov (United States)

Bettini, Luca Giacomo; Bardizza, Giorgio; Podestà, Alessandro; Milani, Paolo; Piseri, Paolo

2013-02-01

Nanostructured porous films of carbon with density of about 0.5 g/cm3 and 200 nm thickness were deposited at room temperature by supersonic cluster beam deposition (SCBD) from carbon clusters formed in the gas phase. Carbon film surface topography, determined by atomic force microscopy, reveals a surface roughness of 16 nm and a granular morphology arising from the low kinetic energy ballistic deposition regime. The material is characterized by a highly disordered carbon structure with predominant sp2 hybridization as evidenced by Raman spectroscopy. The interface properties of nanostructured carbon electrodes were investigated by cyclic voltammetry and electrochemical impedance spectroscopy employing KOH 1 M solution as aqueous electrolyte. An increase of the double layer capacitance is observed when the electrodes are heat treated in air or when a nanostructured nickel layer deposited by SCBD on top of a sputter deposited film of the same metal is employed as a current collector instead of a plain metallic film. This enhancement is consistent with an improved charge injection in the active material and is ascribed to the modification of the electrical contact at the interface between the carbon and the metal current collector. Specific capacitance values up to 120 F/g have been measured for the electrodes with nanostructured metal/carbon interface.

Effect of low-oxygen-concentration layer on iron gettering capability of carbon-cluster ion-implanted Si wafer for CMOS image sensors

Science.gov (United States)

Onaka-Masada, Ayumi; Nakai, Toshiro; Okuyama, Ryosuke; Okuda, Hidehiko; Kadono, Takeshi; Hirose, Ryo; Koga, Yoshihiro; Kurita, Kazunari; Sueoka, Koji

2018-02-01

The effect of oxygen (O) concentration on the Fe gettering capability in a carbon-cluster (C3H5) ion-implanted region was investigated by comparing a Czochralski (CZ)-grown silicon substrate and an epitaxial growth layer. A high Fe gettering efficiency in a carbon-cluster ion-implanted epitaxial growth layer, which has a low oxygen region, was observed by deep-level transient spectroscopy (DLTS) and secondary ion mass spectroscopy (SIMS). It was demonstrated that the amount of gettered Fe in the epitaxial growth layer is approximately two times higher than that in the CZ-grown silicon substrate. Furthermore, by measuring the cathodeluminescence, the number of intrinsic point defects induced by carbon-cluster ion implantation was found to differ between the CZ-grown silicon substrate and the epitaxial growth layer. It is suggested that Fe gettering by carbon-cluster ion implantation comes through point defect clusters, and that O in the carbon-cluster ion-implanted region affects the formation of gettering sinks for Fe.

Unbiased structural search of small copper clusters within DFT

Energy Technology Data Exchange (ETDEWEB)

Cogollo-Olivo, Beatriz H., E-mail: bcogolloo@unicartagena.edu.co [Maestría en Ciencias Físicas, Universidad de Cartagena, 130001 Cartagena de Indias, Bolívar (Colombia); Seriani, Nicola, E-mail: nseriani@ictp.it [Condensed Matter and Statistical Physics Section, The Abdus Salam ICTP, Strada Costiera 11, 34151 Trieste (Italy); Montoya, Javier A., E-mail: jmontoyam@unicartagena.edu.co [Instituto de Matemáticas Aplicadas, Universidad de Cartagena, 130001 Cartagena de Indias, Bolívar (Colombia); Associates Program, The Abdus Salam ICTP, Strada Costiera 11, 34151 Trieste (Italy)

2015-11-05

Highlights: • We have been able to identify novel metastable structures for small Cu clusters. • We have shown that a linear structure reported for Cu{sub 3} is actually a local maximum. • Some of the structures reported in literature are actually unstable within DFT. • Some of the isomer structures found shows the limits of educated guesses. - Abstract: The atomic structure of small Cu clusters with 3–6 atoms has been investigated by density functional theory and random search algorithm. New metastable structures have been found that lie merely tens of meV/atom above the corresponding ground state, and could therefore be present at thermodynamic equilibrium at room temperature or slightly above. Moreover, we show that the previously proposed linear configuration for Cu{sub 3} is in fact a local maximum of the energy. Finally, we argue that the random search algorithm also provides qualitative information about the attraction basin of each structure in the energy landscape.

Unbiased structural search of small copper clusters within DFT

International Nuclear Information System (INIS)

Cogollo-Olivo, Beatriz H.; Seriani, Nicola; Montoya, Javier A.

2015-01-01

Highlights: • We have been able to identify novel metastable structures for small Cu clusters. • We have shown that a linear structure reported for Cu_3 is actually a local maximum. • Some of the structures reported in literature are actually unstable within DFT. • Some of the isomer structures found shows the limits of educated guesses. - Abstract: The atomic structure of small Cu clusters with 3–6 atoms has been investigated by density functional theory and random search algorithm. New metastable structures have been found that lie merely tens of meV/atom above the corresponding ground state, and could therefore be present at thermodynamic equilibrium at room temperature or slightly above. Moreover, we show that the previously proposed linear configuration for Cu_3 is in fact a local maximum of the energy. Finally, we argue that the random search algorithm also provides qualitative information about the attraction basin of each structure in the energy landscape.

Small traveling clusters in attractive and repulsive Hamiltonian mean-field models.

Science.gov (United States)

Barré, Julien; Yamaguchi, Yoshiyuki Y

2009-03-01

Long-lasting small traveling clusters are studied in the Hamiltonian mean-field model by comparing between attractive and repulsive interactions. Nonlinear Landau damping theory predicts that a Gaussian momentum distribution on a spatially homogeneous background permits the existence of traveling clusters in the repulsive case, as in plasma systems, but not in the attractive case. Nevertheless, extending the analysis to a two-parameter family of momentum distributions of Fermi-Dirac type, we theoretically predict the existence of traveling clusters in the attractive case; these findings are confirmed by direct N -body numerical simulations. The parameter region with the traveling clusters is much reduced in the attractive case with respect to the repulsive case.

Vacuum-ultraviolet (VUV) photoionization of small methanol and methanol-water clusters

International Nuclear Information System (INIS)

Ahmed, Musahid; Ahmed, Musahid; Wilson, Kevin R.; Belau, Leonid; Kostko, Oleg

2008-01-01

In this work we report on the vacuum-ultraviolet (VUV) photoionization of small methanol and methanol-water clusters. Clusters of methanol with water are generated via co-expansion of the gas phase constituents in a continuous supersonic jet expansion of methanol and water seeded in Ar. The resulting clusters are investigated by single photon ionization with tunable vacuum ultraviolet synchrotron radiation and mass analyzed using reflectron mass spectrometry. Protonated methanol clusters of the form (CH3OH)nH + (n=1-12) dominate the mass spectrum below the ionization energy of the methanol monomer. With an increase in water concentration, small amounts of mixed clusters of the form (CH3OH)n(H2O)H + (n=2-11) are detected. The only unprotonated species observed in this work are the methanol monomer and dimer. Appearance energies are obtained from the photoionization efficiency (PIE) curves for CH3OH +, (CH 3OH)2 +, (CH3OH)nH + (n=1-9), and (CH 3OH)n(H2O)H + (n=2-9 ) as a function of photon energy. With an increase in the water content in the molecular beam, there is an enhancement of photoionization intensity for methanol dimer and protonated methanol monomer at threshold. These results are compared and contrasted to previous experimental observations

Theoretical studies on the catalytic oxidation of carbon monoxide on nickel clusters

Energy Technology Data Exchange (ETDEWEB)

Srivastava, A.K.; Kojima, I.; Miyazaki, E.

1986-01-01

Complete neglect of differential overlap (CNDO) molecular orbital calculations using the method of Anno and Sakai for the evaluation of the valence orbital ionization potential (VOIP) were performed with the aim of studying the oxidation of carbon monoxide on nickel clusters. A cluster surface was assumed to be preadsorbed with oxygen and the variation of various bond energies with the approach of a carbon monoxide molecule was studied for different models. Various possibilities for the reaction path are discussed in the light of the theoretical findings and it is suggested that at a low coverage of oxygen the reaction may follow a Langmuir-Hinshelwood path, whereas at a high coverage, an Eley-Rideal path might be more probable. 55 references, 13 figures.

Performance of small cluster surveys and the clustered LQAS design to estimate local-level vaccination coverage in Mali.

Science.gov (United States)

Minetti, Andrea; Riera-Montes, Margarita; Nackers, Fabienne; Roederer, Thomas; Koudika, Marie Hortense; Sekkenes, Johanne; Taconet, Aurore; Fermon, Florence; Touré, Albouhary; Grais, Rebecca F; Checchi, Francesco

2012-10-12

Estimation of vaccination coverage at the local level is essential to identify communities that may require additional support. Cluster surveys can be used in resource-poor settings, when population figures are inaccurate. To be feasible, cluster samples need to be small, without losing robustness of results. The clustered LQAS (CLQAS) approach has been proposed as an alternative, as smaller sample sizes are required. We explored (i) the efficiency of cluster surveys of decreasing sample size through bootstrapping analysis and (ii) the performance of CLQAS under three alternative sampling plans to classify local VC, using data from a survey carried out in Mali after mass vaccination against meningococcal meningitis group A. VC estimates provided by a 10 × 15 cluster survey design were reasonably robust. We used them to classify health areas in three categories and guide mop-up activities: i) health areas not requiring supplemental activities; ii) health areas requiring additional vaccination; iii) health areas requiring further evaluation. As sample size decreased (from 10 × 15 to 10 × 3), standard error of VC and ICC estimates were increasingly unstable. Results of CLQAS simulations were not accurate for most health areas, with an overall risk of misclassification greater than 0.25 in one health area out of three. It was greater than 0.50 in one health area out of two under two of the three sampling plans. Small sample cluster surveys (10 × 15) are acceptably robust for classification of VC at local level. We do not recommend the CLQAS method as currently formulated for evaluating vaccination programmes.

Gas phase reactivity of thermal metal clusters

International Nuclear Information System (INIS)

Castleman, A.W. Jr.; Harms, A.C.; Leuchtner, R.E.

1991-01-01

Reaction kinetics of metal cluster ions under well defined thermal conditions were studied using a flow tube reactor in combination with laser vaporization. Aluminum anions and cations were reacted with oxygen, and several species which are predicted jellium shell closings, were found to have special stability. Metal alloy cluster anions comprised of Al, V and Nb were also seen to react with oxygen. Alloy clusters with an even number of electrons reacted more slowly than odd electron species, and certain clusters appeared to be exceptionally unreactive. Copper cation clusters were observed to associate with carbon monoxide with reactivities that approach bulk behavior at surprisingly small cluster size. These reactions demonstrate how the rate of reaction changes with cluster size. (orig.)

Reprint of: Negative carbon cluster ion beams: New evidence for the special nature of C60

Science.gov (United States)

Liu, Y.; O'brien, S. C.; Zhang, Q.; Heath, J. R.; Tittel, F. K.; Curl, R. F.; Kroto, H. W.; Smalley, R. E.

2013-12-01

Cold carbon cluster negative ions are formed by supersonic expansion of a plasma created at the nozzle of a supersonic cluster beam source by an excimer laser pulse. The observed distribution of mass peaks for the Cn- ions for n > 40 demonstrates that the evidence previously given for the special stability of neutral C60 and the existence of spheroidal carbon shells cannot be an artifact of the ionization conditions.

Guided basin-hopping search of small boron clusters with density functional theory

Energy Technology Data Exchange (ETDEWEB)

Ng, Wei Chun; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melacca Campus, 75450 Melaka (Malaysia)

2015-04-24

The search for the ground state structures of Boron clusters has been a difficult computational task due to the unique metalloid nature of Boron atom. Previous research works had overcome the problem in the search of the Boron ground-state structures by adding symmetry constraints prior to the process of locating the local minima in the potential energy surface (PES) of the Boron clusters. In this work, we shown that, with the deployment of a novel computational approach that incorporates density functional theory (DFT) into a guided global optimization search algorithm based on basin-hopping, it is possible to directly locate the local minima of small Boron clusters in the PES at the DFT level. The ground-state structures search algorithm as proposed in this work is initiated randomly and needs not a priori symmetry constraint artificially imposed throughout the search process. Small sized Boron clusters so obtained compare well to the results obtained by similar calculations in the literature. The electronic properties of each structures obtained are calculated within the DFT framework.

Guided basin-hopping search of small boron clusters with density functional theory

International Nuclear Information System (INIS)

Ng, Wei Chun; Yoon, Tiem Leong; Lim, Thong Leng

2015-01-01

The search for the ground state structures of Boron clusters has been a difficult computational task due to the unique metalloid nature of Boron atom. Previous research works had overcome the problem in the search of the Boron ground-state structures by adding symmetry constraints prior to the process of locating the local minima in the potential energy surface (PES) of the Boron clusters. In this work, we shown that, with the deployment of a novel computational approach that incorporates density functional theory (DFT) into a guided global optimization search algorithm based on basin-hopping, it is possible to directly locate the local minima of small Boron clusters in the PES at the DFT level. The ground-state structures search algorithm as proposed in this work is initiated randomly and needs not a priori symmetry constraint artificially imposed throughout the search process. Small sized Boron clusters so obtained compare well to the results obtained by similar calculations in the literature. The electronic properties of each structures obtained are calculated within the DFT framework

On the thermodynamics of the liquid-solid transition in a small cluster

International Nuclear Information System (INIS)

Zhukov, Alexander V.; Kraynyukova, Anastasiya S.; Cao Jianshu

2007-01-01

Physics of phase transformations in finite systems has a long history, but there are many unresolved issues. Although there is a satisfactory qualitative picture of the phase transformations within an isolated small cluster, the experimentally observed dependence of the melting temperature on the cluster size contradicts the prediction of classical results. No clear physical picture of such a transformation exists for a condensed cluster in contact with gaseous environment. We propose a thermodynamic theory, which generalize previous results to the case of cluster with fluctuating number of constituent particles (open cluster). In this case, phase transition occurs because of size change during the nucleation/evaporation process. This allows us to explain the underlying physics of recent simulations and experiments. Although we used the grand canonical approach, our main results can be applied to isolated clusters. Particularly, we give simple arguments to explain the deviations of the cluster melting temperature dependence on cluster size from classical results

Carbon/hydrogen clusters [CnHx+] formation from laser irradiation of coronene

International Nuclear Information System (INIS)

Betancourt, F; Alvarez, I; Guerrero, A; Cisneros, C; Poveda, J C

2015-01-01

This article presents the photo induced dehydrogenation of a cooled molecular jet of coronene, exposed to 266 nm laser radiation. Using unfocused laser radiation of 1064 nm, synchronously coupled with the ionization laser pulses, a system recently developed. Molecular beams were produced by laser desorption of coronene. Analysis of the photoproducts made by time-of flight mass spectrometer showed that a wide variety of ionic species were formed; more than 300 different species were observed. The results showed carbon clusters C + n with n up to 24 as well as carbon/hydrogen clusters C + n H + x with masses higher than 300 m/z. The effect on the laser irradiance on the formation of different ions, in the rage from 10 9 W/cm2 to 10 10 W/cm2, is discussed as it is reflected on the evolution from the big ions to the smaller ones. (paper)

Performance of small cluster surveys and the clustered LQAS design to estimate local-level vaccination coverage in Mali

Directory of Open Access Journals (Sweden)

Minetti Andrea

2012-10-01

Full Text Available Abstract Background Estimation of vaccination coverage at the local level is essential to identify communities that may require additional support. Cluster surveys can be used in resource-poor settings, when population figures are inaccurate. To be feasible, cluster samples need to be small, without losing robustness of results. The clustered LQAS (CLQAS approach has been proposed as an alternative, as smaller sample sizes are required. Methods We explored (i the efficiency of cluster surveys of decreasing sample size through bootstrapping analysis and (ii the performance of CLQAS under three alternative sampling plans to classify local VC, using data from a survey carried out in Mali after mass vaccination against meningococcal meningitis group A. Results VC estimates provided by a 10 × 15 cluster survey design were reasonably robust. We used them to classify health areas in three categories and guide mop-up activities: i health areas not requiring supplemental activities; ii health areas requiring additional vaccination; iii health areas requiring further evaluation. As sample size decreased (from 10 × 15 to 10 × 3, standard error of VC and ICC estimates were increasingly unstable. Results of CLQAS simulations were not accurate for most health areas, with an overall risk of misclassification greater than 0.25 in one health area out of three. It was greater than 0.50 in one health area out of two under two of the three sampling plans. Conclusions Small sample cluster surveys (10 × 15 are acceptably robust for classification of VC at local level. We do not recommend the CLQAS method as currently formulated for evaluating vaccination programmes.

First principles studies of the electronic properties and catalytic activity of single-walled carbon nanotube doped with Pt clusters and chains

International Nuclear Information System (INIS)

Hayes, Kayla E.; Lee, Hee-Seung

2012-01-01

Highlights: ► Electronic and magnetic properties of (5, 5)-SWNT doped with Pt clusters and chains. ► Pt-doping can change metallic (5, 5)-SWNT to semiconducting CNT. ► Oxygen adsorption on Pt-doped (5, 5)-SWNT is barrierless process. ► Pt-doping reduces the activation barrier of oxygen dissociation reaction. ► Adsorbed oxygen has 2 O 2 - – character. - Abstract: We report the results of density functional theory calculations on the electronic structures, geometrical parameters, and magnetic properties of a wide variety of Pt clusters/chains adsorbed on metallic (5,5) single-walled carbon nanotube (SWNT). It was found that the electronic band structures of Pt/CNT systems are very sensitive to the small changes in the geometries of Pt clusters and chains. In some cases, metallic (5, 5)-SWNT becomes a small-gap semiconducting nanotube with adsorbed Pt clusters and chains. We also investigated the dissociation of molecular oxygen on the (5, 5)-SWNT doped with a single Pt atom via the nudged elastic band (NEB) method. The NEB results showed that the activation barrier is lowered even with a single Pt atom compared to that of pristine SWNT. It was found that the electronic structure of molecular oxygen adsorbed on Pt-doped CNT resembles that of 2 O 2 - , which should facilitate the dissociation process.

Focus-based filtering + clustering technique for power-law networks with small world phenomenon

Science.gov (United States)

Boutin, François; Thièvre, Jérôme; Hascoët, Mountaz

2006-01-01

Realistic interaction networks usually present two main properties: a power-law degree distribution and a small world behavior. Few nodes are linked to many nodes and adjacent nodes are likely to share common neighbors. Moreover, graph structure usually presents a dense core that is difficult to explore with classical filtering and clustering techniques. In this paper, we propose a new filtering technique accounting for a user-focus. This technique extracts a tree-like graph with also power-law degree distribution and small world behavior. Resulting structure is easily drawn with classical force-directed drawing algorithms. It is also quickly clustered and displayed into a multi-level silhouette tree (MuSi-Tree) from any user-focus. We built a new graph filtering + clustering + drawing API and report a case study.

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.

Clustering Methods with Qualitative Data: a Mixed-Methods Approach for Prevention Research with Small Samples.

Science.gov (United States)

Henry, David; Dymnicki, Allison B; Mohatt, Nathaniel; Allen, James; Kelly, James G

2015-10-01

Qualitative methods potentially add depth to prevention research but can produce large amounts of complex data even with small samples. Studies conducted with culturally distinct samples often produce voluminous qualitative data but may lack sufficient sample sizes for sophisticated quantitative analysis. Currently lacking in mixed-methods research are methods allowing for more fully integrating qualitative and quantitative analysis techniques. Cluster analysis can be applied to coded qualitative data to clarify the findings of prevention studies by aiding efforts to reveal such things as the motives of participants for their actions and the reasons behind counterintuitive findings. By clustering groups of participants with similar profiles of codes in a quantitative analysis, cluster analysis can serve as a key component in mixed-methods research. This article reports two studies. In the first study, we conduct simulations to test the accuracy of cluster assignment using three different clustering methods with binary data as produced when coding qualitative interviews. Results indicated that hierarchical clustering, K-means clustering, and latent class analysis produced similar levels of accuracy with binary data and that the accuracy of these methods did not decrease with samples as small as 50. Whereas the first study explores the feasibility of using common clustering methods with binary data, the second study provides a "real-world" example using data from a qualitative study of community leadership connected with a drug abuse prevention project. We discuss the implications of this approach for conducting prevention research, especially with small samples and culturally distinct communities.

Clustering Methods with Qualitative Data: A Mixed Methods Approach for Prevention Research with Small Samples

Science.gov (United States)

Henry, David; Dymnicki, Allison B.; Mohatt, Nathaniel; Allen, James; Kelly, James G.

2016-01-01

Qualitative methods potentially add depth to prevention research, but can produce large amounts of complex data even with small samples. Studies conducted with culturally distinct samples often produce voluminous qualitative data, but may lack sufficient sample sizes for sophisticated quantitative analysis. Currently lacking in mixed methods research are methods allowing for more fully integrating qualitative and quantitative analysis techniques. Cluster analysis can be applied to coded qualitative data to clarify the findings of prevention studies by aiding efforts to reveal such things as the motives of participants for their actions and the reasons behind counterintuitive findings. By clustering groups of participants with similar profiles of codes in a quantitative analysis, cluster analysis can serve as a key component in mixed methods research. This article reports two studies. In the first study, we conduct simulations to test the accuracy of cluster assignment using three different clustering methods with binary data as produced when coding qualitative interviews. Results indicated that hierarchical clustering, K-Means clustering, and latent class analysis produced similar levels of accuracy with binary data, and that the accuracy of these methods did not decrease with samples as small as 50. Whereas the first study explores the feasibility of using common clustering methods with binary data, the second study provides a “real-world” example using data from a qualitative study of community leadership connected with a drug abuse prevention project. We discuss the implications of this approach for conducting prevention research, especially with small samples and culturally distinct communities. PMID:25946969

Formation of transition metal cluster adducts on the surface of single-walled carbon nanotubes: HRTEM studies

KAUST Repository

Kalinina, Irina V.; Bekyarova, Elena B.; Wang, Qingxiao; Al-Hadeethi, Yas Fadel; Zhang, Xixiang; Al-Agel, Faisel; Al-Marzouki, Fahad M.; Yaghmour, Saud Jamil; Haddon, Robert C.

2014-01-01

We report the formation of chromium clusters on the outer walls of single-walled carbon nanotubes (SWNTs). The clusters were obtained by reacting purified SWNTs with chromium hexacarbonyl in dibutyl ether at 100°C. The functionalized SWNTs were

The role of carbon solubility in Fe-C nano-clusters on the growth of small single-walled carbon nanotubes

Science.gov (United States)

Curtarolo, Stefano; Awasthy, Neha; Setyawan, Wahyu; Mora, Elena; Tokune, Toshio; Bolton, Kim; Harutyunyan, Avetik

2008-03-01

Various diameters of alumina-supported Fe catalysts are used to grow single-walled carbon nanotubes (SWCNTs) with chemical vapor decomposition. We find that the reduction of the catalyst size requires an increase of the minimum temperature necessary for the growth. We address this phenomenon in terms of solubility of C in Fe nanoclusters and, by using first principles calculations, we devise a simple model to predict the behavior of the phases competing for stability in Fe-C nanoclusters at low temperature. We show that, as a function particles size, there are three scenarios compatible with steady state-, limited- and no-growth of SWCNTs, corresponding to unaffected, reduced and no solubility of C in the particles. The result raises previously unknown concerns about the growth feasibility of small and very-long SWCNTs within the current Fe CVD technology, and suggests new strategies in the search of better catalysts. Research supported by Honda R.I. and NSF.

Thermodynamic modeling of the formation and stability of small tin clusters and their ions

International Nuclear Information System (INIS)

Kodlaa, A.; Suliman, A.

2005-01-01

Based on the results of previous quantum-chemical study of electronic structure properties for neutral and single positively and negatively charged thin clusters in the size range of N 2-17 atoms, and on the thermodynamic laws, we have studied the thermodynamic properties of tin clusters and their ions. The characteristic amounts (cohesive enthalpy, formation enthalpy, fragmentation enthalpy, entropy and free enthalpy) for the formation and stability of these clusters at different temperatures were calculated. From the results, which are presented and discussed in this work, one can observe the following: The tin clusters Sn N (N=2-17) and their cations Sn + N and anions Sn - N are formed in the gas phase, and this agrees with experimental results. The clusters Sn 3 and Sn 1 0 are the most stable clusters of all. Here we also, find a correspondence with the results of the experimental studies. Our results go beyond that since we have found Sn 1 5 is also specially stable. By this thermodynamic study we could evaluate approximately the formation and stability of small neutral, single positively and negatively charged tin clusters. It has also allowed us to study the effects of the temperature on the formation and stability of these clusters. The importance of such study is not only what mentioned above, but it is also the first thermodynamic study for modeling the formation and stability of small tin clusters. (author)

On the mechanism of water cluster-ion formation in carbon dioxide

International Nuclear Information System (INIS)

Warneck, P.; Rakshit, A.B.

1981-01-01

A drift chamber mass spectrometer has been used to study the formation of water cluster-ions in carbon dioxide containing traces of water vapour. The dominant reaction sequences were identified up to the fourth generation of daughter ions starting with CO 2 + . The subsequent reaction mechanism remains uncertain and several possibilities are discussed. The final ions are H 3 O + H 2 O and H 3 O + (H 2 O) 2 . The significance of the reaction schemes to the radiation chemistry of carbon dioxide is pointed out. (orig.)

Large carbon cluster thin film gauges for measuring aerodynamic heat transfer rates in hypersonic shock tunnels

International Nuclear Information System (INIS)

Srinath, S; Reddy, K P J

2015-01-01

Different types of Large Carbon Cluster (LCC) layers are synthesized by a single-step pyrolysis technique at various ratios of precursor mixture. The aim is to develop a fast responsive and stable thermal gauge based on a LCC layer which has relatively good electrical conduction in order to use it in the hypersonic flow field. The thermoelectric property of the LCC layer has been studied. It is found that these carbon clusters are sensitive to temperature changes. Therefore suitable thermal gauges were developed for blunt cone bodies and were tested in hypersonic shock tunnels at a flow Mach number of 6.8 to measure aerodynamic heating. The LCC layer of this thermal gauge encounters high shear forces and a hostile environment for test duration in the range of a millisecond. The results are favorable to use large carbon clusters as a better sensor than a conventional platinum thin film gauge in view of fast responsiveness and stability. (paper)

Metal cluster cation reactions: Carbon monoxide association to Cu + n ions

Science.gov (United States)

Leuchtner, R. E.; Harms, A. C.; Castleman, A. W., Jr.

1990-06-01

Copper cluster cations (Cu+n,n=1-14) were produced in a laser vaporization/flow tube apparatus and equilibrated to room temperature. The association rate constants of carbon monoxide onto these ions were measured; low-pressure, termolecular behavior was observed for the smaller species while for clusters greater than Cu+7, the longer lifetimes due to the increased number of degrees of freedom leads to pressure independence (>0.3 Torr) of the effective bimolecular rates. Unimolecular decay theory (RRKM) is used to explain the overall trend and when intrinsic surface site reactivity is taken into account, excellent agreement with measured reactivity is obtained.

Modelling clustering of vertically aligned carbon nanotube arrays.

Science.gov (United States)

Schaber, Clemens F; Filippov, Alexander E; Heinlein, Thorsten; Schneider, Jörg J; Gorb, Stanislav N

2015-08-06

Previous research demonstrated that arrays of vertically aligned carbon nanotubes (VACNTs) exhibit strong frictional properties. Experiments indicated a strong decrease of the friction coefficient from the first to the second sliding cycle in repetitive measurements on the same VACNT spot, but stable values in consecutive cycles. VACNTs form clusters under shear applied during friction tests, and self-organization stabilizes the mechanical properties of the arrays. With increasing load in the range between 300 µN and 4 mN applied normally to the array surface during friction tests the size of the clusters increases, while the coefficient of friction decreases. To better understand the experimentally obtained results, we formulated and numerically studied a minimalistic model, which reproduces the main features of the system with a minimum of adjustable parameters. We calculate the van der Waals forces between the spherical friction probe and bunches of the arrays using the well-known Morse potential function to predict the number of clusters, their size, instantaneous and mean friction forces and the behaviour of the VACNTs during consecutive sliding cycles and at different normal loads. The data obtained by the model calculations coincide very well with the experimental data and can help in adapting VACNT arrays for biomimetic applications.

Structural, electronic and magnetic properties of small bimetallic zirconium–palladium clusters: Ab initio study

International Nuclear Information System (INIS)

Bezi Javan, Masoud

2015-01-01

Highlights: • Electronic and magnetic properties of small Zr n Pd m (n + m ⩽ 5) have been investigated. • Binding energies of the Zr n clusters are significantly higher than Pd n clusters. • Binding energy of the Pd n clusters increase with substituting one or more Zr atom. • HOMO–LUMO gap of the Zr n Pd m clusters increase in comparison with pure states. - Abstract: Structural, electronic and magnetic properties of small bimetallic zirconium–palladium clusters, Zr n Pd m (n + m ⩽ 5), have been investigated using density functional theory with considering generalized gradient approximation and PBE functional. We have determined the ground state conformations of the bimetallic zirconium–palladium clusters by substitution of Zr and Pd atoms in the optimized lowest energy structures of pure zirconium and palladium clusters. Results reveal that binding energies of the pure Zr n clusters are significantly higher than Pd n clusters with the same number of atoms. Also it is found that binding energy of the Zr n and Pd n clusters increase with growth of the number of consisting atoms in the clusters. Results indicate that, for both Zr n and Pd n clusters the binding energy of planar forms is lower than three-dimensional structures. We have also found that the binding energy of the Pd n clusters increase with substituting one or more Zr atoms in these clusters. We have also studied the HOMO–LUMO energy gap and magnetic moment of the pure and combined Zr and Pd clusters. The energy gap analysis of the pure and combined Pd and Zr clusters show that in generally the HOMO–LUMO gap of the bimetallic Zr n Pd m clusters increase in comparison with their corresponding pure clusters with the same number of atoms. According to the spin polarization DFT calculations all of the Zr n Pd m (n + m ⩽ 5) have net magnetic moments as instance the Zr 2 , Pd 2 and ZrPd clusters show a total magnetic moment value of 2 μ B . Some more discussions around charge population

Spectroscopic determination of fundamental parameters of small angular diameter galactic open clusters

Science.gov (United States)

Ahumada, A. V.; Claria, J. J.; Bica, E.; Parisi, M. C.; Torres, M. C.; Pavani, D. B.

We present integrated spectra obtained at CASLEO (Argentina) for 9 galactic open clusters of small angular diameter. Two of them (BH 55 and Rup 159) have not been the target of previous research. The flux-calibrated spectra cover the spectral range approx. 3600-6900 A. Using the equivalent widths (EWs) of the Balmer lines and comparing the cluster spectra with template spectra, we determined E(B-V) colour excesses and ages for the present cluster sample. The parameters obtained for 6 of the clusters show good agreement with previous determinations based mainly on photometric methods. This is not the case, however, for BH 90, a scarcely reddened cluster, for which Moffat and Vogt (1975, Astron. and Astroph. SS, 20, 125) derived E(B-V) = 0.51. We explain and justify the strong discrepancy found for this object. According to the present analysis, 3 clusters are very young (Bo 14, Tr 15 and Tr 27), 2 are moderately young (NGC 6268 and BH 205), 3 are Hyades-like clusters (Rup 164, BH 90 and BH 55) and only one is an intermediate-age cluster (Rup 159).

Age determination of 15 old to intermediate-age small Magellanic cloud star clusters

International Nuclear Information System (INIS)

Parisi, M. C.; Clariá, J. J.; Piatti, A. E.; Geisler, D.; Leiton, R.; Carraro, G.; Costa, E.; Grocholski, A. J.; Sarajedini, A.

2014-01-01

We present color-magnitude diagrams in the V and I bands for 15 star clusters in the Small Magellanic Cloud (SMC) based on data taken with the Very Large Telescope (VLT, Chile). We selected these clusters from our previous work, wherein we derived cluster radial velocities and metallicities from calcium II infrared triplet (CaT) spectra also taken with the VLT. We discovered that the ages of six of our clusters have been appreciably underestimated by previous studies, which used comparatively small telescopes, graphically illustrating the need for large apertures to obtain reliable ages of old and intermediate-age SMC star clusters. In particular, three of these clusters, L4, L6, and L110, turn out to be among the oldest SMC clusters known, with ages of 7.9 ± 1.1, 8.7 ± 1.2, and 7.6 ± 1.0 Gyr, respectively, helping to fill a possible 'SMC cluster age gap'. Using the current ages and metallicities from Parisi et al., we analyze the age distribution, age gradient, and age-metallicity relation (AMR) of a sample of SMC clusters measured homogeneously. There is a suggestion of bimodality in the age distribution but it does not show a constant slope for the first 4 Gyr, and we find no evidence for an age gradient. Due to the improved ages of our cluster sample, we find that our AMR is now better represented in the intermediate/old period than we had derived in Parisi et al., where we simply took ages available in the literature. Additionally, clusters younger than ∼4 Gyr now show better agreement with the bursting model of Pagel and Tautvaišienė, but we confirm that this model is not a good representation of the AMR during the intermediate/old period. A more complicated model is needed to explain the SMC chemical evolution in that period.

Electronic structure of metal clusters

International Nuclear Information System (INIS)

Wertheim, G.K.

1989-01-01

Photoemission spectra of valence electrons in metal clusters, together with threshold ionization potential measurements, provide a coherent picture of the development of the electronic structure from the isolated atom to the large metallic cluster. An insulator-metal transition occurs at an intermediate cluster size, which serves to define the boundary between small and large clusters. Although the outer electrons may be delocalized over the entire cluster, a small cluster remains insulating until the density of states near the Fermi level exceeds 1/kT. In large clusters, with increasing cluster size, the band structure approaches that of the bulk metal. However, the bands remain significantly narrowed even in a 1000-atom cluster, giving an indication of the importance of long-range order. The core-electron binding-energy shifts of supported metal clusters depend on changes in the band structure in the initial state, as well as on various final-state effects, including changes in core hole screening and the coulomb energy of the final-state charge. For cluster supported on amorphous carbon, this macroscopic coulomb shift is often dominant, as evidenced by the parallel shifts of the core-electron binding energy and the Fermi edge. Auger data confirm that final-state effects dominate in cluster of Sn and some other metals. Surface atom core-level shifts provide a valuable guide to the contributions of initial-state changes in band structure to cluster core-electron binding energy shifts, especially for Au and Pt. The available data indicate that the shift observed in supported, metallic clusters arise largely from the charge left on the cluster by photoemission. As the metal-insulator transition is approached from above, metallic screening is suppressed and the shift is determined by the local environment. (orig.)

Cysteine 295 indirectly affects Ni coordination of carbon monoxide dehydrogenase-II C-cluster

Energy Technology Data Exchange (ETDEWEB)

Inoue, Takahiro; Takao, Kyosuke; Yoshida, Takashi [Division of Applied Biosciences, Graduate School of Agriculture, Kyoto University, Kyoto 606-8502 (Japan); Wada, Kei [Organization for Promotion of Tenure Track, University of Miyazaki, Miyazaki 889-1692 (Japan); Daifuku, Takashi; Yoneda, Yasuko [Division of Applied Biosciences, Graduate School of Agriculture, Kyoto University, Kyoto 606-8502 (Japan); Fukuyama, Keiichi [Department of Biological Sciences, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043 (Japan); Sako, Yoshihiko, E-mail: sako@kais.kyoto-u.ac.jp [Division of Applied Biosciences, Graduate School of Agriculture, Kyoto University, Kyoto 606-8502 (Japan)

2013-11-08

Highlights: •CODH-II harbors a unique [Ni-Fe-S] cluster. •We substituted the ligand residues of Cys{sup 295} and His{sup 261}. •Dramatic decreases in Ni content upon substitutions were observed. •All substitutions did not affect Fe-S clusters assembly. •CO oxidation activity was decreased by the substitutions. -- Abstract: A unique [Ni–Fe–S] cluster (C-cluster) constitutes the active center of Ni-containing carbon monoxide dehydrogenases (CODHs). His{sup 261}, which coordinates one of the Fe atoms with Cys{sup 295}, is suggested to be the only residue required for Ni coordination in the C-cluster. To evaluate the role of Cys{sup 295}, we constructed CODH-II variants. Ala substitution for the Cys{sup 295} substitution resulted in the decrease of Ni content and didn’t result in major change of Fe content. In addition, the substitution had no effect on the ability to assemble a full complement of [Fe–S] clusters. This strongly suggests Cys{sup 295} indirectly and His{sup 261} together affect Ni-coordination in the C-cluster.

Cysteine 295 indirectly affects Ni coordination of carbon monoxide dehydrogenase-II C-cluster

International Nuclear Information System (INIS)

Inoue, Takahiro; Takao, Kyosuke; Yoshida, Takashi; Wada, Kei; Daifuku, Takashi; Yoneda, Yasuko; Fukuyama, Keiichi; Sako, Yoshihiko

2013-01-01

Highlights: •CODH-II harbors a unique [Ni-Fe-S] cluster. •We substituted the ligand residues of Cys 295 and His 261 . •Dramatic decreases in Ni content upon substitutions were observed. •All substitutions did not affect Fe-S clusters assembly. •CO oxidation activity was decreased by the substitutions. -- Abstract: A unique [Ni–Fe–S] cluster (C-cluster) constitutes the active center of Ni-containing carbon monoxide dehydrogenases (CODHs). His 261 , which coordinates one of the Fe atoms with Cys 295 , is suggested to be the only residue required for Ni coordination in the C-cluster. To evaluate the role of Cys 295 , we constructed CODH-II variants. Ala substitution for the Cys 295 substitution resulted in the decrease of Ni content and didn’t result in major change of Fe content. In addition, the substitution had no effect on the ability to assemble a full complement of [Fe–S] clusters. This strongly suggests Cys 295 indirectly and His 261 together affect Ni-coordination in the C-cluster

Ionization and Coulomb explosion of small uranium oxide clusters

International Nuclear Information System (INIS)

Ross, Matt W; Castleman, A W Jr

2012-01-01

Femtosecond pulses are used to study the strong-field ionization and subsequent Coulomb explosion of small uranium oxide clusters. The resulting high atomic charge states are explored as a function of laser intensity and compared to ionization rates calculated using semi-classical tunneling theory with sequential ionization potential values. The gap in laser intensity between saturation intensity values for the 7s, 6d, and 5f orbitals are identified and quantified. Extreme charge states of oxygen up to O 4+ are observed indicating multiple ionization enhancement processes occurring within the clusters. The peak splittings of the atomic charge states are explored and compared to previous results on transition metal oxide species. Participation of the 5f orbitals in bonding is clearly identified based on the saturation intensity dependence of oxygen to uranium metal.

Magneto-structural properties and magnetic anisotropy of small transition-metal clusters: a first-principles study

International Nuclear Information System (INIS)

Blonski, Piotr; Hafner, Juergen

2011-01-01

Ab initio density-functional calculations including spin-orbit coupling (SOC) have been performed for Ni and Pd clusters with three to six atoms and for 13-atom clusters of Ni, Pd, and Pt, extending earlier calculations for Pt clusters with up to six atoms (2011 J. Chem. Phys. 134 034107). The geometric and magnetic structures have been optimized for different orientations of the magnetization with respect to the crystallographic axes of the cluster. The magnetic anisotropy energies (MAE) and the anisotropies of spin and orbital moments have been determined. Particular attention has been paid to the correlation between the geometric and magnetic structures. The magnetic point group symmetry of the clusters varies with the direction of the magnetization. Even for a 3d metal such as Ni, the change in the magnetic symmetry leads to small geometric distortions of the cluster structure, which are even more pronounced for the 4d metal Pd. For a 5d metal the SOC is strong enough to change the energetic ordering of the structural isomers. SOC leads to a mixing of the spin states corresponding to the low-energy spin isomers identified in the scalar-relativistic calculations. Spin moments are isotropic only for Ni clusters, but anisotropic for Pd and Pt clusters, orbital moments are anisotropic for the clusters of all three elements. The magnetic anisotropy energies have been calculated. The comparison between MAE and orbital anisotropy invalidates a perturbation analysis of magnetic anisotropy for these small clusters.

Galaxy clustering and small-scale CBR anisotropy constraints on galaxy origin scenarios

International Nuclear Information System (INIS)

Lucchin, F.

1986-01-01

The problem of the origin of cosmic structures (galaxies, galaxy clusters,......) represents the crossroads of the modern cosmology: it is correlated both with the theoretical model of the very early universe and with most of the present observational data. In this context, galaxy origin scenarios are reviewed. The cosmological relevance of the observed clustering properties of the universe is outlined. The observational constraints, due to small-scale cosmic background radiation (CBR) anisotropies, on galaxy origin scenarios are discussed. (author)

piRNA analysis framework from small RNA-Seq data by a novel cluster prediction tool - PILFER.

Science.gov (United States)

Ray, Rishav; Pandey, Priyanka

2017-12-19

With the increasing number of studies focusing on PIWI-interacting RNA (piRNAs), it is now pertinent to develop efficient tools dedicated towards piRNA analysis. We have developed a novel cluster prediction tool called PILFER (PIrna cLuster FindER), which can accurately predict piRNA clusters from small RNA sequencing data. PILFER is an open source, easy to use tool, and can be executed even on a personal computer with minimum resources. It uses a sliding-window mechanism by integrating the expression of the reads along with the spatial information to predict the piRNA clusters. We have additionally defined a piRNA analysis pipeline incorporating PILFER to detect and annotate piRNAs and their clusters from raw small RNA sequencing data and implemented it on publicly available data from healthy germline and somatic tissues. We compared PILFER with other existing piRNA cluster prediction tools and found it to be statistically more accurate and superior in many aspects such as the robustness of PILFER clusters is higher and memory efficiency is more. Overall, PILFER provides a fast and accurate solution to piRNA cluster prediction. Copyright © 2017 Elsevier Inc. All rights reserved.

The adsorption of helium atoms on small cationic gold clusters.

Science.gov (United States)

Goulart, Marcelo; Gatchell, Michael; Kranabetter, Lorenz; Kuhn, Martin; Martini, Paul; Gitzl, Norbert; Rainer, Manuel; Postler, Johannes; Scheier, Paul; Ellis, Andrew M

2018-04-04

Adducts formed between small gold cluster cations and helium atoms are reported for the first time. These binary ions, Aun+Hem, were produced by electron ionization of helium nanodroplets doped with neutral gold clusters and were detected using mass spectrometry. For a given value of n, the distribution of ions as a function of the number of added helium atoms, m, has been recorded. Peaks with anomalously high intensities, corresponding to so-called magic number ions, are identified and interpreted in terms of the geometric structures of the underlying Aun+ ions. These features can be accounted for by planar structures for Aun+ ions with n ≤ 7, with the addition of helium having no significant effect on the structures of the underlying gold cluster ions. According to ion mobility studies and some theoretical predictions, a 3-D structure is expected for Au8+. However, the findings for Au8+ in this work are more consistent with a planar structure.

Theoretical studies of zirconium and carbon clusters with molecular dynamics simulations

International Nuclear Information System (INIS)

Zhang, B.

1993-08-01

In this dissertation, we will present a systematic study of structures of fullerenes ranging from C 20 to C 100 by introducing a novel scheme. Using our new scheme, we not only reproduce all known fullerene structures but also successfully predicted several other fullerene structures which were confirmed by experiments. By utilizing the tight-binding molecular-dynamic (TBMD) simulation, we also studied the dynamical behavior of fullerenes: Vibrations, thermal disintegration of individual clusters as well as collisions between fullerenes. If the beauty of carbon fullerene is not enough, people found that carbon can also form tubules and even speculated that they can form three-dimensional graphite-like networks. By extending our fullerene structure searching scheme, we performed a search for the ground-state structure of three dimensional carbon network. We found the most stable structure people ever proposed for simple cubic based networks. From the difference of this new form of carbon and graphite in the electronic and vibrational properties, we propose an experimental probe to identify these novel three-dimensional carbon networks

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.

Ultra-small Ag clusters in zeolite A4: Antibacterial and thermochromic applications

Science.gov (United States)

Horta-Fraijo, P.; Cortez-Valadez, M.; Flores-Lopez, N. S.; Britto Hurtado, R.; Vargas-Ortiz, R. A.; Perez-Rodriguez, A.; Flores-Acosta, M.

2018-03-01

The physical and chemical properties of metal clusters depend on their atomic structure, therefore, it is important to determine the lowest-energy structures of the clusters in order to understand and utilize their properties. In this work, we use the Density Functional Theory (DFT) at the generalized gradient approximation level Becke's three-parameter and the gradient corrected functional of Lee, Yang and Puar (B3LYP) in combination with the basis set LANL2DZ (the effective core potentials and associated double-zeta valence) to determine some of the structural, electronic and vibrational properties of the planar silver clusters (Agn clusters n = 2-24). Additionally, the study reports the experimental synthesis of small silver clusters in synthetic zeolite A4. The synthesis was possible using the ion exchange method with some precursors like silver nitrate (AgNO3) and synthetic zeolite A4. The silver clusters in zeolite powder underwent thermal treatment at 450 °C to release the remaining water or humidity on it. The morphology of the particles was determined by Transmission Electron microscopy. The nanomaterials obtained show thermochromic properties. The structural parameters were correlated theoretically and experimentally.

Optical detection of CO and CO2 temperature dependent desorption from carbon nanotube clusters

International Nuclear Information System (INIS)

Chistiakova, M V; Armani, A M

2014-01-01

The development of new materials relies on high precision methods to quantify adsorption/desorption of gases from surfaces. One commonly used approach is temperature programmed desorption spectroscopy. While this approach is very accurate, it requires complex instrumentation, and it is limited to performing experiments under high vacuum, thus restricting experimental scope. An alternative approach is to integrate the surface of interest directly onto a detector face, creating an active substrate. One surface that has applications in numerous areas is the carbon nanotube (CNT). As such, an active substrate that integrates a CNT surface on a sensor and is able to perform measurements in ambient environments will have significant impact. In the present work, we have developed an active substrate that combines an optical sensor with a CNT cluster substrate. The optical sensor is able to accurately probe the temperature dependent desorption of carbon monoxide and carbon dioxide gases from the CNT cluster surface. This active substrate will enable a wide range of temperature dependent desorption measurements to be performed from a scientifically interesting material system. (paper)

Examining the Efforts of a Small, Open Economy to Reduce Carbon Emissions

DEFF Research Database (Denmark)

Levitt, Clinton J.; Saaby Pedersen, Morten; Sørensen, Anders

2015-01-01

emissions by relatively small, open economies. Although, these economies are small players in international markets, international trade has an important influence on their economies. Investigating the outcome of efforts to curb emissions by these small, open economies provides insights into the situation...... faced by a large set of the world's economies. This paper has three objectives: (1) investigate the outcome of Denmark's efforts to reduce its carbon emissions by characterizing the relationship between Denmark's macroeconomic activity and carbon emissions; (2) determine the carbon content of Danish...... trade and document the important effects that growing trade with China has had on Danish consumption emissions; and (3), investigate the robustness of measures of consumption emissions under varying information requirements. Our analysis of the outcomes of Danish efforts to reduce carbon emissions...

Composition dependent selectivity in the coadsorption of H2O and CO on pure and binary silver-gold clusters

Science.gov (United States)

Fleischer, Irene; Popolan, Denisia M.; Krstić, Marjan; Bonačić-Koutecký, Vlasta; Bernhardt, Thorsten M.

2013-04-01

Small cationic gold clusters exhibit a strong affinity toward carbon monoxide. This prevents the coadsorption of water which would be the first step of a catalytic water gas shift chemistry on these clusters. In a gas phase ion trap experiment with mass selected AgnAum+ it was however possible to demonstrate that the replacement of gold by silver atoms in triatomic cluster ions liberates sites for H2O adsorption. The resulting observed coadsorption effect occurs at a cross-over in the molecular binding energies of carbon monoxide and water to these clusters determined by reaction kinetics measurements and first principles calculations.

Carbon Monoxide Hazards from Small Gasoline Powered Engines

Science.gov (United States)

... DHHS (NIOSH) Publication No. 96-118 (1996) Describes health effects and current standards and guidelines relating to carbon monoxide, as well as recommendations for workers, employers, and manufacturers regarding small gasoline powered engine ...

Formation of transition metal cluster adducts on the surface of single-walled carbon nanotubes: HRTEM studies

KAUST Repository

Kalinina, Irina V.

2014-01-01

We report the formation of chromium clusters on the outer walls of single-walled carbon nanotubes (SWNTs). The clusters were obtained by reacting purified SWNTs with chromium hexacarbonyl in dibutyl ether at 100°C. The functionalized SWNTs were characterized by thermogravimetic analysis, XPS, and high-resolution TEM. The curvature of the SWNTs and the high mobility of the chromium moieties on graphitic surfaces allow the growth of the metal clusters and we propose a mechanism for their formation. © 2014 Taylor and Francis Group, LLC.

Determination of spectral, structural and energetic properties of small lithium clusters, within the density functional theory formalism

International Nuclear Information System (INIS)

Gardet, G.

1995-01-01

A systematic study of small lithium clusters (with size less than 19), within the Density Functional Theory (DFT) formalism is presented. We examine structural properties of the so called local level of approximation. For clusters with size smaller than 8, the conformations are well known from ab initio calculations and are found here at much lower computational cost, with only small differences. For bigger clusters, two growth pattern have been used, based upon the increase of the number of pentagonal subunits in the clusters by absorption of one or two Li atoms. Several new stable structures are proposed. Then DFT gradient-corrected functionals have been used for relative stability determination of these clusters. Ionisation potentials and binding energies are also investigated in regard to clusters size and geometry. Calculations of excited states of lithium clusters (with size less than 9) have been performed within two different approaches. Using a set of Kohn-Sham orbitals to construct wave functions, oscillator strengths calculation of the electric dipole transitions is performed. Transition energies, oscillator strengths and optical absorption presented here are generally in reasonable agreement with the experimental data and the Configuration Interaction calculations. (author)

Onset of Coulomb explosion in small silicon clusters exposed to strong-field laser pulses

Science.gov (United States)

Sayres, S. G.; Ross, M. W.; Castleman, A. W., Jr.

2012-05-01

It is now well established that, under intense laser illumination, clusters undergo enhanced ionization compared to their isolated atomic and molecular counterparts being subjected to the same pulses. This leads to extremely high charge states and concomitant Coulomb explosion. Until now, the cluster size necessary for ionization enhancement has not been quantified. Here, we demonstrate that through the comparison of ion signal from small covalently bound silicon clusters exposed to low intensity laser pulses with semi-classical theory, their ionization potentials (IPs) can be determined. At moderate laser intensities the clusters are not only atomized, but all valence electrons are removed from the cluster, thereby producing up to Si4+. The effective IPs for the production of the high charge states are shown to be ˜40% lower than the expected values for atomic silicon. Finally, the minimum cluster size responsible for the onset of the enhanced ionization is determined utilizing the magnitude of the kinetic energy released from the Coulomb explosion.

Silicon Carbide Derived Carbons: Experiments and Modeling

Energy Technology Data Exchange (ETDEWEB)

Kertesz, Miklos [Georgetown University, Washington DC 20057

2011-02-28

The main results of the computational modeling was: 1. Development of a new genealogical algorithm to generate vacancy clusters in diamond starting from monovacancies combined with energy criteria based on TBDFT energetics. The method revealed that for smaller vacancy clusters the energetically optimal shapes are compact but for larger sizes they tend to show graphitized regions. In fact smaller clusters of the size as small as 12 already show signatures of this graphitization. The modeling gives firm basis for the slit-pore modeling of porous carbon materials and explains some of their properties. 2. We discovered small vacancy clusters and their physical characteristics that can be used to spectroscopically identify them. 3. We found low barrier pathways for vacancy migration in diamond-like materials by obtaining for the first time optimized reaction pathways.

The average carbon-stock approach for small-scale CDM AR projects

Energy Technology Data Exchange (ETDEWEB)

Garcia Quijano, J.F.; Muys, B. [Katholieke Universiteit Leuven, Laboratory for Forest, Nature and Landscape Research, Leuven (Belgium); Schlamadinger, B. [Joanneum Research Forschungsgesellschaft mbH, Institute for Energy Research, Graz (Austria); Emmer, I. [Face Foundation, Arnhem (Netherlands); Somogyi, Z. [Forest Research Institute, Budapest (Hungary); Bird, D.N. [Woodrising Consulting Inc., Belfountain, Ontario (Canada)

2004-06-15

In many afforestation and reforestation (AR) projects harvesting with stand regeneration forms an integral part of the silvicultural system and satisfies local timber and/or fuelwood demand. Especially clear-cut harvesting will lead to an abrupt and significant reduction of carbon stocks. The smaller the project, the more significant the fluctuations of the carbon stocks may be. In the extreme case a small-scale project could consist of a single forest stand. In such case, all accounted carbon may be removed during a harvesting operation and the time-path of carbon stocks will typically look as in the hypothetical example presented in the report. For the aggregate of many such small-scale projects there will be a constant benefit to the atmosphere during the projects, due to averaging effects.

GW and Bethe-Salpeter study of small water clusters

Energy Technology Data Exchange (ETDEWEB)

Blase, Xavier, E-mail: xavier.blase@neel.cnrs.fr; Boulanger, Paul [CNRS, Institut NEEL, F-38042 Grenoble (France); Bruneval, Fabien [CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette (France); Fernandez-Serra, Marivi [Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794-3800 (United States); Institute for Advanced Computational Sciences, Stony Brook University, Stony Brook, New York 11794-3800 (United States); Duchemin, Ivan [INAC, SP2M/L-Sim, CEA/UJF Cedex 09, 38054 Grenoble (France)

2016-01-21

We study within the GW and Bethe-Salpeter many-body perturbation theories the electronic and optical properties of small (H{sub 2}O){sub n} water clusters (n = 1-6). Comparison with high-level CCSD(T) Coupled-Cluster at the Single Double (Triple) levels and ADC(3) Green’s function third order algebraic diagrammatic construction calculations indicates that the standard non-self-consistent G{sub 0}W{sub 0}@PBE or G{sub 0}W{sub 0}@PBE0 approaches significantly underestimate the ionization energy by about 1.1 eV and 0.5 eV, respectively. Consequently, the related Bethe-Salpeter lowest optical excitations are found to be located much too low in energy when building transitions from a non-self-consistent G{sub 0}W{sub 0} description of the quasiparticle spectrum. Simple self-consistent schemes, with update of the eigenvalues only, are shown to provide a weak dependence on the Kohn-Sham starting point and a much better agreement with reference calculations. The present findings rationalize the theory to experiment possible discrepancies observed in previous G{sub 0}W{sub 0} and Bethe-Salpeter studies of bulk water. The increase of the optical gap with increasing cluster size is consistent with the evolution from gas to dense ice or water phases and results from an enhanced screening of the electron-hole interaction.

Dependence of energy per molecule on sputtering yields with reactive gas cluster ions

International Nuclear Information System (INIS)

Toyoda, Noriaki; Yamada, Isao

2010-01-01

Gas cluster ions show dense energy deposition on a target surface, which result in the enhancement of chemical reactions. In reactive sputtering with gas cluster ions, the energy per atom or molecule plays an important role. In this study, the average cluster size (N, the number of atoms or molecules in a cluster ion) was controlled; thereby the dependences of the energy per molecule on the sputtering yields of carbon by CO 2 cluster ions and that of Si by SF 6 /Ar mixed gas cluster ions were investigated. Large CO 2 cluster ions with energy per molecule of 1 eV showed high reactive sputtering yield of an amorphous carbon film. However, these ions did not cause the formation of large craters on a graphite surface. It is possible to achieve very low damage etching by controlling the energy per molecule of reactive cluster ions. Further, in the case of SF 6 /Ar mixed cluster ions, it was found that reactive sputtering was enhanced when a small amount of SF 6 gas (∼10%) was mixed with Ar. The reactive sputtering yield of Si by one SF 6 molecule linearly increased with the energy per molecule.

Electric dipole moments and polarizabilities of small Bi{sub n} (n = 2-24, 40, 80) clusters

Energy Technology Data Exchange (ETDEWEB)

Zhang, Song; Yuan, Hong Kuan; Chen, Hong; Wu, Bo [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); Kuang, An Long [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China); School of Physical Science and Technology, Suzhou University, Suzhou 215006 (China)

2012-01-15

The electric dipole moments (EDMs) and polarizabilities of small Bi{sub n} (n = 2-24, 40, 80) clusters are investigated by the finite field method within density functional theory (DFT). The results show that both dipole moments and polarizabilities have even-odd oscillation behaviors, and they strongly depend on geometrical structures and electronic structures. High symmetry structure prohibits the occurrence of EDMs on Bi clusters. The increasing polarizabilities of Bi clusters are attributed to the inherent novel chain-like geometrical evolution, which is significantly different from the characters observed in metal clusters or semiconductor clusters. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Theoretical study of IR and photoelectron spectra of small gallium-arsenide clusters

Energy Technology Data Exchange (ETDEWEB)

Pouchan, Claude; Marchal, Rémi; Hayashi, Shinsuke [Université de Pau et des Pays de l' Adour, IPREM/ECP, UMR CNRS 5254 (France)

2015-01-22

Relative stabilities of small Ga{sub n}As{sub m} clusters, as well as their structural electronic and vibrational properties, were computed and analysed using a CCSD(T) reference method since experimental data in this area are sparse or unknown. With the aim of investigating larger clusters, we explored several DFT functionals and basis sets able to mimic the reliable CCSD(T) approach. Among them, the PBE0/SBKJC+sp,d appears as the most efficient to describe the structural and vibrational properties since average differences of about 0.042Å and 5.1cm{sup −1} were obtained for bond lengths and fundamental vibrational frequencies, respectively for the first small clusters [1] of the series found from our GSAM method [2]. As further test, this model is used in order to investigate and revisit an experimental IR spectrum of Ga{sub n}As{sub m} mixture previously published by Li et al. [3]. More complicated is the difficulty which arises in the electronic description due to the presence of numerous low lying electronic states nearly degenerated to correctly describe the electronic structure. The case of Ga{sub 2}As will be discussed and the photoelectron spectra of the Ga{sub 2}As anion reanalyzed on the ground of our calculations [4] comparatively to the experimental spectra obtained by Neumark and co-workers [5].

Influence of carbon on the kinetics of He migration and clustering in α-Fe from first principles

International Nuclear Information System (INIS)

Ortiz, C. J.; Caturla, M. J.; Fu, C. C.; Willaime, F.

2009-01-01

Density functional theory (DFT) calculations have been performed to study the interaction of carbon with He-vacancy complexes in α-Fe. Using the DFT predictions, a rate theory model that accounts for the evolution of carbon, helium, and defects created during irradiation has been developed to explore the influence of carbon on the kinetics of He diffusion and clustering after implantation in α-Fe. This DFT-based rate theory model predicts that carbon not only influences vacancy (V) migration but also He desorption, enhancing He mobility in particular for low V/C ratios. The reason for this behavior is mainly the formation of VC and VC 2 complexes, which significantly reduces the mobility of vacancies with respect to pure Fe, inhibiting the formation of higher order clusters, i.e., He n V m , and increasing thus the number of He at substitutional positions at room temperature. Assuming reasonable values of carbon concentration, we successfully reproduce and interpret existing desorption experimental results, where all the energetic parameters for the relevant reactions were obtained from first-principles calculations. In addition, our study provides a detailed explanation of the various He migration mechanisms that prevail under the considered experimental conditions.

Structure of small rare earth clusters

International Nuclear Information System (INIS)

Rayane, D.; Benamar, A.; Tribollet, B.; Broyer, M.; Melinon, P.

1991-01-01

Rare earth clusters are produced by the inert gas condensation technique. The observed size distribution shows large peaks at n=13, 19, 23, 26, 29, 32, 34, 37, 39, 45, .... The beginning of this sequence (up to 34) has been already observed in argon clusters and recently by our group in barium clusters; this sequence may be interpreted in terms of icosahedral structures corresponding to the addition of caps on a core icosahedron of 13 atoms. (orig.)

Big Fish in Small Ponds: massive stars in the low-mass clusters of M83

Energy Technology Data Exchange (ETDEWEB)

Andrews, J. E.; Calzetti, D.; McElwee, Sean [Department of Astronomy, University of Massachusetts, Amherst, MA 01003 (United States); Chandar, R. [Department of Physics and Astronomy, University of Toledo, Toledo, OH 43606 (United States); Elmegreen, B. G. [IBM T. J. Watson Research Center, Yorktown Heights, NY 10598 (United States); Kennicutt, R. C. [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom); Kim, Hwihyun [School of Earth and Space Exploration, Arizona State University, Tempe, AZ 85287-1404 (United States); Krumholz, Mark R. [Department of Astronomy and Astrophysics, University of California, 1156 High Street, Santa Cruz, CA 95064 (United States); Lee, J. C.; Whitmore, B. [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States); O' Connell, R. W., E-mail: jandrews@astro.umass.edu, E-mail: callzetti@astro.umass.edu [Department of Astronomy, University of Virginia, P.O. Box 400325, Charlottesville, VA 22904-4325 (United States)

2014-09-20

We have used multi-wavelength Hubble Space Telescope WFC3 data of the starbursting spiral galaxy M83 in order to measure variations in the upper end of the stellar initial mass function (uIMF) using the production rate of ionizing photons in unresolved clusters with ages ≤ 8 Myr. As in earlier papers on M51 and NGC 4214, the uIMF in M83 is consistent with a universal IMF, and stochastic sampling of the stellar populations in the ∼<10{sup 3} M {sub ☉} clusters are responsible for any deviations in this universality. The ensemble cluster population, as well as individual clusters, also imply that the most massive star in a cluster does not depend on the cluster mass. In fact, we have found that these small clusters seem to have an over-abundance of ionizing photons when compared to an expected universal or truncated IMF. This also suggests that the presence of massive stars in these clusters does not affect the star formation in a destructive way.

On clusters and clustering from atoms to fractals

CERN Document Server

Reynolds, PJ

1993-01-01

This book attempts to answer why there is so much interest in clusters. Clusters occur on all length scales, and as a result occur in a variety of fields. Clusters are interesting scientifically, but they also have important consequences technologically. The division of the book into three parts roughly separates the field into small, intermediate, and large-scale clusters. Small clusters are the regime of atomic and molecular physics and chemistry. The intermediate regime is the transitional regime, with its characteristics including the onset of bulk-like behavior, growth and aggregation, a

CO near the Pleiades: encounter of a star cluster with a small molecular cloud

International Nuclear Information System (INIS)

Bally, J.; White, R.E.

1986-01-01

Although there is a large amount of interstellar matter near the Pleiades star cluster, the observed dust and gas is not a remnant of the placental molecular cloud from which the star cluster was formed. Carbon monoxide (CO) associated with the visible reflection nebulae was discovered by Cohen (1975). Its radial velocity differs from that of the cluster by many times the cluster escape velocity, which implies that the cloud-cluster association is the result of a chance encounter. This circumstance and the proximity of the Pleiades to the sun creates an unique opportunity for study of interstellar processes at high spatial resolution. To study the molecular component of the gas, a 1.7 square degree field was mapped with the ATandT Bell Laboratories 7-meter antenna (1.7' beam) on a 1' grid in the J=1.0 C(12)O line, obtaining over 6000 spectra with 50 kHz resolution. The cloud core was mapped in the J=1-0 line of C(13)O. Further observations include an unsuccessful search for CS (J=2-1) at ATandT BL, and some C(12)O J=2-1 spectra obtained at the Millimeter Wave Observatory of the University of Texas

CO near the Pleiades: Encounter of a star cluster with a small molecular cloud

Science.gov (United States)

Bally, J.; White, R. E.

1986-01-01

Although there is a large amount of interstellar matter near the Pleiades star cluster, the observed dust and gas is not a remnant of the placental molecular cloud from which the star cluster was formed. Carbon monoxide (CO) associated with the visible reflection nebulae was discovered by Cohen (1975). Its radial velocity differs from that of the cluster by many times the cluster escape velocity, which implies that the cloud-cluster association is the result of a chance encounter. This circumstance and the proximity of the Pleiades to the sun creates an unique opportunity for study of interstellar processes at high spatial resolution. To study the molecular component of the gas, a 1.7 square degree field was mapped with the AT&T Bell Laboratories 7-meter antenna (1.7' beam) on a 1' grid in the J=1.0 C(12)O line, obtaining over 6,000 spectra with 50 kHz resolution. The cloud core was mapped in the J=1-0 line of C(13)O. Further observations include an unsuccessful search for CS (J=2-1) at AT&T BL, and some C(12)O J=2-1 spectra obtained at the Millimeter Wave Observatory of the University of Texas.

Equilibrium geometries, electronic and magnetic properties of small AunNi- (n = 1-9) clusters

Science.gov (United States)

Tang, Cui-Ming; Chen, Xiao-Xu; Yang, Xiang-Dong

2014-05-01

Geometrical, electronic and magnetic properties of small AunNi- (n = 1-9) clusters have been investigated based on density functional theory (DFT) at PW91P86 level. An extensive structural search shows that the relative stable structures of AunNi- (n = 1-9) clusters adopt 2D structure for n = 1-5, 7 and 3D structure for n = 6, 8-9. And the substitution of a Ni atom for an Au atom in the Au-n+1 cluster obviously changes the structure of the host cluster. Moreover, an odd-even alternation phenomenon has been found for HOMO-LUMO energy gaps, indicating that the relative stable structures of the AunNi- clusters with odd-numbered gold atoms have a higher relative stability. Finally, the natural population analysis (NPA) and the vertical detachment energies (VDE) are studied, respectively. The theoretical values of VDE are reported for the first time to our best knowledge.

Origin of nanodiamonds from Allende constrained by statistical analysis of C isotopes from small clusters of acid residue by NanoSIMS

Science.gov (United States)

Lewis, Josiah B.; Floss, Christine; Gyngard, Frank

2018-01-01

Meteoritic nanodiamonds carry noble gases with anomalies in their stable isotopes that have drawn attention to their potentially presolar origin. Measurements of 12C/13C isotope ratios of presolar nanodiamonds are essential to understanding their origins, but bulk studies do not show notable deviations from the solar system 12C/13C ratio. We implemented a technique using secondary ion mass spectrometry with maximized spatial resolution to measure carbon isotopes in the smallest clusters of nanodiamonds possible. We measured C and Si from clusters containing as few as 1000 nanodiamonds, the smallest clusters of nanodiamonds measured to date by traditional mass spectrometry. This allowed us to investigate many possible complex compositions of the nanodiamonds, both through direct methods and statistical analysis of the distributions of observed isotopic ratios. Analysis of the breadth of distributions of carbon isotopic ratios for a number of ∼1000-nanodiamond aggregates indicates that the 12C/13C ratio may be drawn from multiple Gaussian distributions about different isotopic ratios, which implies the presence of presolar material. The mean isotopic ratio is consistent with the solar system value, so presolar components are required to be either low in concentration, or to have a mean ratio close to that of the solar system. Supernovae are likely candidates for the source of such a presolar component, although asymptotic giant branch stars are not excluded. A few aggregates show deviations from the mean 12C/13C ratio large enough to be borderline detections of enrichments in 13C. These could be caused by the presence of a small population of nanodiamonds formed from sources that produce extremely 13C-rich material, such as J-stars, novae, born-again asymptotic giant branch stars, or supernovae. Of these possible sources, only supernovae would account for the anomalous noble gases carried in the nanodiamonds.

Structures and dynamical properties of Cn, Sin, Gen, and Snn clusters with n up to 13

International Nuclear Information System (INIS)

Lu, Zhong-Yi; Wang, Cai-Zhuang; Ho, Kai-Ming

2000-01-01

Car-Parrinello molecular dynamics simulated annealings were carried out for clusters Si n , Ge n , and Sn n (n≤13). We investigate the temperature regions in which these clusters transform from a ''liquidlike'' phase to a ''solidlike'' phase, and then from the ''solidlike'' phase to the ground-state structures. Additional simulated annealing was also performed for the cluster C 13 which is selected as a prototype of small carbon clusters. In addition to the discovery of structures for Sn and Ge clusters, our simulation results also provide insights into the dynamics of cluster formation. (c) 2000 The American Physical Society

Carbon and energy taxes in a small and open country

OpenAIRE

S. Solaymani

2017-01-01

Malaysia, as a small and developing country, must reduce carbon emissions because the country is one of the top CO2-emitting countries in the ASEAN region. Therefore, the current study implements two environmental tax policies; carbon and energy taxes, in order to examine the impacts of these policies on the reduction of carbon emission in the whole of the economy by applying a computable general equilibrium model. Since the whole of the government revenue from these tax policies is transferr...

OGLE Collection of Star Clusters. New Objects in the Magellanic Bridge and the Outskirts of the Small Magellanic Cloud

Science.gov (United States)

Sitek, M.; Szymański, M. K.; Udalski, A.; Skowron, D. M.; Kostrzewa-Rutkowska, Z.; Skowron, J.; Karczmarek, P.; Cieślar, M.; Wyrzykowski, Ł.; Kozłowski, S.; Pietrukowicz, P.; Soszyński, I.; Mróz, P.; Pawlak, M.; Poleski, R.; Ulaczyk, K.

2017-12-01

The Magellanic System (MS) encompasses the nearest neighbors of the Milky Way, the Large (LMC) and Small (SMC) Magellanic Clouds, and the Magellanic Bridge (MBR). This system contains a diverse sample of star clusters. Their parameters, such as the spatial distribution, chemical composition and age distribution yield important information about the formation scenario of the whole Magellanic System. Using deep photometric maps compiled in the fourth phase of the Optical Gravitational Lensing Experiment (OGLE-IV) we present the most complete catalog of star clusters in the Magellanic System ever constructed from homogeneous, long time-scale photometric data. In this second paper of the series, we show the collection of star clusters found in the area of about 360 square degrees in the MBR and in the outer regions of the SMC. Our sample contains 198 visually identified star cluster candidates, 75 of which were not listed in any of the previously published catalogs. The new discoveries are mainly young small open clusters or clusters similar to associations.

Structural researches of carbonic fluid nanosystems

International Nuclear Information System (INIS)

Kyzyma, O.A.; Tomchuk, A.V.; Avdeev, M.V.; Tropin, T.V.; Aksenov, V.L.; Korobov, M.V.

2015-01-01

The results of researches concerning the cluster state in a number of disperse carbonic materials that are widely used in modern applications, including fullerenes and detonation nanodiamonds, are reported. With the help of the small-angle neutron scattering (SANS) method, some basic aspects of clustering in such systems are elucidated. At the same time, for the most effective and reliable description of a cluster structure under various conditions, a complex analysis involving complementary experimental and calculation techniques is applied. The experimental aspects of SANS applications are emphasized, and a qualitatively new idea of the structure of analyzed systems is formulated

Extracting Aggregation Free Energies of Mixed Clusters from Simulations of Small Systems: Application to Ionic Surfactant Micelles.

Science.gov (United States)

Zhang, X; Patel, L A; Beckwith, O; Schneider, R; Weeden, C J; Kindt, J T

2017-11-14

Micelle cluster distributions from molecular dynamics simulations of a solvent-free coarse-grained model of sodium octyl sulfate (SOS) were analyzed using an improved method to extract equilibrium association constants from small-system simulations containing one or two micelle clusters at equilibrium with free surfactants and counterions. The statistical-thermodynamic and mathematical foundations of this partition-enabled analysis of cluster histograms (PEACH) approach are presented. A dramatic reduction in computational time for analysis was achieved through a strategy similar to the selector variable method to circumvent the need for exhaustive enumeration of the possible partitions of surfactants and counterions into clusters. Using statistics from a set of small-system (up to 60 SOS molecules) simulations as input, equilibrium association constants for micelle clusters were obtained as a function of both number of surfactants and number of associated counterions through a global fitting procedure. The resulting free energies were able to accurately predict micelle size and charge distributions in a large (560 molecule) system. The evolution of micelle size and charge with SOS concentration as predicted by the PEACH-derived free energies and by a phenomenological four-parameter model fit, along with the sensitivity of these predictions to variations in cluster definitions, are analyzed and discussed.

The Chemistry of Population III Supernova Ejecta. II. The Nucleation of Molecular Clusters as a Diagnostic for Dust in the Early Universe

Science.gov (United States)

Cherchneff, Isabelle; Dwek, Eli

2010-04-01

We study the formation of molecular precursors to dust in the ejecta of Population III supernovae (Pop. III SNe) using a chemical kinetic approach to follow the evolution of small dust cluster abundances from day 100 to day 1000 after explosion. Our work focuses on zero-metallicity 20 M sun and 170 M sun progenitors, and we consider fully macroscopically mixed and unmixed ejecta. The dust precursors comprise molecular chains, rings, and small clusters of chemical composition relevant to the initial elemental composition of the ejecta under study. The nucleation stage for small silica, metal oxides and sulfides, pure metal, and carbon clusters is described with a new chemical reaction network highly relevant to the kinetic description of dust formation in hot circumstellar environments. We consider the effect of the pressure dependence of critical nucleation rates and test the impact of microscopically mixed He+ on carbon dust formation. Two cases of metal depletion on silica clusters (full and no depletion) are considered to derive upper limits to the amounts of dust produced in SN ejecta at 1000 days, while the chemical composition of clusters gives a prescription for the type of dust formed in Pop. III SNe. We show that the cluster mass produced in the fully mixed ejecta of a 170 M sun progenitor is ~ 25 M sun whereas its 20 M sun counterpart forms ~ 0.16 M sun of clusters. The unmixed ejecta of a 170 M sun progenitor SN synthesize ~5.6 M sun of small clusters, while its 20 M sun counterpart produces ~0.103 M sun. Our results point to smaller amounts of dust formed in the ejecta of Pop. III SNe by a factor of ~ 5 compared to values derived by previous studies, and to different dust chemical compositions. Such deviations result from some erroneous assumptions made, the inappropriate use of classical nucleation theory to model dust formation, and the omission of the synthesis of molecules in SN ejecta. We also find that the unmixed ejecta of massive Pop. III SNe

Adsorption of single Li and the formation of small Li clusters on graphene for the anode of lithium-ion batteries.

Science.gov (United States)

Fan, Xiaofeng; Zheng, W T; Kuo, Jer-Lai; Singh, David J

2013-08-28

We analyzed the adsorption of Li on graphene in the context of anodes for lithium-ion batteries (LIBs) using first-principles methods including van der Waals interactions. We found that although Li can reside on the surface of defect-free graphene under favorable conditions, the binding is much weaker than to graphite and the concentration on a graphene surface is not higher than in graphite. At low concentration, Li ions spread out on graphene because of Coulomb repulsion. With increased Li content, we found that small Li clusters can be formed on graphene. Although this result suggests that graphene nanosheets can conceivably have a higher ultimate Li capacity than graphite, it should be noted that such nanoclusters can potentially nucleate Li dendrites, leading to failure. The implications for nanostructured carbon anodes in batteries are discussed.

THE CLUSTERED NATURE OF STAR FORMATION. PRE-MAIN-SEQUENCE CLUSTERS IN THE STAR-FORMING REGION NGC 602/N90 IN THE SMALL MAGELLANIC CLOUD

International Nuclear Information System (INIS)

Gouliermis, Dimitrios A.; Gennaro, Mario; Schmeja, Stefan; Dolphin, Andrew E.; Tognelli, Emanuele; Prada Moroni, Pier Giorgio

2012-01-01

Located at the tip of the wing of the Small Magellanic Cloud (SMC), the star-forming region NGC 602/N90 is characterized by the H II nebular ring N90 and the young cluster of pre-main-sequence (PMS) and early-type main-sequence stars NGC 602, located in the central area of the ring. We present a thorough cluster analysis of the stellar sample identified with Hubble Space Telescope/Advanced Camera for Surveys in the region. We show that apart from the central cluster low-mass PMS stars are congregated in 13 additional small, compact sub-clusters at the periphery of NGC 602, identified in terms of their higher stellar density with respect to the average background density derived from star counts. We find that the spatial distribution of the PMS stars is bimodal, with an unusually large fraction (∼60%) of the total population being clustered, while the remaining is diffusely distributed in the intercluster area, covering the whole central part of the region. From the corresponding color-magnitude diagrams we disentangle an age difference of ∼2.5 Myr between NGC 602 and the compact sub-clusters, which appear younger, on the basis of comparison of the brighter PMS stars with evolutionary models, which we accurately calculated for the metal abundance of the SMC. The diffuse PMS population appears to host stars as old as those in NGC 602. Almost all detected PMS sub-clusters appear to be centrally concentrated. When the complete PMS stellar sample, including both clustered and diffused stars, is considered in our cluster analysis, it appears as a single centrally concentrated stellar agglomeration, covering the whole central area of the region. Considering also the hot massive stars of the system, we find evidence that this agglomeration is hierarchically structured. Based on our findings, we propose a scenario according to which the region NGC 602/N90 experiences an active clustered star formation for the last ∼5 Myr. The central cluster NGC 602 was formed first

COCAP: a carbon dioxide analyser for small unmanned aircraft systems

Science.gov (United States)

Kunz, Martin; Lavric, Jost V.; Gerbig, Christoph; Tans, Pieter; Neff, Don; Hummelgård, Christine; Martin, Hans; Rödjegård, Henrik; Wrenger, Burkhard; Heimann, Martin

2018-03-01

Unmanned aircraft systems (UASs) could provide a cost-effective way to close gaps in the observation of the carbon cycle, provided that small yet accurate analysers are available. We have developed a COmpact Carbon dioxide analyser for Airborne Platforms (COCAP). The accuracy of COCAP's carbon dioxide (CO2) measurements is ensured by calibration in an environmental chamber, regular calibration in the field and by chemical drying of sampled air. In addition, the package contains a lightweight thermal stabilisation system that reduces the influence of ambient temperature changes on the CO2 sensor by 2 orders of magnitude. During validation of COCAP's CO2 measurements in simulated and real flights we found a measurement error of 1.2 µmol mol-1 or better with no indication of bias. COCAP is a self-contained package that has proven well suited for the operation on board small UASs. Besides carbon dioxide dry air mole fraction it also measures air temperature, humidity and pressure. We describe the measurement system and our calibration strategy in detail to support others in tapping the potential of UASs for atmospheric trace gas measurements.

Understanding responsible innovation in small producers’ clusters in Vietnam through Actor Network Theory (ANT)

NARCIS (Netherlands)

Voeten, J.; de Haan, J.A.C.; Roome, N.; de Groot, G.A.

Innovation is increasingly recognised as an alternative for poverty alleviation in developing countries. However, cases of innovation in small producers’ clusters in Vietnam imply negative externalities that conflict with today’s notions of sustainable and inclusive development. This article

A magnetic nanoparticle-clustering biosensor for blu-ray based optical detection of small-molecules

DEFF Research Database (Denmark)

Yang, Jaeyoung; Donolato, Marco; Antunes, Paula Soares Martins

2014-01-01

MNP-clustering facilitates high-resolution small-molecule assays. For experiments, aptamer-functionalized MNPs (Apt-MNPs) were first incubated with adenosine-5'-triphosphate (ATP) followed by adding MNPs with linker strands (linker-MNPs). The linker hybridizes with a region of aptamer sequences...

Carbon Reduction Strategies Based on an NW Small-World Network with a Progressive Carbon Tax

Directory of Open Access Journals (Sweden)

Bin Wu

2017-09-01

Full Text Available There is an increasingly urgent need to reduce carbon emissions. Devising effective carbon tax policies has become an important research topic. It is necessary to explore carbon reduction strategies based on the design of carbon tax elements. In this study, we explore the effect of a progressive carbon tax policy on carbon emission reductions using the logical deduction method. We apply experience-weighted attraction learning theory to construct an evolutionary game model for enterprises with different levels of energy consumption in an NW small-world network, and study their strategy choices when faced with a progressive carbon tax policy. The findings suggest that enterprises that adopt other energy consumption strategies gradually transform to a low energy consumption strategy, and that this trend eventually spreads to the entire system. With other conditions unchanged, the rate at which enterprises change to a low energy consumption strategy becomes faster as the discount coefficient, the network externality, and the expected adjustment factor increase. Conversely, the rate of change slows as the cost of converting to a low energy consumption strategy increases.

Electrochemical stability of subnanometer Pt clusters

DEFF Research Database (Denmark)

Quinson, Jonathan; Röefzaad, Melanie; Deiana, Davide

2018-01-01

In the present work, the degradation of size-selected Pt nanoclusters is studied under electrochemical conditions. This model catalyst mimics carbon supported Pt nanoclusters and nanoparticles typically employed in proton exchange membrane fuel cells (PEMFCs). Insight into the early stage...... of degradation is given by high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and confirmed by transmission electron microscopy (TEM). In contrast to common assumptions, it is demonstrated that even extremely small Pt clusters exhibit a remarkable stability under electrochemical...... - is observed. In light of the findings reported, developing highly-dispersed subnanometer Pt clusters as catalyst for PEMFCs is a realistic approach provided the operation conditions are suitably adjusted. Furthermore, mitigation strategies to improve the stability of few-atoms catalyst under electrochemical...

Three exciting areas of experimental physical sciences : high temperature superconductors, metal clusters and super molecules of carbon

International Nuclear Information System (INIS)

Rao, C.N.

1992-01-01

The author has narrated his experience in carrying out research in three exciting areas of physical sciences. These areas are : high temperature superconductors, metal clusters and super molecules of carbon. (M.G.B.)

Study of clusters using negative ion photodetachment spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Zhao, Yuexing [Univ. of California, Berkeley, CA (United States)

1995-12-01

The weak van der Waals interaction between an open-shell halogen atom and a closed-shell atom or molecule has been investigated using zero electron kinetic energy (ZEKE) spectroscopy. This technique is also applied to study the low-lying electronic states in GaAs and GaAs^-. In addition, the spectroscopy and electron detachment dynamics of several small carbon cluster anions are studied using resonant multiphoton detachment spectroscopy.

Study of clusters using negative ion photodetachment spectroscopy

International Nuclear Information System (INIS)

Zhao, Yuexing.

1995-12-01

The weak van der Waals interaction between an open-shell halogen atom and a closed-shell atom or molecule has been investigated using zero electron kinetic energy (ZEKE) spectroscopy. This technique is also applied to study the low-lying electronic states in GaAs and GaAs - . In addition, the spectroscopy and electron detachment dynamics of several small carbon cluster anions are studied using resonant multiphoton detachment spectroscopy

Towards Accurate Modelling of Galaxy Clustering on Small Scales: Testing the Standard ΛCDM + Halo Model

Science.gov (United States)

Sinha, Manodeep; Berlind, Andreas A.; McBride, Cameron K.; Scoccimarro, Roman; Piscionere, Jennifer A.; Wibking, Benjamin D.

2018-04-01

Interpreting the small-scale clustering of galaxies with halo models can elucidate the connection between galaxies and dark matter halos. Unfortunately, the modelling is typically not sufficiently accurate for ruling out models statistically. It is thus difficult to use the information encoded in small scales to test cosmological models or probe subtle features of the galaxy-halo connection. In this paper, we attempt to push halo modelling into the "accurate" regime with a fully numerical mock-based methodology and careful treatment of statistical and systematic errors. With our forward-modelling approach, we can incorporate clustering statistics beyond the traditional two-point statistics. We use this modelling methodology to test the standard ΛCDM + halo model against the clustering of SDSS DR7 galaxies. Specifically, we use the projected correlation function, group multiplicity function and galaxy number density as constraints. We find that while the model fits each statistic separately, it struggles to fit them simultaneously. Adding group statistics leads to a more stringent test of the model and significantly tighter constraints on model parameters. We explore the impact of varying the adopted halo definition and cosmological model and find that changing the cosmology makes a significant difference. The most successful model we tried (Planck cosmology with Mvir halos) matches the clustering of low luminosity galaxies, but exhibits a 2.3σ tension with the clustering of luminous galaxies, thus providing evidence that the "standard" halo model needs to be extended. This work opens the door to adding interesting freedom to the halo model and including additional clustering statistics as constraints.

The nature and role of the gold-krypton interactions in small neutral gold clusters.

Science.gov (United States)

Mancera, Luis A; Benoit, David M

2015-03-26

We investigate the nature and role of krypton embedding in small neutral gold clusters. For some of these clusters, we observe a particular site-dependent character of the Kr binding that does not completely follow the criterion of binding at low-coordinated sites, widely accepted for interaction of a noble gas with closed-shell metal systems such as metal surfaces. We aim at understanding the effect of low dimensionality and open-shell electronic structure of the odd-numbered clusters on the noble gas-metal cluster interaction. First, we investigate the role of attractive and repulsive forces, and the frontier molecular orbitals. Second, we investigate the Au-Kr interaction in terms of reactivity and bonding character. We use a reactivity index derived from Fukui formalism, and criteria provided by the electron localization function (ELF), in order to classify the type of bonding. We carry out this study on the minimum energy structures of neutral gold clusters, as obtained using pseudo potential plane-wave density functional theory (DFT). A model is proposed that includes the effect of attractive electrostatic, van der Waals and repulsive forces, together with effects originating from orbital overlap. This satisfactorily explains minimum configurations of the noble gas-gold cluster systems, the site preference of the noble gas atoms, and changes in electronic properties.

Isonitrile ligand effects on small-molecule-sequestering in bimetalladodecaborane clusters

Czech Academy of Sciences Publication Activity Database

Bould, Jonathan; Londesborough, Michael Geoffrey Stephen; Kennedy, JD.; Macias, R.; Winter, REK.; Císařová, I.; Kubát, Pavel; Lang, Kamil

2013-01-01

Roč. 747, december (2013), s. 76-84 ISSN 0022-328X R&D Projects: GA ČR GAP207/11/1577; GA ČR GAP208/10/1678; GA ČR GAP207/11/0705 Institutional support: RVO:61388980 ; RVO:61388955 Keywords : Metallaboranes * Small molecule * Sequestration * DFT * Isonitrile * Carbon monoxide Subject RIV: CA - Inorganic Chemistry; CF - Physical ; Theoretical Chemistry (UFCH-W) Impact factor: 2.302, year: 2013

Binding motif of terminal alkynes on gold clusters.

Science.gov (United States)

Maity, Prasenjit; Takano, Shinjiro; Yamazoe, Seiji; Wakabayashi, Tomonari; Tsukuda, Tatsuya

2013-06-26

Gold clusters protected by terminal alkynes (1-octyne (OC-H), phenylacetylene (PA-H) and 9-ethynyl-phenanthrene (EPT-H)) were prepared by the ligand exchange of small (diameter alkynes on Au clusters was investigated using various spectroscopic methods. FTIR and Raman spectroscopy revealed that terminal hydrogen is lost during the ligand exchange and that the C≡C bond of the alkynyl group is weakened upon attachment to the Au clusters. Acidification of the water phase after the ligand exchange indicated that the ligation of alkynyl groups to the Au clusters proceeds via deprotonation of the alkynes. A series of precisely defined Au clusters, Au34(PA)16, Au54(PA)26, Au30(EPT)13, Au35(EPT)18, and Au(41-43)(EPT)(21-23), were synthesized and characterized in detail to obtain further insight into the interfacial structures. Careful mass analysis confirmed the ligation of the alkynes in the dehydrogenated form. An upright configuration of the alkynes on Au clusters was suggested from the Au to alkyne ratios and photoluminescence from the excimer of the EPT ligands. EXAFS analysis implied that the alkynyl carbon is bound to bridged or hollow sites on the cluster surface.

Identification and Mapping of Readiness of Micro and Small Coffee Industry Cluster Development

Directory of Open Access Journals (Sweden)

Lya Aklimawati

2015-12-01

Full Text Available Cluster development of micro and small-scaled coffee industry is an effortto improve the economy of community by utilizing local resources. This studywas aimed to identify phase of cluster growth through determinant factors ofindustrial cluster growth; to assess a linkage between economy players in theindustrial cluster; and to identify strength, weakness, opportunity, and threat incoffee industry development. This research was carried out in Sumberwringin,Bondowoso District, East Java. Survey method through direct observation andinterviews were conducted in this study. Data collected included primary andsecondary data. Number of respondents were 25 industry players selected byjudgement sampling method. The data were analyzed by exploratory descriptivewith content analysis method. This research concluded that industrial clusterstudied was still in phase of formation and initiative (embryo and its growthpattern followed Pattern III. Interrelationship between core industries has notbeen established, while linkage between core industries and supporting industrieshad already well-established. Strength and opportunity in coffee industrydevelopment included raw materials availability, market segment growth. Smalland micro enterprises credit facility, supporting facility, and labor availability.Constraints and threat faced by coffee industry included limited market access,in adequate machineries, limited working capital, raw materials quality, inconsistentproduct quality, credit claim, and competitors.

THE CHEMISTRY OF POPULATION III SUPERNOVA EJECTA. II. THE NUCLEATION OF MOLECULAR CLUSTERS AS A DIAGNOSTIC FOR DUST IN THE EARLY UNIVERSE

International Nuclear Information System (INIS)

Cherchneff, Isabelle; Dwek, Eli

2010-01-01

We study the formation of molecular precursors to dust in the ejecta of Population III supernovae (Pop. III SNe) using a chemical kinetic approach to follow the evolution of small dust cluster abundances from day 100 to day 1000 after explosion. Our work focuses on zero-metallicity 20 M sun and 170 M sun progenitors, and we consider fully macroscopically mixed and unmixed ejecta. The dust precursors comprise molecular chains, rings, and small clusters of chemical composition relevant to the initial elemental composition of the ejecta under study. The nucleation stage for small silica, metal oxides and sulfides, pure metal, and carbon clusters is described with a new chemical reaction network highly relevant to the kinetic description of dust formation in hot circumstellar environments. We consider the effect of the pressure dependence of critical nucleation rates and test the impact of microscopically mixed He + on carbon dust formation. Two cases of metal depletion on silica clusters (full and no depletion) are considered to derive upper limits to the amounts of dust produced in SN ejecta at 1000 days, while the chemical composition of clusters gives a prescription for the type of dust formed in Pop. III SNe. We show that the cluster mass produced in the fully mixed ejecta of a 170 M sun progenitor is ∼ 25 M sun whereas its 20 M sun counterpart forms ∼ 0.16 M sun of clusters. The unmixed ejecta of a 170 M sun progenitor SN synthesize ∼5.6 M sun of small clusters, while its 20 M sun counterpart produces ∼0.103 M sun . Our results point to smaller amounts of dust formed in the ejecta of Pop. III SNe by a factor of ∼ 5 compared to values derived by previous studies, and to different dust chemical compositions. Such deviations result from some erroneous assumptions made, the inappropriate use of classical nucleation theory to model dust formation, and the omission of the synthesis of molecules in SN ejecta. We also find that the unmixed ejecta of massive Pop

The polity and politics of carbon-dioxide taxation in small European states

DEFF Research Database (Denmark)

Andersen, Mikael Skou

to the adoption of carbon dioxide taxation in only smaller countries in Europe. The research questions addressed by the present paper are how and why is it that small countries that in terms of emissions are virtually irrelevant to climate change and which are more open to forces of international competition...... are more susceptible to introduce carbon dioxide taxes ? It is hypothesized that features of the institutionalized patterns of policy-making, the polity of small states, can provide explanations for their climate politics, and ultimately the outcome policy in question....

Effect of high hydrostatic pressure on small oxygen-related clusters in silicon: LVM studies

International Nuclear Information System (INIS)

Murin, L.I.; Lindstroem, J.L.; Misiuk, A.

2003-01-01

Local vibrational mode (LVM) spectroscopy is used to explore the effect of high hydrostatic pressure (HP) on the formation of small oxygen-related clusters (dimers, trimers, thermal donors, and C-O complexes) at 450 deg. C and 650 deg. C in Cz-Si crystals with different impurity content and prehistory. It is found, in agreement with previous studies, that HP enhances the oxygen clustering in Cz-Si at elevated temperatures. The effect of HP is related mainly to enhancement in the diffusivity of single oxygen atoms and small oxygen aggregates. HP does not noticeably increase the binding energies of the most simple oxygen related complexes like O 2i , C s O ni . The biggest HP effect on the thermal double donor (TDDs) generation is revealed in hydrogenated samples. Heat-treatment of such samples at 450 deg. C under HP results in extremely high TDD introduction rates as well as in a strong increase in the concentration of the first TDD species

SDN‐Based Hierarchical Agglomerative Clustering Algorithm for Interference Mitigation in Ultra‐Dense Small Cell Networks

Directory of Open Access Journals (Sweden)

Guang Yang

2018-04-01

Full Text Available Ultra‐dense small cell networks (UD‐SCNs have been identified as a promising scheme for next‐generation wireless networks capable of meeting the ever‐increasing demand for higher transmission rates and better quality of service. However, UD‐SCNs will inevitably suffer from severe interference among the small cell base stations, which will lower their spectral efficiency. In this paper, we propose a software‐defined networking (SDN‐based hierarchical agglomerative clustering (SDN‐HAC framework, which leverages SDN to centrally control all sub‐channels in the network, and decides on cluster merging using a similarity criterion based on a suitability function. We evaluate the proposed algorithm through simulation. The obtained results show that the proposed algorithm performs well and improves system payoff by 18.19% and 436.34% when compared with the traditional network architecture algorithms and non‐cooperative scenarios, respectively.

Rapid mass segregation in small stellar clusters

Science.gov (United States)

Spera, Mario; Capuzzo-Dolcetta, Roberto

2017-12-01

In this paper we focus our attention on small-to-intermediate N-body systems that are, initially, distributed uniformly in space and dynamically `cool' (virial ratios Q=2T/|Ω| below ˜0.3). In this work, we study the mass segregation that emerges after the initial violent dynamical evolution. At this scope, we ran a set of high precision N-body simulations of isolated clusters by means of HiGPUs, our direct summation N-body code. After the collapse, the system shows a clear mass segregation. This (quick) mass segregation occurs in two phases: the first shows up in clumps originated by sub-fragmentation before the deep overall collapse; this segregation is partly erased during the deep collapse to re-emerge, abruptly, during the second phase, that follows the first bounce of the system. In this second stage, the proper clock to measure the rate of segregation is the dynamical time after virialization, which (for cold and cool systems) may be significantly different from the crossing time evaluated from initial conditions. This result is obtained for isolated clusters composed of stars of two different masses (in the ratio mh/ml=2), at varying their number ratio, and is confirmed also in presence of a massive central object (simulating a black hole of stellar size). Actually, in stellar systems starting their dynamical evolution from cool conditions, the fast mass segregation adds to the following, slow, secular segregation which is collisionally induced. The violent mass segregation is an effect persistent over the whole range of N (128 ≤ N ≤1,024) investigated, and is an interesting feature on the astronomical-observational side, too. The semi-steady state reached after virialization corresponds to a mass segregated distribution function rather than that of equipartition of kinetic energy per unit mass as it should result from violent relaxation.

Coupled Hartree-Fock calculation of {sup 13} C shielding tensors in acetylene clusters

Energy Technology Data Exchange (ETDEWEB)

Craw, John Simon; Nascimento, Marco Antonio Chaer [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Quimica

1992-12-31

The coupled Hartree Fock method has been used to calculate ab-initio carbon magnetic shielding tensors for small clusters of acetylene molecules. The chemical shift increases from the monomer to the dimer and trimer. This is mainly due increased diamagnetism, which is imperfectly cancelled by increased paramagnetism due to loss of axial symmetry. Anisotropic effects are shown to be small in both the dimer the and trimer. (author) 21 refs., 2 tabs.

Porous carbon with small mesoporesas an ultra-high capacity adsorption medium

Science.gov (United States)

Gao, Biaofeng; Zhou, Haitao; Chen, De; Yang, Jianhong

2017-10-01

Resins (732-type), abundant and inexpensive resources were used to prepare porous carbon with small mesopores (CSM) by carbonization and post-chemical-activation with potassium hydroxide (KOH). The N2 adsorption measurements revealed that CSM had high surface areas (1776.5 m2 g-1), large pore volumes (1.10 cm3 g-1), and nearly optimal narrow small mesopore sizes ranging from 2 to 7 nm. CSM was used as adsorbent to investigate the adsorption behavior for Rhodamine B (RhB). Due to the optimal pore size distributions (PSD), intensive-stacking interaction, S-doped, and electrostatic attraction, the CSM exhibited an ultra-high-capacity of 1590 mg g-1 for RhB in aqueous solutions.

Push-and-stick mechanism for charged and excited small cluster emission under ion bombardment

International Nuclear Information System (INIS)

Bitensky, I.S.; Parilis, E.S.; Wojciechowski, I.A.

1992-01-01

The mechanism for the formation, excitation and ionization of small clusters emitted under ion bombardment is discussed. It is shown that the increased degree of ionization for the transition metal dimers, trimers and tetramers can be explained by the existence of an additional effective channel for their formation, namely the associative ionization process. A simple estimate shows that the sticking together of a fast cascade atom and the pushed out surface atom is 30-40 times more effective for dimer formation, than the recombination of two fast atoms. This push-and-stick mechanism of cluster formation could also be effective for the formation of trimers and tetramers. (orig.)

A Silicon detector system on carbon fiber support at small radius

International Nuclear Information System (INIS)

Johnson, Marvin E.

2004-01-01

The design of a silicon detector for a p(bar p) collider experiment will be described. The detector uses a carbon fiber support structure with sensors positioned at small radius with respect to the beam. A brief overview of the mechanical design is given. The emphasis is on the electrical characteristics of the detector. General principles involved in grounding systems with carbon fiber structures will be covered. The electrical characteristics of the carbon fiber support structure will be presented. Test results imply that carbon fiber must be regarded as a conductor for the frequency region of interest of 10 to 100 MHz. No distinction is found between carbon fiber and copper. Performance results on noise due to pick-up through the low mass fine pitch cables carrying the analogue signals and floating metal is discussed

Geometric and electronic structures of small GaN clusters

Energy Technology Data Exchange (ETDEWEB)

Song Bin; Cao Peilin

2004-08-02

The geometric and electronic structures of Ga{sub x}N{sub y} (x+y{<=}8) clusters have been calculated using a full-potential linear-muffin-tin-orbital method, combined with molecular dynamics and simulated annealing techniques. It is found that the structures, binding energies and HOMO-LUMO gaps of these clusters strongly depend on their size and composition. The lowest energy structures of these clusters are obtained, and the trends in the geometries are discussed. The binding energy of the cluster increases as the size of cluster increases. N-rich cluster has larger binding energy than Ga-rich ones. The HOMO-LUMO gaps of these clusters are evaluated.

Cluster emission at pre-equilibrium stage in Heavy Nuclear Reactions. A Model considering the Thermodynamics of Small Systems

International Nuclear Information System (INIS)

Bermudez Martinez, A.; Damiani, D.; Guzman Martinez, F.; Rodriguez Hoyos, O.; Rodriguez Manso, A.

2015-01-01

Cluster emission at pre-equilibrium stage, in heavy ion fusion reactions of 12 C and 16 O nuclei with 116 Sn, 208 Pb, 238 U are studied. the energy of the projectile nuclei was chosen at 0.25GeV, 0.5GeV and 1GeV. A cluster formation model is developed in order to calculate the cluster size. Thermodynamics of small systems was used in order to examine the cluster behavior inside the nuclear media. This model is based on considering two phases inside the compound nucleus, on one hand the nuclear media phase, and on the other hand the cluster itself. The cluster acts like an instability inside the compound nucleus, provoking an exchange of nucleons with the nuclear media through its surface. The processes were simulated using Monte Carlo methods. We obtained that the cluster emission probability shows great dependence on the cluster size. This project is aimed to implement cluster emission processes, during the pre-equilibrium stage, in the frame of CRISP code (Collaboration Rio-Sao Paulo). (Author)

Regional Innovation Clusters

Data.gov (United States)

Small Business Administration — The Regional Innovation Clusters serve a diverse group of sectors and geographies. Three of the initial pilot clusters, termed Advanced Defense Technology clusters,...

AGE DETERMINATION OF SIX INTERMEDIATE-AGE SMALL MAGELLANIC CLOUD STAR CLUSTERS WITH HST/ACS

International Nuclear Information System (INIS)

Glatt, Katharina; Kayser, Andrea; Grebel, Eva K.; Sabbi, Elena; Gallagher, John S. III; Harbeck, Daniel; Nota, Antonella; Sirianni, Marco; Clementini, Gisella; Tosi, Monica; Koch, Andreas; Da Costa, Gary

2008-01-01

We present a photometric analysis of the star clusters Lindsay 1, Kron 3, NGC 339, NGC 416, Lindsay 38, and NGC 419 in the Small Magellanic Cloud (SMC), observed with the Hubble Space Telescope Advanced Camera for Surveys (ACS) in the F555W and F814W filters. Our color-magnitude diagrams (CMDs) extend ∼3.5 mag deeper than the main-sequence turnoff points, deeper than any previous data. Cluster ages were derived using three different isochrone models: Padova, Teramo, and Dartmouth, which are all available in the ACS photometric system. Fitting observed ridgelines for each cluster, we provide a homogeneous and unique set of low-metallicity, single-age fiducial isochrones. The cluster CMDs are best approximated by the Dartmouth isochrones for all clusters, except for NGC 419 where the Padova isochrones provided the best fit. Using Dartmouth isochrones we derive ages of 7.5 ± 0.5 Gyr (Lindsay 1), 6.5 ± 0.5 Gyr (Kron 3), 6 ± 0.5 Gyr (NGC 339), 6 ± 0.5 Gyr (NGC 416), and 6.5 ± 0.5 Gyr (Lindsay 38). The CMD of NGC 419 shows several main-sequence turnoffs, which belong to the cluster and to the SMC field. We thus derive an age range of 1.2-1.6 Gyr for NGC 419. We confirm that the SMC contains several intermediate-age populous star clusters with ages unlike those of the Large Magellanic Cloud and the Milky Way. Interestingly, our intermediate-age star clusters have a metallicity spread of ∼0.6 dex, which demonstrates that the SMC does not have a smooth, monotonic age-metallicity relation. We find an indication for centrally-concentrated blue straggler star candidates in NGC 416, while these are not present for the other clusters. Using the red clump magnitudes, we find that the closest cluster, NGC 419 (∼50 kpc), and the farthest cluster, Lindsay 38 (∼67 kpc), have a relative distance of ∼17 kpc, which confirms the large depth of the SMC. The three oldest SMC clusters (NGC 121, Lindsay 1, and Kron 3) lie in the northwestern part of the SMC, while the youngest

Energy Characteristics of Small Metal Clusters Containing Vacancies

Science.gov (United States)

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

2018-02-01

Self-consistent calculations of spatial distributions of electrons, potentials, and energies of dissociation, cohesion, vacancy formation, and electron attachment, as well as the ionization potential of solid Al N , Na N clusters ( N ≥ 254), and clusters containing a vacancy ( N ≥ 12) have been performed using a model of stable jellium. The contribution of a monovacancy to the energy of the cluster, the size dependences of the characteristics, and their asymptotic forms have been considered. The calculations have been performed on the SKIT-3 cluster at the Glushkov Institute of Cybernetics, National Academy of Sciences of Ukraine (Rpeak = 7.4 Tflops).

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 ...

GibbsCluster: unsupervised clustering and alignment of peptide sequences

DEFF Research Database (Denmark)

Andreatta, Massimo; Alvarez, Bruno; Nielsen, Morten

2017-01-01

motif characterizing each cluster. Several parameters are available to customize cluster analysis, including adjustable penalties for small clusters and overlapping groups and a trash cluster to remove outliers. As an example application, we used the server to deconvolute multiple specificities in large......-scale peptidome data generated by mass spectrometry. The server is available at http://www.cbs.dtu.dk/services/GibbsCluster-2.0....

Recognizing Single Collisions of PtCl6(2-) at Femtomolar Concentrations on Ultramicroelectrodes by Nucleating Electrocatalytic Clusters.

Science.gov (United States)

Dick, Jeffrey E; Bard, Allen J

2015-11-04

We report the electrodeposition of electrocatalytic clusters of platinum from femtomolar platinate solutions. An inert carbon fiber ultramicroelectrode (UME) was held at a potential where proton reduction was unfavorable on carbon but favorable on platinum in a 1 M sulfuric acid solution. Upon addition of femtomolar amounts of hexachloroplatinic acid, which will also reduce to Pt(0) at the applied potential on the carbon fiber UME, cathodic blips were observed in the amperometric i-t response. These blips correspond to the reduction of protons to molecular hydrogen at the small platinum clusters followed by a rapid deactivation likely due to hydrogen bubble formation. On average, these current spikes occur when five platinum atoms have been formed on the electrode, as determined by a comparative analysis of experimental cathodic blips and calculated hexachloroplatinate molecule collision frequencies.

Electronic and magnetic properties of small rhodium clusters

Energy Technology Data Exchange (ETDEWEB)

Soon, Yee Yeen; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

2015-04-24

We report a theoretical study of the electronic and magnetic properties of rhodium-atomic clusters. The lowest energy structures at the semi-empirical level of rhodium clusters are first obtained from a novel global-minimum search algorithm, known as PTMBHGA, where Gupta potential is used to describe the atomic interaction among the rhodium atoms. The structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof generalized gradient approximation. For the purpose of calculating the magnetic moment of a given cluster, we calculate the optimized structure as a function of the spin multiplicity within the DFT framework. The resultant magnetic moments with the lowest energies so obtained allow us to work out the magnetic moment as a function of cluster size. Rhodium atomic clusters are found to display a unique variation in the magnetic moment as the cluster size varies. However, Rh{sub 4} and Rh{sub 6} are found to be nonmagnetic. Electronic structures of the magnetic ground-state structures are also investigated within the DFT framework. The results are compared against those based on different theoretical approaches available in the literature.

Magnetism, structure and chemical order in small CoPd clusters: A first-principles study

KAUST Repository

Mokkath, Junais Habeeb

2014-01-01

The structural, electronic and magnetic properties of small ComPdn (N=m+n=8,m=0-N) nanoalloy clusters are studied in the framework of a generalized-gradient approximation to density-functional theory. The optimized cluster structures have a clear tendency to maximize the number of nearest-neighbor CoCo pairs. The magnetic order is found to be ferromagnetic-like (FM) for all the ground-state structures. Antiferromagnetic-like spin arrangements were found in some low-lying isomers. The average magnetic moment per atom μ̄N increases approximately linearly with Co content. A remarkable enhancement of the local Co moments is observed as a result of Pd doping. This is a consequence of the increase in the number of Co d holes, due to CoPd charge transfer, combined with the reduced local coordination. The influence of spin-orbit interactions on the cluster properties is also discussed. © 2013 Elsevier B.V.

Washington photometry of 14 intermediate-age to old star clusters in the Small Magellanic Cloud

Science.gov (United States)

Piatti, Andrés E.; Clariá, Juan J.; Bica, Eduardo; Geisler, Doug; Ahumada, Andrea V.; Girardi, Léo

2011-10-01

We present CCD photometry in the Washington system C, T1 and T2 passbands down to T1˜ 23 in the fields of L3, L28, HW 66, L100, HW 79, IC 1708, L106, L108, L109, NGC 643, L112, HW 84, HW 85 and HW 86, 14 Small Magellanic Cloud (SMC) clusters, most of them poorly studied objects. We measured T1 magnitudes and C-T1 and T1-T2 colours for a total of 213 516 stars spread throughout cluster areas of 14.7 × 14.7 arcmin2 each. We carried out an in-depth analysis of the field star contamination of the colour-magnitude diagrams (CMDs) and statistically cleaned the cluster CMDs. Based on the best fits of isochrones computed by the Padova group to the (T1, C-T1) CMDs, as well as from the δ(T1) index and the standard giant branch procedure, we derived ages and metallicities for the cluster sample. With the exception of IC 1708, a relatively metal-poor Hyades-age cluster, the remaining 13 objects are between intermediate and old age (from 1.0 to 6.3 Gyr), their [Fe/H] values ranging from -1.4 to -0.7 dex. By combining these results with others available in the literature, we compiled a sample of 43 well-known SMC clusters older than 1 Gyr, with which we produced a revised age distribution. We found that the present clusters' age distribution reveals two primary excesses of clusters at t˜ 2 and 5 Gyr, which engraves the SMC with clear signs of enhanced formation episodes at both ages. In addition, we found that from the birth of the SMC cluster system until approximately the first 4 Gyr of its lifetime, the cluster formation resembles that of a constant formation rate scenario.

Myeloid clusters are associated with a pro-metastatic environment and poor prognosis in smoking-related early stage non-small cell lung cancer.

Directory of Open Access Journals (Sweden)

Wang Zhang

Full Text Available This study aimed to understand the role of myeloid cell clusters in uninvolved regional lymph nodes from early stage non-small cell lung cancer patients.Uninvolved regional lymph node sections from 67 patients with stage I-III resected non-small cell lung cancer were immunostained to detect myeloid clusters, STAT3 activity and occult metastasis. Anthracosis intensity, myeloid cluster infiltration associated with anthracosis and pSTAT3 level were scored and correlated with patient survival. Multivariate Cox regression analysis was performed with prognostic variables. Human macrophages were used for in vitro nicotine treatment.CD68+ myeloid clusters associated with anthracosis and with an immunosuppressive and metastasis-promoting phenotype and elevated overall STAT3 activity were observed in uninvolved lymph nodes. In patients with a smoking history, myeloid cluster score significantly correlated with anthracosis intensity and pSTAT3 level (P<0.01. Nicotine activated STAT3 in macrophages in long-term culture. CD68+ myeloid clusters correlated and colocalized with occult metastasis. Myeloid cluster score was an independent prognostic factor (P = 0.049 and was associated with survival by Kaplan-Maier estimate in patients with a history of smoking (P = 0.055. The combination of myeloid cluster score with either lymph node stage or pSTAT3 level defined two populations with a significant difference in survival (P = 0.024 and P = 0.004, respectively.Myeloid clusters facilitate a pro-metastatic microenvironment in uninvolved regional lymph nodes and associate with occult metastasis in early stage non-small cell lung cancer. Myeloid cluster score is an independent prognostic factor for survival in patients with a history of smoking, and may present a novel method to inform therapy choices in the adjuvant setting. Further validation studies are warranted.

Carbon stars near the open clusters at the galactic lattitudes 4deg,5

International Nuclear Information System (INIS)

Alksnis, A.; Alksne, Z.; Platajs, I.

1977-01-01

By visual inspection of spectral photographs of two bands along the Milky Way of a general area more than 1000 sq. degrees 302 carbon stars have been identified, including 142 stars discovered at the Radioastrophysical observatory of the Academy of Sciences of the Latvian SSR and about 50 scattered clusters. Nine of the carbon stars occur less than three radii from seven scattered stars clusters

Vicinage forces between molecular and atomic fragments dissociated from small hydrogen clusters and their effects on energy distributions

International Nuclear Information System (INIS)

Barriga-Carrasco, Manuel D.; Garcia-Molina, Rafael

2003-01-01

In this paper we analyze the dynamic evolution of molecular and atomic fragments of small hydrogen clusters interacting with thin solid foils. We compare the vicinage forces, calculated within the dielectric formalism, for H + , H 0 , and H 2 + fragments. Using a molecular dynamics numerical code we determine the energy distribution of the fragments after interacting with the target. This distribution is compared to experimental results for protons coming from the fragmentation of v=2.02 a.u. H 2 + ions impinging on an aluminum foil; a fraction of neutral H 0 is needed to be included in the simulation to get a good agreement with the experimental results. The H 2 + energy spectra for v=5.42 a.u. H 3 + interacting with amorphous carbon is also determined. The asymmetry in the Coulomb peaks appearing in the energy spectra both experimentally and in our calculation is opposite for H 2 + than in H + ; kinematic effects and differences in the electronic stopping are enough to reproduce the difference in the alignment of H 2 + and H + fragments

Proximity gettering technology for advanced CMOS image sensors using carbon cluster ion-implantation technique. A review

Energy Technology Data Exchange (ETDEWEB)

Kurita, Kazunari; Kadono, Takeshi; Okuyama, Ryousuke; Shigemastu, Satoshi; Hirose, Ryo; Onaka-Masada, Ayumi; Koga, Yoshihiro; Okuda, Hidehiko [SUMCO Corporation, Saga (Japan)

2017-07-15

A new technique is described for manufacturing advanced silicon wafers with the highest capability yet reported for gettering transition metallic, oxygen, and hydrogen impurities in CMOS image sensor fabrication processes. Carbon and hydrogen elements are localized in the projection range of the silicon wafer by implantation of ion clusters from a hydrocarbon molecular gas source. Furthermore, these wafers can getter oxygen impurities out-diffused to device active regions from a Czochralski grown silicon wafer substrate to the carbon cluster ion projection range during heat treatment. Therefore, they can reduce the formation of transition metals and oxygen-related defects in the device active regions and improve electrical performance characteristics, such as the dark current, white spot defects, pn-junction leakage current, and image lag characteristics. The new technique enables the formation of high-gettering-capability sinks for transition metals, oxygen, and hydrogen impurities under device active regions of CMOS image sensors. The wafers formed by this technique have the potential to significantly improve electrical devices performance characteristics in advanced CMOS image sensors. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

A DFT study of the stability of SIAs and small SIA clusters in the vicinity of solute atoms in Fe

Science.gov (United States)

Becquart, C. S.; Ngayam Happy, R.; Olsson, P.; Domain, C.

2018-03-01

The energetics, defect volume and magnetic properties of single SIAs and small SIA clusters up to size 6 have been calculated by DFT for different configurations like the parallel 〈110〉 dumbbell, the non parallel 〈110〉 dumbbell and the C15 structure. The most stable configurations of each type have been further analyzed to determine the influence on their stability of various solute atoms (Ti, V, Cr, Mn, Co, Ni, Cu, Mo, W, Pd, Al, Si, P), relevant for steels used under irradiation. The results show that the presence of solute atoms does not change the relative stability order among SIA clusters. The small SIA clusters investigated can bind to both undersized and oversized solutes. Several descriptors have been considered to derive interesting trends from results. It appears that the local atomic volume available for the solute is the main physical quantity governing the binding energy evolution, whatever the solute type (undersized or oversized) and the cluster configuration (size and type).

Ligand-free gold atom clusters adsorbed on graphene nano sheets generated by oxidative laser fragmentation in water

Science.gov (United States)

Lau, Marcus; Haxhiaj, Ina; Wagener, Philipp; Intartaglia, Romuald; Brandi, Fernando; Nakamura, Junji; Barcikowski, Stephan

2014-08-01

Over three decades after the first synthesis of stabilized Au55-clusters many scientific questions about gold cluster properties are still unsolved and ligand-free colloidal clusters are difficult to fabricate. Here we present a novel route to produce ultra-small gold particles by using a green technique, the laser ablation and fragmentation in water, without using reductive or stabilizing agents at any step of the synthesis. For fabrication only a pulsed laser, a gold-target, pure water, sodium hydroxide and hydrogen peroxide are deployed. The particles are exemplarily hybridized to graphene supports showing that these carbon-free colloidal clusters might serve as versatile building blocks.

Enhanced ablation of small anodes in a carbon nanotube arc discharge

Science.gov (United States)

Raitses, Yevgeny; Fetterman, Abraham; Keidar, Michael

2008-11-01

An atmospheric pressure helium arc discharge is used for carbon nanotube synthesis. The arc discharge operates in an anodic mode with the ablating anode made from a graphite material. For such conditions, models predict the electron-repelling (negative) anode sheath. In the present experiments, the anode ablation rate is investigated as a function of the anode diameter. It is found that anomalously high ablation occurs for small anode diameters (Fetterman, Y. Raitses and M. Keidar, Carbon (2008).

Structural properties of small rhodium clusters

Energy Technology Data Exchange (ETDEWEB)

Soon, Yee Yeen; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

2015-04-24

We report a systematic study of the structural properties of rhodium clusters at the atomistic level. A novel global-minimum search algorithm, known as parallel tempering multicanonical basin hopping plus genetic algorithm (PTMBHGA), is used to obtain the geometrical structures with lowest minima at the semi-empirical level where Gupta potential is used to describe the atomic interaction among the rhodium atoms. These structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The structures are optimized for different spin multiplicities. The ones with lowest energies will be taken as ground-state structures. In most cases, we observe only minor changes in the geometry and bond length of the clusters as a result of DFT-level re-optimization. Only in some limited cases, the initial geometries obtained from the PTMBHGA are modified by the re-optimization. The variation of structural properties, such as ground-state geometry, symmetry and binding energy, with respect to the cluster size is studied and agreed well with other results available in the literature.

Contributions of distinct gold species to catalytic reactivity for carbon monoxide oxidation

Science.gov (United States)

Guo, Li-Wen; Du, Pei-Pei; Fu, Xin-Pu; Ma, Chao; Zeng, Jie; Si, Rui; Huang, Yu-Ying; Jia, Chun-Jiang; Zhang, Ya-Wen; Yan, Chun-Hua

2016-11-01

Small-size (carbon monoxide at room temperature, by the aid of in situ X-ray absorption fine structure analysis and in situ diffuse reflectance infrared Fourier transform spectroscopy. We find that the metallic gold component in clusters or particles plays a much more critical role as the active site than the cationic single-atom gold species for the room-temperature carbon monoxide oxidation reaction.

Theory of small atomic-like 2D dust clusters

International Nuclear Information System (INIS)

Amiranashvili, Sh.G.; Gousein-zade, N.G.; Tsytovich, V.N.

2002-01-01

In several experiments atom-like dust clusters with parabolic confining potential were observed [1-3]. Here we present a general theory of 2D clusters confined by (1/2)m dω 0 2 r2 potential with arbitrary pair interaction potential depending on the inter-dust distance. It describes the equilibrium conditions, normal modes, their frequencies and possible instabilities of clusters with arbitrary N number of grains. The mono-layer clusters can have 2N frequencies of oscillations in the cluster plane among which 3 modes are trivial (ω = 0 and double degenerate frequency of oscillation in the potential well). The 2N - 3 non-trivial modes are considered. For example, for square dust cluster with potential V(r) the equilibrium is described by ω 0 2 = -(4/m) [V'(√(2)R) + V'(2R)], the frequency of radial oscillations is ω2 = (16R2/m) [V''(√(2)R) + 2V''(2R)], the two single modes frequencies are ω2 (32R2/m)V''(2R); ω2 = (16R2/m)V''(√(2)r) and one double degenerated mode frequency is ω2 = (1/m) [V'√(2)R) - V'(2R) + 4R2V''(√(2)R)] where ' corresponds to the differentiation of the potential V(r) with respect to √(r). The general stability criterion was found and investigated for N ≥ 4. The pair interaction potential V(r) is considered as a sum of different attraction and repulsion terms , including that which describe the non-screened collective and non collective attraction, the screened non-Coulomb interaction and the non-screened repulsion. The collective non-screened potential causes the absence of equilibria at certain dust cluster sizes. For screened Coulomb potential Vc(r) = (Z d 2 e2αscr/r)exp(-r/λscr) the clusters with the size R are considered. The pentagon cluster is found to be stable for R < 3.3λscr and the clusters with N ≥ 6 are found to be always unstable. The measurements of the frequencies of the cluster modes, the thresholds of cluster equilibria and the stability of the clusters can be used for detection of the dust

Inner-shell spectroscopy and exchange interaction of Rydberg electrons bound by singly and doubly charged Kr and Xe atoms in small clusters

International Nuclear Information System (INIS)

Nagasaka, Masanari; Hatsui, Takaki; Setoyama, Hiroyuki; Ruehl, Eckart; Kosugi, Nobuhiro

2011-01-01

Surface-site resolved Kr 3d 5/2 -1 5p and 3d 5/2 -1 6p and Xe 4d 5/2 -1 6p and 4d 5/2 -1 7p Rydberg excited states in small van der Waals Kr and Xe clusters with a mean size of = 15 are investigated by X-ray absorption spectroscopy. Furthermore, surface-site resolved Kr 4s -2 5p, 4s -2 6p, and 4s -1 4p -1 5p shakeup-like Rydberg states in small Kr clusters are investigated by resonant Auger electron spectroscopy. The exchange interaction of the Rydberg electron with the surrounding atoms and the induced polarization of the surrounding atoms in the singly and doubly ionized atoms are deduced from the experimental spectra to analyze different surface-site contributions in small clusters, assuming that the corner, edge, face, and bulk sites have 3, 5-6, 8, and 12 nearest neighbor atoms. These energies are almost proportional to the number of the nearest neighbor atoms. The present analysis indicates that small Kr and Xe clusters with = 15 have an average or mixture structure between the fcc-like cubic and icosahedron-like spherical structures.

Carbon and energy taxes in a small and open country

Directory of Open Access Journals (Sweden)

S. Solaymani

2017-12-01

Full Text Available Malaysia, as a small and developing country, must reduce carbon emissions because the country is one of the top CO2-emitting countries in the ASEAN region. Therefore, the current study implements two environmental tax policies; carbon and energy taxes, in order to examine the impacts of these policies on the reduction of carbon emission in the whole of the economy by applying a computable general equilibrium model. Since the whole of the government revenue from these tax policies is transferred to all household and labor types through two schemes, a lump sum tax, and a labor tax, respectively, it is assumed that there is revenue neutrality in the model for the government. The findings from simulated scenarios indicate that the carbon tax policy is the more efficient policy for reducing CO2 emission, in both transferring schemes, while its impact on macroeconomic variables is almost lower than the equivalent energy tax. The carbon tax is more effective than the energy tax for Malaysia to achieve 40% carbon reduction target in comparison with its 2005 level. The carbon tax, compared to the energy tax, also leads to more decrease in consumption of fossil fuels. The carbon tax policy, in comparison with the energy tax, due to revenue recycling causes much more increase in the welfare of rural and urban households in Malaysia, especially the welfare of rural (lower income households.

Magnetism, structure and chemical order in small CoPd clusters: A first-principles study

Energy Technology Data Exchange (ETDEWEB)

Mokkath, Junais Habeeb, E-mail: Junais.Mokkath@kaust.edu.sa

2014-01-15

The structural, electronic and magnetic properties of small Co{sub m}Pd{sub n}(N=m+n=8,m=0−N) nanoalloy clusters are studied in the framework of a generalized-gradient approximation to density-functional theory. The optimized cluster structures have a clear tendency to maximize the number of nearest-neighbor CoCo pairs. The magnetic order is found to be ferromagnetic-like (FM) for all the ground-state structures. Antiferromagnetic-like spin arrangements were found in some low-lying isomers. The average magnetic moment per atom μ{sup ¯}{sub N} increases approximately linearly with Co content. A remarkable enhancement of the local Co moments is observed as a result of Pd doping. This is a consequence of the increase in the number of Co d holes, due to CoPd charge transfer, combined with the reduced local coordination. The influence of spin–orbit interactions on the cluster properties is also discussed. - Highlights: • This work analyses the structural and magnetic properties of CoPd nanoclusters. • The magnetic order is found to be ferromagnetic-like for all the ground-state structures. • The average magnetic moment per atom increases approximately linearly with Co content. • The influence of spin–orbit interactions on the cluster properties is discussed.

Intracluster superelastic scattering via sequential photodissociation in small HI clusters

International Nuclear Information System (INIS)

Chastaing, D.; Underwood, J.; Wittig, C.

2003-01-01

The photodissociation of expansion-cooled HI monomer by using 266 nm radiation yields H atoms having 12 830 and 5287 cm-1 of translational energy in the HI center-of-mass system for the I( 2 P 3/2 ) and I( 2 P 1/2 ) (i.e., I and I * , respectively) co-fragments. Irradiating HI clusters [i.e., (HI) n , with n=2 being the dominant cluster] with 266 nm radiation produces, among other things, some H atoms whose translational energies are peaked at 20 285 cm-1, which is 7455 cm-1 higher in energy than the more energetic of the monomer peaks. These very fast H atoms arise from sequential photodissociation within the clusters. Namely, a weakly bound I*·(HI) n-1 complex is first created by the photodissociation of an HI moiety within (HI) n , and then the photodissociation of a second HI moiety [within I*·(HI) n-1 ] produces a fast H atom that scatters from the nearby I*, in some cases deactivating it in the process. Thus, the latter superelastically scattered H atom acquires, as translational energy, nearly all of the I* energy (7603 cm-1). For example, for the dimer, the first dissociation event, (HI) 2 +hv→H+I(I*)·HI, is followed by I*·HI+hv→H superelastic +I-I. High quality potentials for the relevant HI excited states have been calculated recently, and coupling between 3 Π 0 + (which correlates with I * ) and 1 Π (which correlates with I) has been shown to be due to spin-rotation interaction. There is a high degree of separability between the photodissociation of the second HI moiety and the subsequent H+I * scattering (within a given cluster). This is due mainly to the shape of the 3 Π 0 + potential; specifically, it has a shallow well that persists to small r. The shape of the 3 Π 0 + potential is influenced by relativity; i.e., strong spin-orbit coupling maintains the I* spherical electron density to relatively small r. The 3 Π 0 + → 1 Π transition probabilities are calculated for H+I * collisions having different values of the collisional orbital

Ca II TRIPLET SPECTROSCOPY OF SMALL MAGELLANIC CLOUD RED GIANTS. I. ABUNDANCES AND VELOCITIES FOR A SAMPLE OF CLUSTERS

International Nuclear Information System (INIS)

Parisi, M. C.; Claria, J. J.; Grocholski, A. J.; Geisler, D.; Sarajedini, A.

2009-01-01

We have obtained near-infrared spectra covering the Ca II triplet lines for a large number of stars associated with 16 Small Magellanic Cloud (SMC) clusters using the VLT + FORS2. These data compose the largest available sample of SMC clusters with spectroscopically derived abundances and velocities. Our clusters span a wide range of ages and provide good areal coverage of the galaxy. Cluster members are selected using a combination of their positions relative to the cluster center as well as their location in the color-magnitude diagram, abundances, and radial velocities (RVs). We determine mean cluster velocities to typically 2.7 km s -1 and metallicities to 0.05 dex (random errors), from an average of 6.4 members per cluster. By combining our clusters with previously published results, we compile a sample of 25 clusters on a homogeneous metallicity scale and with relatively small metallicity errors, and thereby investigate the metallicity distribution, metallicity gradient, and age-metallicity relation (AMR) of the SMC cluster system. For all 25 clusters in our expanded sample, the mean metallicity [Fe/H] = -0.96 with σ = 0.19. The metallicity distribution may possibly be bimodal, with peaks at ∼-0.9 dex and -1.15 dex. Similar to the Large Magellanic Cloud (LMC), the SMC cluster system gives no indication of a radial metallicity gradient. However, intermediate age SMC clusters are both significantly more metal-poor and have a larger metallicity spread than their LMC counterparts. Our AMR shows evidence for three phases: a very early (>11 Gyr) phase in which the metallicity reached ∼-1.2 dex, a long intermediate phase from ∼10 to 3 Gyr in which the metallicity only slightly increased, and a final phase from 3 to 1 Gyr ago in which the rate of enrichment was substantially faster. We find good overall agreement with the model of Pagel and Tautvaisiene, which assumes a burst of star formation at 4 Gyr. Finally, we find that the mean RV of the cluster system

Iridium Clusters Encapsulated in Carbon Nanospheres as Nanocatalysts for Methylation of (Bio)Alcohols.

Science.gov (United States)

Liu, Qiang; Xu, Guoqiang; Wang, Zhendong; Liu, Xiaoran; Wang, Xicheng; Dong, Linlin; Mu, Xindong; Liu, Huizhou

2017-12-08

C-H methylation is an attractive chemical transformation for C-C bonds construction in organic chemistry, yet efficient methylation of readily available (bio)alcohols in water using methanol as sustainable C1 feedstock is limited. Herein, iridium nanocatalysts encapsulated in yolk-shell-structured mesoporous carbon nanospheres (Ir@YSMCNs) were synthesized for this transformation. Monodispersed Ir clusters (ca. 1.0 nm) were encapsulated in situ and spatially isolated within YSMCNs by a silica-assisted sol-gel emulsion strategy. A selection of (bio)alcohols (19 examples) was selectively methylated in aqueous phase with good-to-high yields over the developed Ir@YSMCNs. The improved catalytic efficiencies in terms of activity and selectivity together with the good stability and recyclability were contributable to the ultrasmall Ir clusters with oxidation chemical state as a consequence of the confinement effect of YSMCNs with interconnected nanostructures. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Use of the small gas proportional counters for the carbon-14 measurement of very small samples

International Nuclear Information System (INIS)

Sayre, E.V.; Harbottle, G.; Stoenner, R.W.; Otlet, R.L.; Evans, G.V.

1981-01-01

Two recent developments are: the first is the mass-spectrometric separation of 14 C and 12 C ions, followed by counting of the 14 C, while the second is the extension of conventional proportional counter operation, using CO 2 as counting gas, to very small counters and samples. Although the second method is slow (months of counting time are required for 10 mg of carbon) it does not require operator intervention and many samples may be counted simultaneously. Also, it costs only a fraction of the capital expense of an accelerator installation. The development, construction and operation of suitable small counters are described, and results of three actual dating studies involving milligram scale carbon samples will be given. None of these could have been carried out if conventional, gram-sized samples had been needed. New installations, based on the use of these counters, are under construction or in the planning stages. These are located at Brookhaven Laboratory, the National Bureau of Standards (USA) and Harwell (UK). The Harwell installation, which is in advanced stages of construction, will be described in outline. The main significance of the small-counter method is, that although it will not suffice to measure the smallest (much less than 10 mg) or oldest samples, it will permit existing radiocarbon laboratories to extend their capability considerably, in the direction of smaller samples, at modest expense

Clusters of atoms and molecules theory, experiment, and clusters of atoms

CERN Document Server

1994-01-01

Clusters of Atoms and Molecules is devoted to theoretical concepts and experimental techniques important in the rapidly expanding field of cluster science. Cluster properties are dicussed for clusteres composed of alkali metals, semiconductors, transition metals, carbon, oxides and halides of alkali metals, rare gases, and neutral molecules. The book is composed of several well-integrated treatments all prepared by experts. Each contribution starts out as simple as possible and ends with the latest results so that the book can serve as a text for a course, an introduction into the field, or as a reference book for the expert.

Extending the Compositional Range of Nanocasting in the Oxozirconium Cluster-Based Metal–Organic Framework NU-1000—A Comparative Structural Analysis

Energy Technology Data Exchange (ETDEWEB)

Zhao, Wenyang [Department; Wang, Zhao [Department; Malonzo, Camille D. [Department; Webber, Thomas E. [Department; Platero-Prats, Ana E. [X-ray; Sotomayor, Francisco [Quantachrome Instruments, 1900 Corporate; Vermeulen, Nicolaas A. [Department; Wang, Timothy C. [Department; Hupp, Joseph T. [Department; Farha, Omar K. [Department; Department; Penn, R. Lee [Department; Chapman, Karena W. [X-ray; Thommes, Matthias [Quantachrome Instruments, 1900 Corporate; Stein, Andreas [Department

2018-02-08

The process of nanocasting in metal-organic frameworks (MOFs) is a versatile approach to modify these porous materials by introducing supporting scaffolds. The nanocast scaffolds can stabilize metal-oxo clusters in MOFs at high temperatures and modulate their chemical environments. Here we demonstrate a range of nanocasting approaches in the MOF NU-1000, which contains hexanuclear oxozirconium clusters (denoted as Zr6 clusters) that are suitable for modification with other metals. We developed methods for introducing SiO2, TiO2, polymeric, and carbon scaffolds into the NU-1000 structure. The responses of NU-1000 towards different scaffold precursors were studied, including the effects on morphology, precursor distribution, and porosity after nanocasting. Upon removal of organic linkers in the MOF by calcination/pyrolysis at 500 °C or above, the Zr6 clusters remained accessible and maintained their Lewis acidity in SiO2 nanocast samples, whereas additional treatment was necessary for Zr6 clusters to become accessible in carbon nanocast samples. Aggregation of Zr6 clusters was largely prevented with SiO2 or carbon scaffolds even after thermal treatment at 500 °C or above. In the case of titania nanocasting, NU- 1000 crystals underwent a pseudomorphic transformation, in which Zr6 clusters reacted with titania to form small oxaggregates of a Zr/Ti mixed oxide with a local structure resembling that of ZrTi2O6. The ability to maintain high densities of discrete Lewis acidic Zr6 clusters on SiO2 or carbon supports at high temperatures provides a starting point for designing new thermally stable catalysts.

Cluster-collision frequency. II. Estimation of the collision rate

International Nuclear Information System (INIS)

Amadon, A.S.; Marlow, W.H.

1991-01-01

Gas-phase cluster-collision rates, including effects of cluster morphology and long-range intermolecular forces, are calculated. Identical pairs of icosahedral or dodecahedral carbon tetrachloride clusters of 13, 33, and 55 molecules in two different relative orientations were discussed in the preceding paper [Phys. Rev. A 43, 5483 (1991)]: long-range interaction energies were derived based upon (i) exact calculations of the iterated, or many-body, induced-dipole interaction energies for the clusters in two fixed relative orientations; and (ii) bulk, or continuum descriptions (Lifshitz--van der Waals theory), of spheres of corresponding masses and diameters. In this paper, collision rates are calculated according to an exact description of the rates for small spheres interacting via realistic potentials. Utilizing the interaction energies of the preceding paper, several estimates of the collision rates are given by treating the discrete clusters in fixed relative orientations, by computing rotationally averaged potentials for the discrete clusters, and by approximating the clusters as continuum spheres. For the discrete, highly symmetric clusters treated here, the rates using the rotationally averaged potentials closely approximate the fixed-orientation rates and the values of the intercluster potentials for cluster surface separations under 2 A have negligible effect on the overall collision rates. While the 13-molecule cluster-collision rate differs by 50% from the rate calculated as if the cluster were bulk matter, the two larger cluster-collision rates differ by less than 15% from the macroscopic rates, thereby indicating the transition of microscopic to macroscopic behavior

Penetration of Hydrogen clusters from 10 to 120 kev/u in carbon foils. Study of their slowing-down and charge distribution of emerging fragments

International Nuclear Information System (INIS)

Ray, E.M.

1991-06-01

This work is devoted to the experimental study of the interaction between fast (10 to 120 keV/p) hydrogen clusters with thin solid targets. First, we have studied the slowing-down of H n + (2≤n≤21) clusters through carbon foils. Up to date this had been made only with molecular ions. We obtain evidence for vicinage effects on the energy loss of proton-clusters. We show that for projectile energies larger than 50 keV/p, the energy loss of a proton in a cluster is enhanced when compared to that of an isolated proton of the same velocity. At lower incident energies, it is a decrease of the energy loss which is observed. The same effect is also observed in the energy lost in the entrance window of a surface barrier detector bombarded by clusters. This phenomenon is interpreted in terms of interferences between individual polarisation wakes induced by each proton of the cluster. In the second part, we propose an accurate method to study the charge state of the atomic fragments resulting from the dissociation of fast H n + (2≤n≤15) clusters through a carbon foil. This method gives also the distribution of the neutral atoms among the emerging fragments. These distributions are finally compared with binomial laws expected from independent particles

Electronic structures and thermochemical properties of the small silicon-doped boron clusters B(n)Si (n=1-7) and their anions.

Science.gov (United States)

Tai, Truong Ba; Kadłubański, Paweł; Roszak, Szczepan; Majumdar, Devashis; Leszczynski, Jerzy; Nguyen, Minh Tho

2011-11-18

We perform a systematic investigation on small silicon-doped boron clusters B(n)Si (n=1-7) in both neutral and anionic states using density functional (DFT) and coupled-cluster (CCSD(T)) theories. The global minima of these B(n)Si(0/-) clusters are characterized together with their growth mechanisms. The planar structures are dominant for small B(n)Si clusters with n≤5. The B(6)Si molecule represents a geometrical transition with a quasi-planar geometry, and the first 3D global minimum is found for the B(7)Si cluster. The small neutral B(n)Si clusters can be formed by substituting the single boron atom of B(n+1) by silicon. The Si atom prefers the external position of the skeleton and tends to form bonds with its two neighboring B atoms. The larger B(7)Si cluster is constructed by doping Si-atoms on the symmetry axis of the B(n) host, which leads to the bonding of the silicon to the ring boron atoms through a number of hyper-coordination. Calculations of the thermochemical properties of B(n)Si(0/-) clusters, such as binding energies (BE), heats of formation at 0 K (ΔH(f)(0)) and 298 K (ΔH(f)([298])), adiabatic (ADE) and vertical (VDE) detachment energies, and dissociation energies (D(e)), are performed using the high accuracy G4 and complete basis-set extrapolation (CCSD(T)/CBS) approaches. The differences of heats of formation (at 0 K) between the G4 and CBS approaches for the B(n)Si clusters vary in the range of 0.0-4.6 kcal mol(-1). The largest difference between two approaches for ADE values is 0.15 eV. Our theoretical predictions also indicate that the species B(2)Si, B(4)Si, B(3)Si(-) and B(7)Si(-) are systems with enhanced stability, exhibiting each a double (σ and π) aromaticity. B(5)Si(-) and B(6)Si are doubly antiaromatic (σ and π) with lower stability. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fragmentation of pure and hydrated clusters of 5Br-uracil by low energy carbon ions: observation of hydrated fragments

Czech Academy of Sciences Publication Activity Database

Castrovilli, M. C.; Markush, P.; Bolognesi, P.; Rousseau, P.; Maclot, S.; Cartoni, A.; Delaunay, R.; Domaracka, A.; Kočišek, Jaroslav; Huber, B. A.; Avaldi, L.

2017-01-01

Roč. 19, č. 30 (2017), s. 19807-19814 ISSN 1463-9076 Institutional support: RVO:61388955 Keywords : fragmentation * nano-hydrated 5BrU clusters * low energy carbon ions Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 4.123, year: 2016

Hydrogen bonding interaction of small acetaldehyde clusters studied with core-electron excitation spectroscopy in the oxygen K-edge region

Science.gov (United States)

Tabayashi, K.; Chohda, M.; Yamanaka, T.; Tsutsumi, Y.; Takahashi, O.; Yoshida, H.; Taniguchi, M.

2010-06-01

In order to examine inner-shell electron excitation spectra of molecular clusters with strong multipole interactions, excitation spectra and time-of-flight (TOF) fragment-mass spectra of small acetaldehyde (AA) clusters have been studied under the beam conditions. The TOF spectra at the oxygen K-edge region showed an intense growth of the protonated clusters, MnH+ (M=CH3CHO) in the cluster beams. "cluster-specific" excitation spectra could be generated by monitoring partial-ion-yields of the protonated clusters. The most intense band of O1s→π*CO was found to shift to a higher energy by 0.15 eV relative to the monomer band upon clusterization. X-ray absorption spectra (XAS) were also calculated for the representative dimer configurations using a computer modelling program based on the density functional theory. The XAS prediction for the most stable (non-planar) configuration was found to give a close comparison with the cluster-band shift observed. The band shift was interpreted as being due to the HOMO-LUMO interaction within the complex where a contribution of vibrationally blue-shifting hydrogen bonding could be identified.

Barriers to energy efficiency in small industry clusters: Multi-criteria-based prioritization using the analytic hierarchy process

International Nuclear Information System (INIS)

Nagesha, N.; Balachandra, P.

2006-01-01

The small scale industry (SSI) is an important component of Indian economy and a majority of SSI units tend to exist in geographical clusters. Energy efficiency is crucial for the survival and growth of energy intensive SSI clusters, not only to improve their competitiveness through cost reduction but also to minimize adverse environmental impacts. However, this is easier said than done due to the presence of a variety of barriers. The identification of relevant barriers and their appropriate prioritization in such clusters is a prerequisite to effectively tackle them. This paper identifies relevant barriers to energy efficiency and their dimensions in SSI clusters. Further, the barriers are prioritized based on the perceptions and experiences of entrepreneurs, the main stakeholders of SSIs, using the analytic hierarchy process (AHP). The field data from two energy intensive clusters of foundry and brick and tile in Karnataka (a state in India) reveal that the prioritization remained the same despite differences in the relative weights of barrier groups. The financial and economic barrier (FEB) and behavioural and personal barrier (BPB) have emerged as the top two impediments to energy efficiency improvements

Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

Energy Technology Data Exchange (ETDEWEB)

Peng, Bo; Govind, Niranjan; Apra, Edoardo; Klemm, Michael; Hammond, Jeff R.; Kowalski, Karol

2017-02-03

In this paper we apply equation-of-motion coupled cluster (EOMCC) methods in studies of vertical ionization potentials (IP) and electron affinities (EA) for sin- gled walled carbon nanotubes. EOMCC formulations for ionization potentials and electron affinities employing excitation manifolds spanned by single and double ex- citations (IP/EA-EOMCCSD) are used to study IPs and EAs of nanotubes as a function of nanotube length. Several armchair nanotubes corresponding to C20nH20 models with n = 2 - 6 have been used in benchmark calculations. In agreement with previous studies, we demonstrate that the electronegativity of C20nH20 systems remains, to a large extent, independent of nanotube length. We also compare IP/EA- EOMCCSD results with those obtained with the coupled cluster models with single and double excitations corrected by perturbative triples, CCSD(T), and density func- tional theory (DFT) using global and range-separated hybrid exchange-correlation functionals.

Motion control in double-walled carbon nanotube systems using a Stone-Thrower-Wales defect cluster

International Nuclear Information System (INIS)

Liu Ping; Zhang Yongwei

2010-01-01

The ability to control the motion of a single molecule will have an important impact in nano-mechanical systems. Multi-walled carbon nanotube systems, which have extremely low intertube friction and strong motion confinement, can form the basis for mechanically based motion control. We devise two molecular motion control units based on double-walled carbon nanotubes embedded with a Stone-Thrower-Wales defect cluster, and perform molecular dynamics simulations to determine the characteristics of these two control units. We show that one of the molecular control units is able to perform a logic operation on one logic input and produce three logic outputs, while the other is able to produce two logic outputs. Potential applications of the motion control units include molecular switches, shuttles and mechanically based logic devices.

Comparison between selenium and tellurium clusters

International Nuclear Information System (INIS)

Benamar, A.; Rayane, D.; Tribollet, B.; Broyer, M.; Melinon, P.

1991-01-01

Selenium and tellurium clusters are produced by the inert gas condensation technique. The mass spectra of both species are completely different and reveal different properties. In selenium, a periodicity of 6-7 is observed and may be interpreted by the binding energy between small cyclic molecules. Moreover, it was very difficult to obtained large clusters probably because the binding energy between these molecules is very small. In tellurium, these periodic structures do not exist and large clusters are easily obtained in nucleation conditions where only small selenium clusters are present. These results are discussed and a simple nucleation model is used to illustrate this different behavior. Finally these clusters properties are correlated to the bulk structure of both materials. (orig.)

Field emission characteristics of a small number of carbon fiber emitters

Directory of Open Access Journals (Sweden)

Wilkin W. Tang

2016-09-01

Full Text Available This paper reports an experiment that studies the emission characteristics of small number of field emitters. The experiment consists of nine carbon fibers in a square configuration. Experimental results show that the emission characteristics depend strongly on the separation between each emitter, providing evidence of the electric field screening effects. Our results indicate that as the separation between the emitters decreases, the emission current for a given voltage also decreases. The authors compare the experimental results to four carbon fiber emitters in a linear and square configurations as well as to two carbon fiber emitters in a paired array. Voltage-current traces show that the turn-on voltage is always larger for the nine carbon fiber emitters as compared to the two and four emitters in linear configurations, and approximately identical to the four emitters in a square configuration. The observations and analysis reported here, based on Fowler-Nordheim field emission theory, suggest the electric field screening effect depends critically on the number of emitters, the separation between them, and their overall geometric configuration.

Bonding in Mercury Molecules Described by the Normalized Elimination of the Small Component and Coupled Cluster Theory

NARCIS (Netherlands)

Cremer, Dieter; Kraka, Elfi; Filatov, Michael

2008-01-01

Bond dissociation energies (BDEs) of neutral HgX and cationic HgX(+) molecules range from less than a kcal mol(-1) to as much as 60 kcal mol(-1). Using NESCICCCSD(T) [normalized elimination of the small component and coupled-cluster theory with all single and double excitations and a perturbative

Cluster-specific small airway modeling for imaging-based CFD analysis of pulmonary air flow and particle deposition in COPD smokers

Science.gov (United States)

Haghighi, Babak; Choi, Jiwoong; Choi, Sanghun; Hoffman, Eric A.; Lin, Ching-Long

2017-11-01

Accurate modeling of small airway diameters in patients with chronic obstructive pulmonary disease (COPD) is a crucial step toward patient-specific CFD simulations of regional airflow and particle transport. We proposed to use computed tomography (CT) imaging-based cluster membership to identify structural characteristics of airways in each cluster and use them to develop cluster-specific airway diameter models. We analyzed 284 COPD smokers with airflow limitation, and 69 healthy controls. We used multiscale imaging-based cluster analysis (MICA) to classify smokers into 4 clusters. With representative cluster patients and healthy controls, we performed multiple regressions to quantify variation of airway diameters by generation as well as by cluster. The cluster 2 and 4 showed more diameter decrease as generation increases than other clusters. The cluster 4 had more rapid decreases of airway diameters in the upper lobes, while cluster 2 in the lower lobes. We then used these regression models to estimate airway diameters in CT unresolved regions to obtain pressure-volume hysteresis curves using a 1D resistance model. These 1D flow solutions can be used to provide the patient-specific boundary conditions for 3D CFD simulations in COPD patients. Support for this study was provided, in part, by NIH Grants U01-HL114494, R01-HL112986 and S10-RR022421.

Morphologies and ages of star cluster pairs and multiplets in the Small Magellanic Cloud

Science.gov (United States)

de Oliveira, M. R.; Dutra, C. M.; Bica, E.; Dottori, H.

2000-10-01

An isophotal atlas of 75 star cluster pairs and multiplets in the Small Magellanic Cloud is presented, comprising 176 objects. They are concentrated in the SMC main body. The isophotal contours were made from Digitized Sky Survey* images and showed relevant structural features possibly related to interactions in about 25% of the sample. Previous N-body simulations indicate that such shapes could be due to tidal tails, bridges or common envelopes. The diameter ratio between the members of a pair is preferentially in the range 1 - 2, with a peak at 1. The projected separation is in the range ~ 3 - 22 pc with a pronounced peak at ~ 13 pc. For 91 objects it was possible to derive ages from Colour-Magnitude Diagrams using the OGLE-II photometric survey. The cluster multiplets in general occur in OB stellar associations and/or HII region complexes. This indicates a common origin and suggests that multiplets coalesce into pairs or single clusters in a short time scale. Pairs in the SMC appear to be mostly coeval and consequently captures are a rare phenomenon. We find evidence that star cluster pairs and multiplets may have had an important role in the dynamical history of clusters presently seen as large single objects. The images in this study are based on photographic data obtained using the UK Schmidt Telescope, which was operated by the Royal Observatory Edinburgh, with funding from the UK Science and Engineering Research Council, until 1988 June, and thereafter by the Anglo-Australian Observatory. Original plate material is copyright by the Royal Observatory Edinburgh and the Anglo-Australian Observatory. The plates were processed into the present compressed digital form with their permission. The Digitized Sky Survey was produced at the Space Telescope Science Institute under US Government grant NAG W-2166.

Theoretical study of the structure, energetics, and dynamics of silicon and carbon systems using tight-binding approaches

International Nuclear Information System (INIS)

Xu, Chunhui.

1991-01-01

Semiempirical interatomic potentials are developed for silicon and carbon by modeling the total energy of the system using tight-binding approaches. The parameters of the models were obtained by fitting to results from accurate first-principles Local Density Functional calculations. Applications to the computation of phonons as a function of volume for diamond-structured silicon and carbon and the thermal expansions for silicon and diamond yields results which agree well with experiment. The physical origin of the negative thermal expansion observed in silicon is explained. A tight-binding total energy model is generated capable of describing carbon systems with a variety of atomic coordinations and topologies. The model reproduces the total energy versus volume curves of various carbon polytypes as well as phonons and elastic constants of diamond and graphite. The model has also been used in the molecular-dynamics simulation of the properties of carbon clusters. The calculated ground-state geometries of small clusters (C 2 --C 10 ) correlates well with results from accurate quantum chemical calculations, and the structural trend of clusters from C 2 to C 60 are investigated. 67 refs., 19 figs

Electronic and chemical properties of indium clusters

International Nuclear Information System (INIS)

Rayane, D.; Khardi, S.; Tribollet, B.; Broyer, M.; Melinon, P.; Cabaud, B.; Hoareau, A.

1989-01-01

Indium clusters are produced by the inert gas condensation technique. The ionization potentials are found higher for small clusters than for the Indium atom. This is explained by the p character of the bonding as in aluminium. Doubly charge clusters are also observed and fragmentation processes discussed. Finally small Indium clusters 3< n<9 are found very reactive with hydrocarbon. (orig.)

Cluster-to-cluster transformation among Au6, Au8 and Au11 nanoclusters.

Science.gov (United States)

Ren, Xiuqing; Fu, Junhong; Lin, Xinzhang; Fu, Xuemei; Yan, Jinghui; Wu, Ren'an; Liu, Chao; Huang, Jiahui

2018-05-22

We present the cluster-to-cluster transformations among three gold nanoclusters, [Au6(dppp)4]2+ (Au6), [Au8(dppp)4Cl2]2+ (Au8) and [Au11(dppp)5]3+ (Au11). The conversion process follows a rule that states that the transformation of a small cluster to a large cluster is achieved through an oxidation process with an oxidizing agent (H2O2) or with heating, while the conversion of a large cluster to a small one occurs through a reduction process with a reducing agent (NaBH4). All the reactions were monitored using UV-Vis spectroscopy and ESI-MS. This work may provide an alternative approach to the synthesis of novel gold nanoclusters and a further understanding of the structural transformation relationship of gold nanoclusters.

40 CFR Table 5 to Subpart Jjj of... - Carbon Monoxide Emission Limits for Existing Small Municipal Waste Combustion Units

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 8 2010-07-01 2010-07-01 false Carbon Monoxide Emission Limits for Existing Small Municipal Waste Combustion Units 5 Table 5 to Subpart JJJ of Part 62 Protection of... of Part 62—Carbon Monoxide Emission Limits for Existing Small Municipal Waste Combustion Units...

Small clusters: Between dynamics and thermodynamics

Energy Technology Data Exchange (ETDEWEB)

Berry, R S

1989-06-01

The relation between equilibrium properties and dynamical properties, and between the two kinds of descriptions, is explored by examining the dynamics of isomerization of argon clusters. The same general subject, from the viewpoint of ergodicity and chaos is examined through the fractal dimension of the trajectory in phase space and the Kolmogorov entropy.

Estimating dust production rate of carbon-rich stars in the Small Magellanic Cloud

Science.gov (United States)

Nanni, A.; Marigo, P.; Groenewegen, M. A. T.; Aringer, B.; Pastorelli, G.; Rubele, S.; Girardi, L.; Bressan, A.; Bladh, S.

We compute a grid of spectra describing dusty Circumstellar Envelopes of Thermally Pulsing Asymptotic Giant Branch carbon-rich stars by employing a physically grounded description for dust growth. The optical constants for carbon dust have been selected in order to reproduce simultaneously the most important color-color diagrams in the Near and Mid Infrared bands. We fit the Spectral Energy Distribution of ≈2000 carbon-rich in the Small Magellanic Cloud and we compute their total dust production rate. We compare our results with the ones in the literature. Different choices of the dust-to-gas ratio and outflow expansion velocity adopted in different works, yield, in some cases, a total dust budget about three times lower than the one derived from our scheme, with the same optical data set for carbon dust.

Bonded Joints with “Nano-Stitches”: Effect of Carbon Nanotubes on Load Capacity and Failure Modes

Directory of Open Access Journals (Sweden)

Henrique N. P. Oliva

Full Text Available Abstract Carbon nanotubes were employed as adhesive reinforcement/nano-stitches to aluminum bonded joints. The CNT addition to an epoxy adhesive not only lead to an increase on load capacity but it is also the most probable cause of the mixed failure mode (adhesive/cohesive. The damage evolution was described as the stiffness decrease and the failure mixed modes were related to the load capacity. Although the presence of CNT cluster were observed, in small concentrations (< 1.0 wt. %, these clusters acted as crack stoppers and lead to an increase on lap joint shear strength. The addition of 2.0 wt. % carbon nanotubes lead to an increase on load capacity of approximately 116.2 % when the results were compared against the single lap joints without carbon nanotubes.

Scale invariant SURF detector and automatic clustering segmentation for infrared small targets detection

Science.gov (United States)

Zhang, Haiying; Bai, Jiaojiao; Li, Zhengjie; Liu, Yan; Liu, Kunhong

2017-06-01

The detection and discrimination of infrared small dim targets is a challenge in automatic target recognition (ATR), because there is no salient information of size, shape and texture. Many researchers focus on mining more discriminative information of targets in temporal-spatial. However, such information may not be available with the change of imaging environments, and the targets size and intensity keep changing in different imaging distance. So in this paper, we propose a novel research scheme using density-based clustering and backtracking strategy. In this scheme, the speeded up robust feature (SURF) detector is applied to capture candidate targets in single frame at first. And then, these points are mapped into one frame, so that target traces form a local aggregation pattern. In order to isolate the targets from noises, a newly proposed density-based clustering algorithm, fast search and find of density peak (FSFDP for short), is employed to cluster targets by the spatial intensive distribution. Two important factors of the algorithm, percent and γ , are exploited fully to determine the clustering scale automatically, so as to extract the trace with highest clutter suppression ratio. And at the final step, a backtracking algorithm is designed to detect and discriminate target trace as well as to eliminate clutter. The consistence and continuity of the short-time target trajectory in temporal-spatial is incorporated into the bounding function to speed up the pruning. Compared with several state-of-arts methods, our algorithm is more effective for the dim targets with lower signal-to clutter ratio (SCR). Furthermore, it avoids constructing the candidate target trajectory searching space, so its time complexity is limited to a polynomial level. The extensive experimental results show that it has superior performance in probability of detection (Pd) and false alarm suppressing rate aiming at variety of complex backgrounds.

Carbon Stocks in the Small Estuarine Mangroves of Geza and Mtimbwani, Tanga, Tanzania

Directory of Open Access Journals (Sweden)

Edmond Alavaisha

2016-01-01

Full Text Available Mangrove forests offer important ecosystem services, including their high capacity for carbon sequestration and stocking. However, they face rapid degradation and loss of ecological resilience particularly at local scales due to human pressure. We conducted inventory of mangrove forests to characterise forest stand structure and estimate carbon stocks in the small estuarine mangroves of Geza and Mtimbwani in Tanga, Tanzania. Forest structure, above-ground carbon (AGC, and below-ground carbon (BGC were characterised. Soil carbon was estimated to 1 m depth using loss on ignition procedure. Six common mangrove species were identified dominated by Avicennia marina (Forsk. Vierh. and Rhizophora mucronata Lamarck. Forest stand density and basal area were 1740 stems ha−1 and 17.2 m2 ha−1 for Geza and 2334 stems ha−1 and 30.3 m2 ha−1 for Mtimbwani. Total ecosystem carbon stocks were 414.6 Mg C ha−1 for Geza and 684.9 Mg C ha−1 for Mtimbwani. Soil carbon contributed over 65% of these stocks, decreasing with depth. Mid zones of the mangrove stands had highest carbon stocks. These data demonstrate that studied mangroves are potential for carbon projects and provide the baseline for monitoring, reporting, and verification (MRV to support the projects.

Searching for Stable SinCn Clusters: Combination of Stochastic Potential Surface Search and Pseudopotential Plane-Wave Car-Parinello Simulated Annealing Simulations

Directory of Open Access Journals (Sweden)

Larry W. Burggraf

2013-07-01

Full Text Available To find low energy SinCn structures out of hundreds to thousands of isomers we have developed a general method to search for stable isomeric structures that combines Stochastic Potential Surface Search and Pseudopotential Plane-Wave Density Functional Theory Car-Parinello Molecular Dynamics simulated annealing (PSPW-CPMD-SA. We enhanced the Sunders stochastic search method to generate random cluster structures used as seed structures for PSPW-CPMD-SA simulations. This method ensures that each SA simulation samples a different potential surface region to find the regional minimum structure. By iterations of this automated, parallel process on a high performance computer we located hundreds to more than a thousand stable isomers for each SinCn cluster. Among these, five to 10 of the lowest energy isomers were further optimized using B3LYP/cc-pVTZ method. We applied this method to SinCn (n = 4–12 clusters and found the lowest energy structures, most not previously reported. By analyzing the bonding patterns of low energy structures of each SinCn cluster, we observed that carbon segregations tend to form condensed conjugated rings while Si connects to unsaturated bonds at the periphery of the carbon segregation as single atoms or clusters when n is small and when n is large a silicon network spans over the carbon segregation region.

Disintegration of swift carbon clusters during passage through matter

International Nuclear Information System (INIS)

Koch, K.; Otteken, D.; Tuszynski, W.; Seidl, M.; Voit, H.

2003-01-01

Thin luminescent foils covered upstream with layers of Formvar or gold of various thicknesses were bombarded with C 8 clusters with energies between 5 and 10 MeV. The C 8 induced relative luminescence yield Φ 8 increases with growing layer thickness and approaches smoothly the value 8Φ 1 , i.e., the luminescence yield induced by eight well-separated C 1 cluster constituents. This is a clear demonstration of the gradual separation between the cluster constituents during the passage of the cluster through the layers. The layer thickness necessary to separate cluster constituents far enough to act as independent atomic ions with respect to the luminescence process was calculated. The result is that Formvar layers with a thickness of about 1150 nm or ≅250-nm-thick gold layers are necessary to establish this mutual independence of the cluster constituents. Both calculated values agree roughly with the layer thickness obtained from an extrapolation of the experimental data

Gas phase synthesis of non-bundled, small diameter single-walled carbon nanotubes with near-armchair chiralities

Energy Technology Data Exchange (ETDEWEB)

Mustonen, K.; Laiho, P.; Kaskela, A.; Zhu, Z.; Reynaud, O.; Houbenov, N.; Tian, Y.; Jiang, H.; Kauppinen, E. I., E-mail: esko.kauppinen@aalto.fi [Department of Applied Physics, Aalto University School of Science, P.O. Box 15100, FI-00076 Aalto (Finland); Susi, T. [Faculty of Physics, University of Vienna, Boltzmanngasse 5, A-1090 Vienna (Austria); Nasibulin, A. G. [Department of Applied Physics, Aalto University School of Science, P.O. Box 15100, FI-00076 Aalto (Finland); Skolkovo Institute of Science and Technology, Nobel str. 3, 143026 (Russian Federation); Saint-Petersburg State Polytechnical University, 29 Polytechniheskaya st., St. Petersburg, 195251 (Russian Federation)

2015-07-06

We present a floating catalyst synthesis route for individual, i.e., non-bundled, small diameter single-walled carbon nanotubes (SWCNTs) with a narrow chiral angle distribution peaking at high chiralities near the armchair species. An ex situ spark discharge generator was used to form iron particles with geometric number mean diameters of 3–4 nm and fed into a laminar flow chemical vapour deposition reactor for the continuous synthesis of long and high-quality SWCNTs from ambient pressure carbon monoxide. The intensity ratio of G/D peaks in Raman spectra up to 48 and mean tube lengths up to 4 μm were observed. The chiral distributions, as directly determined by electron diffraction in the transmission electron microscope, clustered around the (n,m) indices (7,6), (8,6), (8,7), and (9,6), with up to 70% of tubes having chiral angles over 20°. The mean diameter of SWCNTs was reduced from 1.10 to 1.04 nm by decreasing the growth temperature from 880 to 750 °C, which simultaneously increased the fraction of semiconducting tubes from 67% to 80%. Limiting the nanotube gas phase number concentration to ∼10{sup 5 }cm{sup −3} prevented nanotube bundle formation that is due to collisions induced by Brownian diffusion. Up to 80% of 500 as-deposited tubes observed by atomic force and transmission electron microscopy were individual. Transparent conducting films deposited from these SWCNTs exhibited record low sheet resistances of 63 Ω/□ at 90% transparency for 550 nm light.

Industrial clusters and social networks and their impact on the performance of micro- and small-scale enterprises: evidence from the handloom sector in Ethiopia

NARCIS (Netherlands)

Ali, M.A.

2012-01-01

This study empirically investigates how clustering and social networks affect the performance of micro- and small-scale enterprises by looking at the evidence from Ethiopia. By contrasting the performance of clustered micro enterprises with that of dispersed ones, it was first shown that

Carbon nanotubes-based chemiresistive immunosensor for small molecules: detection of nitroaromatic explosives.

Science.gov (United States)

Park, Miso; Cella, Lakshmi N; Chen, Wilfred; Myung, Nosang V; Mulchandani, Ashok

2010-12-15

In recent years, there has been a growing focus on use of one-dimensional (1-D) nanostructures, such as carbon nanotubes and nanowires, as transducer elements for label-free chemiresistive/field-effect transistor biosensors as they provide label-free and high sensitivity detection. While research to-date has elucidated the power of carbon nanotubes- and other 1-D nanostructure-based field effect transistors immunosensors for large charged macromolecules such as proteins and viruses, their application to small uncharged or charged molecules has not been demonstrated. In this paper we report a single-walled carbon nanotubes (SWNTs)-based chemiresistive immunosensor for label-free, rapid, sensitive and selective detection of 2,4,6-trinitrotoluene (TNT), a small molecule. The newly developed immunosensor employed a displacement mode/format in which SWNTs network forming conduction channel of the sensor was first modified with trinitrophenyl (TNP), an analog of TNT, and then ligated with the anti-TNP single chain antibody. Upon exposure to TNT or its derivatives the bound antibodies were displaced producing a large change, several folds higher than the noise, in the resistance/conductance of SWNTs giving excellent limit of detection, sensitivity and selectivity. The sensor detected between 0.5 ppb and 5000 ppb TNT with good selectivity to other nitroaromatic explosives and demonstrated good accuracy for monitoring TNT in untreated environmental water matrix. We believe this new displacement format can be easily generalized to other one-dimensional nanostructure-based chemiresistive immuno/affinity-sensors for detecting small and/or uncharged molecules of interest in environmental monitoring and health care. Copyright © 2010 Elsevier B.V. All rights reserved.

Small clusters with anisotropic antiferromagnetic exchange in a magnetic field

International Nuclear Information System (INIS)

Parkinson, J B; Elliott, R J; Timonen, J

2004-01-01

We consider small symmetric clusters of magnetic atoms (spins) with anisotropic exchange interaction between the atoms in a magnetic field at zero temperature. The inclusion of the anisotropy leads to a wealth of different phases as a function of the applied magnetic field. These are not phases in the thermodynamic sense with critical properties but rather physical structures with different arrangements of the spins and hence different symmetries. We study the spatial symmetry of these phases, for the classical and quantum cases. Results are presented mainly for three frustrated systems, the triangle, the tetrahedron and the five-atom ring, which have many interesting features. In the classical limit we obtain phase diagrams in which some of the phase changes occur because of energy crossings and others due to energy bifurcations, corresponding to 'first-' and 'second-order' changes. In the quantum case we show how the symmetries of the states are related to the corresponding classical symmetries

Analytical Method for Carbon and Oxygen Isotope of Small Carbonate Samples with the GasBench Ⅱ-IRMS Device

Directory of Open Access Journals (Sweden)

LIANG Cui-cui

2015-01-01

Full Text Available An analytical method for measuring carbon and oxygen isotopic compositions of trace amount carbonate (＞15 μg was established by Delta V Advantage isotope Ratio MS coupled with GasBench Ⅱ. Different trace amount (5-50 μg carbonate standard samples (IAEA-CO-1 were measured by GasBench Ⅱ with 12 mL and 3.7 mL vials. When the weight of samples was less than 40 μg and it was acidified in 12 mL vials, most standard deviations of the δ13C and δ18O were more than 0.1‰, which couldn’t satisfied high-precision measurements. When the weight of samples was greater than 15 μg and it was acidified in 3.7 mL vials, standard deviations for the δ13C and δ18O were 0.01‰-0.07‰ and 0.01‰-0.08‰ respectively, which satisfied high-precision measurements. Therefore, small 3.7 mL vials were used to increase the concentration of carbon dioxide in headspace, carbonate samples even less as 15 μg can be analyzed routinely by a GasBench Ⅱ continuous-flow IRMS. Meanwhile, the linear relationship between sample’s weight and peak’s area was strong (R2＞0.993 2 and it can be used to determine the carbon content of carbonate samples.

In-situ small/wide-angle neutron scattering studies of the cluster structure in polyelectrolyte membrane for fuel cells

International Nuclear Information System (INIS)

Nakano, Tomohiro; Kaneko, Michiyo; Otomo, Toshiya; Kamiyama, Takashi; Sugiyama, Masaaki; Fukunaga, Toshiharu; Kanno, Ryoji; Yamamoto, Satoru; Hyodo, Shiaki

2007-01-01

Proton conductivity of Nafion membrane is varied by humidity and it has been thought to be affected by the cluster structure of the membrane. We applied Small-Angle Scattering technique under humidity-controlled atmosphere with X-ray (SAXS) and neutron (SANS) to clarify the relationship between the cluster structure and molecular structure in two types of Nafion membrane, N115 and NE151F, which have different equivalent weight (EW). The proton conductivity of N115 is higher than that of NE151F. By these two measurements, three different sized periodic structures were observed in the Nafion membrane. Contrast variation method (D/H=60/40, 75/25, 80/20, 90/10) was also applied in SANS experiments and it was suggested that two of three peaks are originated from two different sizes of water clusters. A distinguishing peak at q=0.2[A -1 ], which shifts to lower q region by humidity increase, was reproduced by a simulation of Dissipative Particle Dynamics (DPD): the shifts of the peak was interpreted as the swelling of cluster structure. The size of the cluster calculated from the peak position is positively correlated with the proton conductivity. Finally, the effect of EW on the proton conductivity of Nafion membrane was briefly discussed from the point of its cluster structure. (author)

Evaluation of process costs for small-scale carbon dioxide removal from natural gas. Topical report, September 1989-December 1989

International Nuclear Information System (INIS)

Changela, M.K.; Reading, G.J.; Echterhoff, L.W.

1991-08-01

The report establishes the cost of producing pipeline quality gas on a small scale from high carbon dioxide subquality natural gas. Two processing technologies are evaluated: conventional diethanolamine (DEA) absorption and membrane separation. Comparison of the established costs shows both capital and operating cost advantages for small-scale membrane applications. Membranes offer higher cost savings at low feed flow rates and high carbon dioxide feed contents. Membranes are produced in modules, thus they do not exhibit economies of scale. This works to their advantage for removing carbon dioxide on a small scale. Processing costs for amine systems are more sensitive to economies of scale, and thus decrease more rapidly than for membranes at higher feed flow rates. The report shows that membranes have a definite market niche within the natural gas processing arena. For economic reasons, membranes will likely become the technology of choice for small-scale systems that treat high carbon dioxide content natural gas streams. However, amines will continue to service large-scale systems and applications where deep carbon dioxide removal is required. A related report (GRI Report No. GRI-91/0093 entitled, 'Technical Evaluation of Hybrid Membrane/DEA Modeling') shows that hybrid systems, the integration of membranes and amines, also offer the potential to lower processing costs

How to estimate carbon sequestration on small forest tracts estimate carbon sequestration on small forest tracts

Science.gov (United States)

Coeli M. Hoover; Richard A. Birdsey; Linda S. Heath; Susan L. Stout

2000-01-01

International climate change agreements may allow carbon stored as a result of afforestation and reforestation to be used to offset CO2 emissions. Monitoring the carbon sequestered or released through forest management activities thus becomes important. Estimating forest carbon storage is feasible even for nonindustrial private forestland (NIPF)...

Deposition and Burial Efficiency of Terrestrial Organic Carbon Exported from Small Mountainous Rivers to the Continental Margin, Southwest of Taiwan

Science.gov (United States)

Hsu, F.; Lin, S.; Wang, C.; Huh, C.

2007-12-01

Terrestrial organic carbon exported from small mountainous river to the continental margin may play an important role in global carbon cycle and it?|s biogeochemical process. A huge amount of suspended materials from small rivers in southwestern Taiwan (104 million tons per year) could serve as major carbon source to the adjacent ocean. However, little is know concerning fate of this terrigenous organic carbon. The purpose of this study is to calculate flux of terrigenous organic carbon deposited in the continental margin, offshore southwestern Taiwan through investigating spatial variation of organic carbon content, organic carbon isotopic compositions, organic carbon deposition rate and burial efficiency. Results show that organic carbon compositions in sediment are strongly influenced by terrestrial material exported from small rivers in the region, Kaoping River, Tseng-wen River and Er-jan Rver. In addition, a major part of the terrestrial materials exported from the Kaoping River may bypass shelf region and transport directly into the deep sea (South China Sea) through the Kaoping Canyon. Organic carbon isotopic compositions with lighter carbon isotopic values are found near the Kaoping River and Tseng-wen River mouth and rapidly change from heavier to lighter values through shelf to slope. Patches of lighter organic carbon isotopic compositions with high organic carbon content are also found in areas west of Kaoping River mouth, near the Kaoshiung city. Furthermore, terrigenous organic carbons with lighter isotopic values are found in the Kaoping canyon. A total of 0.028 Mt/yr of terrestrial organic carbon was found in the study area, which represented only about 10 percent of all terrestrial organic carbon deposited in the study area. Majority (~90 percent) of the organic carbon exported from the Kaoping River maybe directly transported into the deep sea (South China Sea) and become a major source of organic carbon in the deep sea.

Effect of small addition of Cr on stability of retained austenite in high carbon steel

Energy Technology Data Exchange (ETDEWEB)

Hossain, Rumana; Pahlevani, Farshid, E-mail: f.pahlevani@unsw.edu.au; Sahajwalla, Veena

2017-03-15

High carbon steels with dual phase structures of martensite and austenite have considerable potential for industrial application in high abrasion environments due to their hardness, strength and relatively low cost. To design cost effective high carbon steels with superior properties, it is crucial to identify the effect of Chromium (Cr) on the stability of retained austenite (RA) and to fully understand its effect on solid-state phase transition. This study addresses this important knowledge gap. Using standard compression tests on bulk material, quantitative X-ray diffraction analysis, nano-indentation on individual austenitic grains, transmission electron microscopy and electron backscatter diffraction–based orientation microscopy techniques, the authors investigated the effect of Cr on the microstructure, transformation behaviour and mechanical stability of retained austenite in high carbon steel, with varying Cr contents. The results revealed that increasing the Cr %, altered the morphology of the RA and increased its stability, consequently, increasing the critical pressure for martensitic transformation. This study has critically addressed the elastoplastic behaviour of retained austenite – and provides a deep understanding of the effect of small additions of Cr on the metastable austenite of high carbon steel from the macro- to nano-level. Consequently, it paves the way for new applications for high carbon low alloy steels. - Highlights: • Effect of small addition of Cr on metastable austenite of high carbon steel from the macro- to nano-level • A multi-scale study of elastoplastic behaviour of retained austenite in high carbon steel • The mechanical stability of retained austenite during plastic deformation increased with increasing Cr content • Effect of grain boundary misorientation angle on hardness of individual retained austenite grains in high carbon steel.

TURBULENCE AND DYNAMO IN GALAXY CLUSTER MEDIUM: IMPLICATIONS ON THE ORIGIN OF CLUSTER MAGNETIC FIELDS

International Nuclear Information System (INIS)

Xu Hao; Collins, David C.; Norman, Michael L.; Li Hui; Li Shengtai

2009-01-01

We present self-consistent cosmological magnetohydrodynamic (MHD) simulations that simultaneously follow the formation of a galaxy cluster and the magnetic field ejection by an active galactic nucleus (AGN). We find that the magnetic fields ejected by the AGNs, though initially distributed in relatively small volumes, can be transported throughout the cluster and be further amplified by the intracluster medium (ICM) turbulence during the cluster formation process. The ICM turbulence is shown to be generated and sustained by the frequent mergers of smaller halos. Furthermore, a cluster-wide dynamo process is shown to exist in the ICM and amplify the magnetic field energy and flux. The total magnetic energy in the cluster can reach ∼10 61 erg while micro Gauss (μG) fields can distribute over ∼ Mpc scales throughout the whole cluster. This finding shows that magnetic fields from AGNs, being further amplified by the ICM turbulence through small-scale dynamo processes, can be the origin of cluster-wide magnetic fields.

CA II TRIPLET SPECTROSCOPY OF SMALL MAGELLANIC CLOUD RED GIANTS. III. ABUNDANCES AND VELOCITIES FOR A SAMPLE OF 14 CLUSTERS

Energy Technology Data Exchange (ETDEWEB)

Parisi, M. C.; Clariá, J. J.; Marcionni, N. [Observatorio Astronómico, Universidad Nacional de Córdoba, Laprida 854, Córdoba, CP 5000 (Argentina); Geisler, D.; Villanova, S. [Departamento de Astronomía, Universidad de Concepción Casilla 160-C, Concepción (Chile); Sarajedini, A. [Department of Astronomy, University of Florida P.O. Box 112055, Gainesville, FL 32611 (United States); Grocholski, A. J., E-mail: celeste@oac.uncor.edu, E-mail: claria@oac.uncor.edu, E-mail: nmarcionni@oac.uncor.edu, E-mail: dgeisler@astro-udec.cl, E-mail: svillanova@astro-udec.cl, E-mail: ata@astro.ufl.edu, E-mail: grocholski@phys.lsu.edu [Department of Physics and Astronomy, Louisiana State University 202 Nicholson Hall, Tower Drive, Baton Rouge, LA 70803-4001 (United States)

2015-05-15

We obtained spectra of red giants in 15 Small Magellanic Cloud (SMC) clusters in the region of the Ca ii lines with FORS2 on the Very Large Telescope. We determined the mean metallicity and radial velocity with mean errors of 0.05 dex and 2.6 km s{sup −1}, respectively, from a mean of 6.5 members per cluster. One cluster (B113) was too young for a reliable metallicity determination and was excluded from the sample. We combined the sample studied here with 15 clusters previously studied by us using the same technique, and with 7 clusters whose metallicities determined by other authors are on a scale similar to ours. This compilation of 36 clusters is the largest SMC cluster sample currently available with accurate and homogeneously determined metallicities. We found a high probability that the metallicity distribution is bimodal, with potential peaks at −1.1 and −0.8 dex. Our data show no strong evidence of a metallicity gradient in the SMC clusters, somewhat at odds with recent evidence from Ca ii triplet spectra of a large sample of field stars. This may be revealing possible differences in the chemical history of clusters and field stars. Our clusters show a significant dispersion of metallicities, whatever age is considered, which could be reflecting the lack of a unique age–metallicity relation in this galaxy. None of the chemical evolution models currently available in the literature satisfactorily represents the global chemical enrichment processes of SMC clusters.

Mechanism of electron attachment to van der Waals clusters: Application to carbon dioxide clusters

International Nuclear Information System (INIS)

Tsukada, M.; Shima, N.; Tsuneyuki, S.; Kageshima, H.; Kondow, T.

1987-01-01

A theory on the attachment of very slow electrons to van der Waals clusters was developed on the basis of the electronic structure theory, and was applied to clarify the mechanism of the collisional electron transfer from a high-Rydberg atom to a CO 2 cluster. The strong coupled electron--phonon model is found to afford a reasonable mechanism of the attachment. The equilibrium geometry of (CO 2 )/sub N/ (2≤N≤13) clusters are determined and their vertical affinity levels are obtained by the DV-X α-transition state method. Using this information, as well as some plausible assumptions on the values of the coupling constants, the attachment cross section σ is evaluated as a function of the energy of the incident electron. The theory predicts the existence of the threshold cluster size for the attachment and a sharp decrease of σ with the energy, which are consistent with the experimental results

Determination of ionization energies of small silicon clusters with vacuum?ultraviolet (VUV) radiation

Energy Technology Data Exchange (ETDEWEB)

Kostko, Oleg; Leone, Stephen R.; Duncan, Michael A.; Ahmed, Musahid

2009-09-23

In this work we report on single photon vacuum ultraviolet photoionization of small silicon clusters (n=1-7) produced via laser ablation of Si. The adiabatic ionization energies (AIE) are extracted from experimental photoionization efficiency (PIE) curves with the help of Frank?Condon simulations, used to interpret the shape and onset of the PIE curves. The obtained AIEs are (all energies are in eV): Si (8.13+-0.05), Si2 (7.92+-0.05), Si3 (8.12+-0.05), Si4 (8.2+-0.1), Si5 (7.96+-0.07), Si6 (7.8+-0.1), and Si7 (7.8+-0.1). Most of the experimental AIE values are in good agreement with ab initio electronic structure calculations. To explain observed deviations between the experimental and theoretical AIEs for Si4 and Si6, a theoretical search of different isomers of these species is performed. Electronic structure calculations aid in the interpretation of the a2PIu state of Si2+ dimer in the PIE spectrum. Time dependent density functional theory (TD-DFT) calculations are performed to reveal the energies of electronically excited states in the cations for a number of Si clusters.

Computational Design of Clusters for Catalysis

Science.gov (United States)

Jimenez-Izal, Elisa; Alexandrova, Anastassia N.

2018-04-01

When small clusters are studied in chemical physics or physical chemistry, one perhaps thinks of the fundamental aspects of cluster electronic structure, or precision spectroscopy in ultracold molecular beams. However, small clusters are also of interest in catalysis, where the cold ground state or an isolated cluster may not even be the right starting point. Instead, the big question is: What happens to cluster-based catalysts under real conditions of catalysis, such as high temperature and coverage with reagents? Myriads of metastable cluster states become accessible, the entire system is dynamic, and catalysis may be driven by rare sites present only under those conditions. Activity, selectivity, and stability are highly dependent on size, composition, shape, support, and environment. To probe and master cluster catalysis, sophisticated tools are being developed for precision synthesis, operando measurements, and multiscale modeling. This review intends to tell the messy story of clusters in catalysis.

Searching for stable Si(n)C(n) clusters: combination of stochastic potential surface search and pseudopotential plane-wave Car-Parinello simulated annealing simulations.

Science.gov (United States)

Duan, Xiaofeng F; Burggraf, Larry W; Huang, Lingyu

2013-07-22

To find low energy Si(n)C(n) structures out of hundreds to thousands of isomers we have developed a general method to search for stable isomeric structures that combines Stochastic Potential Surface Search and Pseudopotential Plane-Wave Density Functional Theory Car-Parinello Molecular Dynamics simulated annealing (PSPW-CPMD-SA). We enhanced the Sunders stochastic search method to generate random cluster structures used as seed structures for PSPW-CPMD-SA simulations. This method ensures that each SA simulation samples a different potential surface region to find the regional minimum structure. By iterations of this automated, parallel process on a high performance computer we located hundreds to more than a thousand stable isomers for each Si(n)C(n) cluster. Among these, five to 10 of the lowest energy isomers were further optimized using B3LYP/cc-pVTZ method. We applied this method to Si(n)C(n) (n = 4-12) clusters and found the lowest energy structures, most not previously reported. By analyzing the bonding patterns of low energy structures of each Si(n)C(n) cluster, we observed that carbon segregations tend to form condensed conjugated rings while Si connects to unsaturated bonds at the periphery of the carbon segregation as single atoms or clusters when n is small and when n is large a silicon network spans over the carbon segregation region.

Similarities and Differences Between Atomic Nuclei and Clusters: Toward a Unified Development of Cluster Science. Proceedings

International Nuclear Information System (INIS)

Abe, Y.; Arai, I.; Lee, S.; Yabana, K.

1998-01-01

These proceedings represent papers presented at the symposium on Similarities and Differences Between Atomic Nuclei and Clusters held in Tsukuba, Japan in July, 1997. A wide range of topics were covered including the quantum and thermal properties of free clusters to high energy impacts of clusters on solid surfaces. Fullerenes and carbon clusters chemistry was discussed in some detail. This symposium brought together scientists from many disciplines: nuclear and solid state physicists, chemists, and material scientists. There are 62 papers in the proceedings and 3 have been abstracted for the Energy Science and Technology database

Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains.

Science.gov (United States)

Liu, Chun-Sheng; An, Hui; Guo, Ling-Ju; Zeng, Zhi; Ju, Xin

2011-01-14

The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H(2) on the H-terminated chain, we show that two Li (Na) atoms each capping one end of the odd- or even-numbered carbon chain can hold ten H(2) molecules with optimal binding energies for room temperature storage. The hybridization of the Li 2p states with the H(2)σ orbitals contributes to the H(2) adsorption. However, the binding mechanism of the H(2) molecules on Na arises only from the polarization interaction between the charged Na atom and the H(2). Interestingly, additional H(2) molecules can be bound to the carbon atoms at the chain ends due to the charge transfer between Li 2s2p (Na 3s) and C 2p states. More importantly, dimerization of these isolated metal-capped chains does not affect the hydrogen binding energy significantly. In addition, a single chain can be stabilized effectively by the C(60) fullerenes termination. With a hydrogen uptake of ∼10 wt.% on Li-coated C(60)-C(n)-C(60) (n = 5, 8), the Li(12)C(60)-C(n)-Li(12)C(60) complex, keeping the number of adsorbed H(2) molecules per Li and stabilizing the dispersion of individual Li atoms, can serve as better building blocks of polymers than the (Li(12)C(60))(2) dimer. These findings suggest a new route to design cluster-assembled hydrogen storage materials based on terminated sp carbon chains.

Determination of the structures of small gold clusters on stepped magnesia by density functional calculations.

Science.gov (United States)

Damianos, Konstantina; Ferrando, Riccardo

2012-02-21

The structural modifications of small supported gold clusters caused by realistic surface defects (steps) in the MgO(001) support are investigated by computational methods. The most stable gold cluster structures on a stepped MgO(001) surface are searched for in the size range up to 24 Au atoms, and locally optimized by density-functional calculations. Several structural motifs are found within energy differences of 1 eV: inclined leaflets, arched leaflets, pyramidal hollow cages and compact structures. We show that the interaction with the step clearly modifies the structures with respect to adsorption on the flat defect-free surface. We find that leaflet structures clearly dominate for smaller sizes. These leaflets are either inclined and quasi-horizontal, or arched, at variance with the case of the flat surface in which vertical leaflets prevail. With increasing cluster size pyramidal hollow cages begin to compete against leaflet structures. Cage structures become more and more favourable as size increases. The only exception is size 20, at which the tetrahedron is found as the most stable isomer. This tetrahedron is however quite distorted. The comparison of two different exchange-correlation functionals (Perdew-Burke-Ernzerhof and local density approximation) show the same qualitative trends. This journal is © The Royal Society of Chemistry 2012

Structure and properties of small sodium clusters

DEFF Research Database (Denmark)

Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

2002-01-01

and the results of other theoretical work. We have systematically calculated the optimized geometries of neutral and singly charged sodium clusters having up to 20 atoms, their multipole moments (dipole and quadrupole), static polarizabilities, binding energies per atom, ionization potentials, and frequencies...

77 FR 21734 - Certain Small Diameter Carbon and Alloy Seamless Standard, Line, and Pressure Pipe From Romania...

Science.gov (United States)

2012-04-11

... DEPARTMENT OF COMMERCE International Trade Administration [A-485-805] Certain Small Diameter Carbon and Alloy Seamless Standard, Line, and Pressure Pipe From Romania: Extension of Time Limit for... diameter carbon and alloy seamless standard, line and pressure pipe from Romania for the period August 1...

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

Understanding responsible innovation in small producers’ clusters in Northern Vietnam : A grounded theory approach to globalization and poverty alleviation

NARCIS (Netherlands)

Voeten, J.J.

2012-01-01

The PhD thesis explores new economic dynamics within poor small producers’ clusters in craft villages in northern Vietnam; a country in full economic swing after market economy reforms and opening up to the world. The central research question of the thesis - positioned in current debates about

The correlation functions for the clustering of galaxies and Abell clusters

International Nuclear Information System (INIS)

Jones, B.J.T.; Jones, J.E.; Copenhagen Univ.

1985-01-01

The difference in amplitudes between the galaxy-galaxy correlation function and the correlation function between Abell clusters is a consequence of two facts. Firstly, most Abell clusters with z<0.08 lie in a relatively small volume of the sampled space, and secondly, the fraction of galaxies lying in Abell clusters differs considerably inside and outside of this volume. (The Abell clusters are confined to a smaller volume of space than are the galaxies.) We discuss the implications of this interpretation of the clustering correlation functions and present a simple model showing how such a situation may arise quite naturally in standard theories for galaxy formation. (orig.)

40 CFR Table 5 to Subpart Bbbb of... - Model Rule-Carbon Monoxide Emission Limits for Existing Small Municipal Waste Combustion Units

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 6 2010-07-01 2010-07-01 false Model Rule-Carbon Monoxide Emission... BBBB of Part 60—Model Rule—Carbon Monoxide Emission Limits for Existing Small Municipal Waste... PERFORMANCE FOR NEW STATIONARY SOURCES Emission Guidelines and Compliance Times for Small Municipal Waste...

Carbon nanotube growth from catalytic nano-clusters formed by hot-ion-implantation into the SiO{sub 2}/Si interface

Energy Technology Data Exchange (ETDEWEB)

Hoshino, Yasushi, E-mail: yhoshino@kanagawa-u.ac.jp [Department of Information Sciences, Kanagawa University, 2946 Tsuchiya, Hiratsuka, Kanagawa 259-1293 (Japan); Arima, Hiroki; Yokoyama, Ai; Saito, Yasunao; Nakata, Jyoji [Department of Information Sciences, Kanagawa University, 2946 Tsuchiya, Hiratsuka, Kanagawa 259-1293 (Japan)

2012-07-01

We have studied growth of chirality-controlled carbon nanotubes (CNTs) from hot-implantation-formed catalytic nano-clusters in a thermally grown SiO{sub 2}/Si substrate. This procedure has the advantage of high controllability of the diameter and the number of clusters by optimizing the conditions of the ion implantation. In the present study, Co{sup +} ions with ion dose of 8 Multiplication-Sign 10{sup 16} cm{sup -2} are implanted in the vicinity of the SiO{sub 2}/Si interface at 300 Degree-Sign C temperature. The implanted Co atoms located in the SiO{sub 2} layer has an amorphous-like structure with a cluster diameter of several nm. In contrast, implanted Co atoms in the Si substrate are found to take a cobalt silicide structure, confirmed by the high-resolution image of transmission electron microscope. CNTs are grown by microwave-plasma-enhanced chemical vapor deposition. We have confirmed a large amount of vertically-aligned multi-walled CNTs from the Co nano-clusters formed by the hot-ion-implantation near the SiO{sub 2}/Si interface.

Carbon-shell-constrained silicon cluster derived from Al-Si alloy as long-cycling life lithium ion batteries anode

Science.gov (United States)

Su, Junming; Zhang, Congcong; Chen, Xiang; Liu, Siyang; Huang, Tao; Yu, Aishui

2018-03-01

Although silicon is the most promising anode material for Li-ion batteries, large volume expansion during lithiation and delithiation is the main obstacle limiting the commercial application of silicon anodes. There are two ways to alleviate volume expansion and prevent further pulverization of a Si anode: fabrication of a rational nanostructure possessing void spaces and uniform distribution of the conducting sites, without a good balance effect in mitigating the limiting factors and enhancing battery performance. In this paper, we propose a novel nanostructure - a carbon-shell-constrained Si cluster (Si/C shell) with both adequate void space and good distribution of electrical contact sites to guarantee homogeneous lithiation in the initial cycle. Benefiting from the ability to maintain electrical conductivity of the outer carbon shell, even after cluster fragmentation, the Si/C shell synthesized from low-cost commercial Al-Si alloy spheres can deliver 0.03% capacity loss from 100th to 1000th cycles at a current density of 1 A g-1. The Si/C shell sample with the dual functional structure mentioned above can also maintain its own nanostructure during cycling and deliver excellent rate performance. It is a concise and scalable strategy which can simplify the preparation of other alloy anode materials for Li-ion batteries.

Influence of reactive gas admixture on transition metal cluster nucleation in a gas aggregation cluster source

Science.gov (United States)

Peter, Tilo; Polonskyi, Oleksandr; Gojdka, Björn; Mohammad Ahadi, Amir; Strunskus, Thomas; Zaporojtchenko, Vladimir; Biederman, Hynek; Faupel, Franz

2012-12-01

We quantitatively assessed the influence of reactive gases on the formation processes of transition metal clusters in a gas aggregation cluster source. A cluster source based on a 2 in. magnetron is used to study the production rate of titanium and cobalt clusters. Argon served as working gas for the DC magnetron discharge, and a small amount of reactive gas (oxygen and nitrogen) is added to promote reactive cluster formation. We found that the cluster production rate depends strongly on the reactive gas concentration for very small amounts of reactive gas (less than 0.1% of total working gas), and no cluster formation takes place in the absence of reactive species. The influence of discharge power, reactive gas concentration, and working gas pressure are investigated using a quartz micro balance in a time resolved manner. The strong influence of reactive gas is explained by a more efficient formation of nucleation seeds for metal-oxide or nitride than for pure metal.

77 FR 67336 - Certain Small Diameter Carbon and Alloy Seamless Standard, Line and Pressure Pipe From Romania...

Science.gov (United States)

2012-11-09

... Carbon and Alloy Seamless Standard, Line and Pressure Pipe From Romania: Final Results of Antidumping... alloy seamless standard, line and pressure pipe from Romania. The period of review is August 1, 2010..., line and pressure pipe from Romania. See Certain Small Diameter Carbon and Alloy Seamless Standard...

The Distribution and Ages of Star Clusters in the Small Magellanic Cloud: Constraints on the Interaction History of the Magellanic Clouds

Science.gov (United States)

Bitsakis, Theodoros; González-Lópezlira, R. A.; Bonfini, P.; Bruzual, G.; Maravelias, G.; Zaritsky, D.; Charlot, S.; Ramírez-Siordia, V. H.

2018-02-01

We present a new study of the spatial distribution and ages of the star clusters in the Small Magellanic Cloud (SMC). To detect and estimate the ages of the star clusters we rely on the new fully automated method developed by Bitsakis et al. Our code detects 1319 star clusters in the central 18 deg2 of the SMC we surveyed (1108 of which have never been reported before). The age distribution of those clusters suggests enhanced cluster formation around 240 Myr ago. It also implies significant differences in the cluster distribution of the bar with respect to the rest of the galaxy, with the younger clusters being predominantly located in the bar. Having used the same setup, and data from the same surveys as for our previous study of the LMC, we are able to robustly compare the cluster properties between the two galaxies. Our results suggest that the bulk of the clusters in both galaxies were formed approximately 300 Myr ago, probably during a direct collision between the two galaxies. On the other hand, the locations of the young (≤50 Myr) clusters in both Magellanic Clouds, found where their bars join the H I arms, suggest that cluster formation in those regions is a result of internal dynamical processes. Finally, we discuss the potential causes of the apparent outside-in quenching of cluster formation that we observe in the SMC. Our findings are consistent with an evolutionary scheme where the interactions between the Magellanic Clouds constitute the major mechanism driving their overall evolution.

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

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.

Spin magnetic moments from single atoms to small Cr clusters

Energy Technology Data Exchange (ETDEWEB)

Boeglin, C.; Decker, R.; Bulou, H.; Scheurer, F.; Chado, I. [IPCMS-GSI - UMR 7504, 67037 Strasbourg Cedex (France); Ohresser, P. [LURE, 91405 Orsay (France); Dhesi, S.S. [ESRF, BP 220, 38043 Grenoble Cedex (France); Present permanent address: Diamond Light Source, Chilton, Didcot OX11 0QX (United Kingdom); Gaudry, E. [LMCP, 4, place Jussieu, 75252 Paris (France); Lazarovits, B. [CCMS, T.U. Vienna, Gumpendorfstr. 1a, 1060 Wien (Austria)

2005-07-01

Morphology studies at the first stages of the growth of Cr/Au(111) are reported and compared to the magnetic properties of the nanostructures. We analyze by Scanning Tunneling Microscopy and Low Energy Electron Diffraction the Cr clusters growth between 200 K and 300 K. In the early stages of the growth the morphology of the clusters shows monoatomic high islands located at the kinks of the herringbone reconstructed Au(111) surface. By X-ray Magnetic Circular Dichroism performed on the Cr L{sub 2,3} edges it is shown that the temperature dependent morphology strongly influences the magnetic properties of the Cr clusters. We show that in the sub-monolayer regime Cr clusters are antiferromagnetic and paramagnetic when the size reaches the atomic limit. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

The age distributions of clusters and field stars in the Small Magellanic Cloud — implications for star formation histories

NARCIS (Netherlands)

Kruijssen, J.M.D.|info:eu-repo/dai/nl/325799911; Lamers, H.J.G.L.M.|info:eu-repo/dai/nl/072834870

2008-01-01

Differences between the inferred star formation histories (SFHs) of star clusters and field stars seem to suggest distinct star formation processes for the two. The Small Magellanic Cloud (SMC) is an example of a galaxy where such a discrepancy is observed. We model the observed age distributions of

Thermodynamics of small clusters of atoms: A molecular dynamics simulation

DEFF Research Database (Denmark)

Damgaard Kristensen, W.; Jensen, E. J.; Cotterill, Rodney M J

1974-01-01

The thermodynamic properties of clusters containing 55, 135, and 429 atoms have been calculated using the molecular dynamics method. Structural and vibrational properties of the clusters were examined at different temperatures in both the solid and the liquid phase. The nature of the melting...... transition was investigated, and a number of properties, such as melting temperature, latent heat of melting, and premelting phenomena, were found to vary with cluster size. These properties were also found to depend on the structure of the solid phase. In this phase the configuration of lowest free energy...

Functionalization of carbon nanotubes with silver clusters

International Nuclear Information System (INIS)

Cveticanin, Jelena; Krkljes, Aleksandra; Kacarevic-Popovic, Zorica; Mitric, Miodrag; Rakocevic, Zlatko; Trpkov, Djordje; Neskovic, Olivera

2010-01-01

In this paper, an advanced method of one-step functionalization of single and multi walled carbon nanotubes (SWCNTs and MWCNTs) using γ-irradiation was described. Two synthesis procedures, related with different reduction species, were employed. For the first time, poly(vinyl alcohol) PVA is successfully utilized as a source to reduce silver (Ag) metal ions without having any additional reducing agents to obtain Ag nanoparticles on CNTs. The decoration of carbon nanotubes with Ag nanoparticles takes place through anchoring of (PVA) on nanotube's surface. Optical properties of as-prepared samples and mechanism responsible for the functionalization of carbon nanotubes were investigated using UV-vis and FTIR spectroscopy, respectively. Decorated carbon nanotubes were visualized using microscopic techniques: transmission electron microscopy and scanning tunneling microscopy. Also, the presence of Ag on the nanotubes was confirmed using energy dispersive X-ray spectroscopy. This simple and effective method of making a carbon nanotube type of composites is of interest not only for an application in various areas of technology and biology, but for investigation of the potential of radiation technology for nanoengineering of materials.

Evasion of CO2 and dissolved carbon in river waters of three small catchments in an area occupied by small family farms in the eastern Amazon

Directory of Open Access Journals (Sweden)

Maria Beatriz Silva da Rosa

2017-08-01

Full Text Available CO2 effluxes from streams and rivers have been hypothesized to be a critical pathway of carbon flow from the biosphere back to the atmosphere. This study was conducted in three small Amazonian catchments to evaluate carbon evasion and dynamics, where land-use change has occurred on small family-farms. Monthly field campaigns were conducted from June 2006 to May 2007 in the Cumaru (CM, Pachibá (PB and São João (SJ streams. Electrical conductivity, pH, temperature, and dissolved oxygen measurements were done in situ, while water samples were collected to determine dissolved organic carbon (DOC and dissolved inorganic carbon (DIC concentrations, as well as carbon dioxide partial pressures (pCO2 and CO2 evasion fluxes. Instantaneous discharge measured by a current meter was used to calculate DOC fluxes. Considering all the sites, DOC, DIC, pCO2, and CO2 flux measurements ranged as follows, respectively: 0.27 - 12.13 mg L-1; 3.5 - 38.9 mg L-1; 2,265 - 26,974 ppm; and 3.39 - 75.35 μmol m-2 s-1. DOC annual flux estimates for CM, SJ and PB were, respectively, 281, 245, and 169 kg C ha-1. CO2 evasion fluxes had an average of 22.70 ± 1.67 μmol m-2 s-1. These CO2 evasion fluxes per unit area were similar to those measured for major Amazonian rivers, thus confirming our hypothesis that small streams can evade substantial quantities of CO2. As secondary vegetation is abundant as a result of family farming management in the region, we conclude that this vegetation can be a major driver of an abundant carbon cycle.

Membership determination of open clusters based on a spectral clustering method

Science.gov (United States)

Gao, Xin-Hua

2018-06-01

We present a spectral clustering (SC) method aimed at segregating reliable members of open clusters in multi-dimensional space. The SC method is a non-parametric clustering technique that performs cluster division using eigenvectors of the similarity matrix; no prior knowledge of the clusters is required. This method is more flexible in dealing with multi-dimensional data compared to other methods of membership determination. We use this method to segregate the cluster members of five open clusters (Hyades, Coma Ber, Pleiades, Praesepe, and NGC 188) in five-dimensional space; fairly clean cluster members are obtained. We find that the SC method can capture a small number of cluster members (weak signal) from a large number of field stars (heavy noise). Based on these cluster members, we compute the mean proper motions and distances for the Hyades, Coma Ber, Pleiades, and Praesepe clusters, and our results are in general quite consistent with the results derived by other authors. The test results indicate that the SC method is highly suitable for segregating cluster members of open clusters based on high-precision multi-dimensional astrometric data such as Gaia data.

Integral Ring Carbon-Carbon Piston

Science.gov (United States)

Northam, G. Burton (Inventor)

1999-01-01

An improved structure for a reciprocating internal combustion engine or compressor piston fabricate from carbon-carbon composite materials is disclosed. An integral ring carbon-carbon composite piston, disclosed herein, reduces the need for piston rings and for small clearances by providing a small flexible, integral component around the piston that allows for variation in clearance due to manufacturing tolerances, distortion due to pressure and thermal loads, and variations in thermal expansion differences between the piston and cylinder liner.

Adsorption of small NaCl clusters on surfaces of silicon nanostructures

International Nuclear Information System (INIS)

Amsler, Maximilian; Alireza Ghasemi, S; Goedecker, Stefan; Neelov, Alexey; Genovese, Luigi

2009-01-01

We have studied possible adsorption geometries of neutral NaCl clusters on the disordered surface of a large silicon model tip used in non-contact atomic force microscopy. The minima hopping method was used to determine low energy model tip configurations as well as ground state geometries of isolated NaCl clusters. The combined system was treated with density functional theory. Alkali halides have proven to be strong structure seekers and tend to form highly stable ground state configurations whenever possible. The favored adsorption geometry for four Na and four Cl atoms was found to be an adsorption of four NaCl dimers due to the formation of Cl-Si bonds. However, for larger NaCl clusters, the increasing energy required to dissociate the cluster into NaCl dimers suggests that adsorption of whole clusters in their isolated ground state configuration is preferred.

Surface species formed by the adsorption and dissociation of water molecules on Ru(0001) surface containing a small coverage of carbon atoms studied by scanning tunneling microscopy

Energy Technology Data Exchange (ETDEWEB)

Dept of Materials Science and Engineering UCB; Dept of Applied Science and Technology, UCB; Institut de Ciencia de Materials de Barcelona, Barcelona, Spain; Instituto de Ciencia de Materiales de Madrid, Madrid, Spain; Department of Mechanical Engineering, Yale University; Salmeron, Miquel; Shimizu, Tomoko K.; Mugarza, Aitor; Cerda, Jorge I.; Heyde, Markus; Qi, Yabing; Schwarz, Udo D.; Ogletree, D. Frank; Salmeron, Miquel

2008-04-26

The adsorption and dissociation of water on a Ru(0001) surface containing a small amount ({le} 3 %) of carbon impurities was studied by scanning tunneling microscopy (STM). Various surface species are formed depending on the temperature. These include molecular H{sub 2}O, H{sub 2}O-C complexes, H, O, OH and CH. Clusters of either pure H{sub 2}O or mixed H{sub 2}O-OH species are also formed. Each of these species produces a characteristic contrast in the STM images and can be identified by experiment and by ab initio total energy calculations coupled with STM image simulations. Manipulation of individual species via excitation of vibrational modes with the tunneling electrons has been used as supporting evidence.

Investigation of the cluster structure in aqueous suspensions of nanodiamonds by small-angle neutron scattering

International Nuclear Information System (INIS)

Bulavin, L.A.; Tomchuk, O.V.; Avdeev, M.V.

2015-01-01

The paper presents the results of the structural study of various types of the water-detonation nanodiamond liquid systems, which are obtained by small-angle scattering of thermal neutrons. It was shown that in the mass fraction range (0.3/1.8) % the experimental spectra are well described by a two-level model of unified exponential/power-law approach. The resulting structural parameters allowed us to estimate the aggregation number in the studied systems. Sizes of the nanodiamond particles and their clusters are found as well as the fractal dimension of the latter

Enabling frameworks for low-carbon technology transfer to small emerging economies: Analysis of ten case studies in Chile

International Nuclear Information System (INIS)

Pueyo, Ana

2013-01-01

Technology transfer is crucial to reduce the carbon intensity of developing countries. Enabling frameworks need to be in place to allow foreign technologies to flow, to be absorbed and to bring about technological change in the recipient country. This paper contributes to identifying these enabling factors by analysing 10 case studies of low-carbon technology transfer processes based in Chile. Our findings show the importance of strong economic and institutional fundamentals, a sound knowledge base, a sizable and stable demand and a functioning local industry. Policy recommendations are derived to improve the penetration of foreign low-carbon technologies in developing countries, focusing on the particularities of small and medium emerging economies. - Highlights: ► We analyse 10 case studies of low carbon technology transfer to Chile. ► We identify enablers of technology transfer to developing countries. ► We provide policy recommendations focusing on small and medium economies.

Small Launch Vehicle Design Approaches: Clustered Cores Compared with Multi-Stage Inline Concepts

Science.gov (United States)

Waters, Eric D.; Beers, Benjamin; Esther, Elizabeth; Philips, Alan; Threet, Grady E., Jr.

2013-01-01

In an effort to better define small launch vehicle design options two approaches were investigated from the small launch vehicle trade space. The primary focus was to evaluate a clustered common core design against a purpose built inline vehicle. Both designs focused on liquid oxygen (LOX) and rocket propellant grade kerosene (RP-1) stages with the terminal stage later evaluated as a LOX/methane (CH4) stage. A series of performance optimization runs were done in order to minimize gross liftoff weight (GLOW) including alternative thrust levels, delivery altitude for payload, vehicle length to diameter ratio, alternative engine feed systems, re-evaluation of mass growth allowances, passive versus active guidance systems, and rail and tower launch methods. Additionally manufacturability, cost, and operations also play a large role in the benefits and detriments for each design. Presented here is the Advanced Concepts Office's Earth to Orbit Launch Team methodology and high level discussion of the performance trades and trends of both small launch vehicle solutions along with design philosophies that shaped both concepts. Without putting forth a decree stating one approach is better than the other; this discussion is meant to educate the community at large and let the reader determine which architecture is truly the most economical; since each path has such a unique set of limitations and potential payoffs.

Fragmentation of cluster ions produced by electron impact ionization

International Nuclear Information System (INIS)

Parajuli, R.

2001-12-01

By studying fragmentation of dimer and cluster ions produced by electron impact ionization of a neutral cluster beam, it is possible to elucidate structure, stability and energetics of these species and the dynamics of the corresponding decay reactions. Fragmentation of carbon cluster ions formed from C 6 0 fullerenes, rare gas cluster ions and dimer ions and simple molecular cluster ions (oxygen and nitrogen) and dimer ions have been studied in this thesis using a high resolution two sector field mass spectrometer of reversed geometry and a NIER type electron impact ion source. Spontaneous decay reactions of triply and quadruply charged C 4 0 z + and C 4 1 z + cluster ions which are formed from C 6 0 fullerenes by electron impact ionization have been analyzed. A new but very weak decay reaction for the even-sized carbon clusters ions is observed, namely loss of C 3 . The odd-sized clusters ions preferentially decay by loss of carbon atoms and, to a lesser degree, trimers. A weak signal due to C 2 loss is observed for C 4 1 3 + ion. These decay channels are discussed in terms of the geometric structure of these metastable, relatively cold cluster ions. Measurements on metastable fragmentation of mass selected rare gas cluster ions (Ne, Ar, Kr) which are produced by electron impact ionization of a neutral rare gas cluster beam have been carried out. From the shape of the fragment ion peaks (MIKE scan technique) information about the distribution of kinetic energy that is released in the decay reaction can be deduced. In this study, the peak shape observed for cluster ions with sizes larger than five is Gaussian and thus from the peak width the mean kinetic energy release of the corresponding decay reactions can be calculated. Using finite heat bath theory, the binding energies of the decaying cluster ions are calculated from these data and have been compared to data in the literature where available. In addition to the decay reactions of cluster ions the metastable

Magnetic behavior of clusters of ferromagnetic transition metals

DEFF Research Database (Denmark)

Khanna, S. N.; Linderoth, Søren

1991-01-01

The effective magnetic moments of small iron and cobalt clusters have been calculated by assuming that the clusters undergo superparamagnetic relaxation. The effective moments per atom are found to be much below the bulk values, even at low temperatures (100 K). They increase with particle size a...... moments in small clusters compared to bulk as being due to melting of surface spins....

Mass Distribution in Galaxy Cluster Cores

Energy Technology Data Exchange (ETDEWEB)

Hogan, M. T.; McNamara, B. R.; Pulido, F.; Vantyghem, A. N. [Department of Physics and Astronomy, University of Waterloo, Waterloo, ON, N2L 3G1 (Canada); Nulsen, P. E. J. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Russell, H. R. [Institute of Astronomy, Madingley Road, Cambridge CB3 0HA (United Kingdom); Edge, A. C. [Centre for Extragalactic Astronomy, Department of Physics, Durham University, Durham DH1 3LE (United Kingdom); Main, R. A., E-mail: m4hogan@uwaterloo.ca [Canadian Institute for Theoretical Astrophysics, University of Toronto, 60 St. George Street, Toronto, ON, M5S 3H8 (Canada)

2017-03-01

Many processes within galaxy clusters, such as those believed to govern the onset of thermally unstable cooling and active galactic nucleus feedback, are dependent upon local dynamical timescales. However, accurate mapping of the mass distribution within individual clusters is challenging, particularly toward cluster centers where the total mass budget has substantial radially dependent contributions from the stellar ( M {sub *}), gas ( M {sub gas}), and dark matter ( M {sub DM}) components. In this paper we use a small sample of galaxy clusters with deep Chandra observations and good ancillary tracers of their gravitating mass at both large and small radii to develop a method for determining mass profiles that span a wide radial range and extend down into the central galaxy. We also consider potential observational pitfalls in understanding cooling in hot cluster atmospheres, and find tentative evidence for a relationship between the radial extent of cooling X-ray gas and nebular H α emission in cool-core clusters. At large radii the entropy profiles of our clusters agree with the baseline power law of K ∝ r {sup 1.1} expected from gravity alone. At smaller radii our entropy profiles become shallower but continue with a power law of the form K ∝ r {sup 0.67} down to our resolution limit. Among this small sample of cool-core clusters we therefore find no support for the existence of a central flat “entropy floor.”.

Effect of tin doping on oxygen- and carbon-related defects in Czochralski silicon

International Nuclear Information System (INIS)

Chroneos, A.; Londos, C. A.; Sgourou, E. N.

2011-01-01

Experimental and theoretical techniques are used to investigate the impact of tin doping on the formation and the thermal stability of oxygen- and carbon-related defects in electron-irradiated Czochralski silicon. The results verify previous reports that Sn doping reduces the formation of the VO defect and suppresses its conversion to the VO 2 defect. Within experimental accuracy, a small delay in the growth of the VO 2 defect is observed. Regarding carbon-related defects, it is determined that Sn doping leads to a reduction in the formation of the C i O i , C i C s , and C i O i (Si I ) defects although an increase in their thermal stability is observed. The impact of strain induced in the lattice by the larger tin substitutional atoms, as well as their association with intrinsic defects and carbon impurities, can be considered as an explanation to account for the above observations. The density functional theory calculations are used to study the interaction of tin with lattice vacancies and oxygen- and carbon-related clusters. Both experimental and theoretical results demonstrate that tin co-doping is an efficient defect engineering strategy to suppress detrimental effects because of the presence of oxygen- and carbon-related defect clusters in devices.

Self-organized formation of metal-carbon nanostructures by hyperthermal ion deposition

Energy Technology Data Exchange (ETDEWEB)

Hannstein, I.K.

2006-04-26

The quasi-simultaneous deposition of mass-selected hyperthermal carbon and metal ions results in a variety of interesting film morphologies, depending on the metal used and the deposition conditions. The observed features are of the order of a few nanometres and are therefore interesting for future potential applications in the various fields of nanotechnology. The present study focuses on the structural analysis of amorphous carbon films containing either copper, silver, gold, or iron using amongst others Rutherford Backscattering Spectroscopy, High Resolution Transmission Electron Microscopy, and Energy Dispersive X-Ray Spectroscopy. The film morphologies found are as follows: copper-containing films consist of copper nanoclusters with sizes ranging from about 3 to 9 nm uniformly distributed throughout the amorphous carbon matrix. The cluster size hereby rises with the copper content of the films. The silver containing films decompose into a pure amorphous carbon film with silver agglomerates at the surface. Both, the gold- and the iron-containing films show a multilayer structure of metal-rich layers with higher cluster density separated by metal-depleted amorphous carbon layers. The layer distances are of the order of up to 15 nm in the case of gold-carbon films and 7 nm in the case of iron-carbon films. The formation of theses different structures cannot be treated in the context of conventional self-organization mechanisms basing upon thermal diffusion and equilibrium thermodynamics. Instead, an ion-induced atomic transport, sputtering effects, and the stability of small metal clusters were taken into account in order to model the structure formation processes. A similar multilayer morphology was recently also reported in the literature for metal-carbon films grown by magnetron sputtering techniques. In order to investigate, whether the mechanisms are the same as in the case of the ion beam deposited films described above, first experiments were conducted

Cluster protein structures using recurrence quantification analysis on coordinates of alpha-carbon atoms of proteins

International Nuclear Information System (INIS)

Zhou Yu; Yu Zuguo; Anh, Vo

2007-01-01

The 3-dimensional coordinates of alpha-carbon atoms of proteins are used to distinguish the protein structural classes based on recurrence quantification analysis (RQA). We consider two independent variables from RQA of coordinates of alpha-carbon atoms, %determ1 and %determ2, which were defined by Webber et al. [C.L. Webber Jr., A. Giuliani, J.P. Zbilut, A. Colosimo, Proteins Struct. Funct. Genet. 44 (2001) 292]. The variable %determ2 is used to define two new variables, %determ2 1 and %determ2 2 . Then three variables %determ1, %determ2 1 and %determ2 2 are used to construct a 3-dimensional variable space. Each protein is represented by a point in this variable space. The points corresponding to proteins from the α, β, α+β and α/β structural classes position into different areas in this variable space. In order to give a quantitative assessment of our clustering on the selected proteins, Fisher's discriminant algorithm is used. Numerical results indicate that the discriminant accuracies are very high and satisfactory

Improving the Eco-Efficiency of High Performance Computing Clusters Using EECluster

Directory of Open Access Journals (Sweden)

Alberto Cocaña-Fernández

2016-03-01

Full Text Available As data and supercomputing centres increase their performance to improve service quality and target more ambitious challenges every day, their carbon footprint also continues to grow, and has already reached the magnitude of the aviation industry. Also, high power consumptions are building up to a remarkable bottleneck for the expansion of these infrastructures in economic terms due to the unavailability of sufficient energy sources. A substantial part of the problem is caused by current energy consumptions of High Performance Computing (HPC clusters. To alleviate this situation, we present in this work EECluster, a tool that integrates with multiple open-source Resource Management Systems to significantly reduce the carbon footprint of clusters by improving their energy efficiency. EECluster implements a dynamic power management mechanism based on Computational Intelligence techniques by learning a set of rules through multi-criteria evolutionary algorithms. This approach enables cluster operators to find the optimal balance between a reduction in the cluster energy consumptions, service quality, and number of reconfigurations. Experimental studies using both synthetic and actual workloads from a real world cluster support the adoption of this tool to reduce the carbon footprint of HPC clusters.

Multum in Parvo: Explorations with a Small Bag of Carbon Dioxide

Directory of Open Access Journals (Sweden)

EJM Campbell

2001-01-01

Full Text Available A collection of 12 papers published between 1957 and 1972 are revisited. The papers had a common theme of the use of rebreathing carbon dioxide and explored a variety of topics in respiratory physiology. The first study established a method for the noninvasive and indirect estimation of arterial carbon dioxide pressure that was suitable for the routine clinical monitoring of respiratory failure and whose clinical utility remains to this day, but which also provided observations that were the stimulus for the studies that followed. The rate of rise in the partial pressure of carbon dioxide (PCO2 during rebreathing led to an analysis of body carbon dioxide storage capacity. Knowledge of carbon dioxide storage led to a method for quantifying lactate production in exercise without the need for blood sampling. The changes in ventilation that accompanied the increase in PCO2 provided the basis for a rapid method for measuring aspects of breathing control (Read's method, which was later modified to measure the ventilatory response to hypoxia. The physiology of breath-holding was explored through observations of the fall in breath-holding time as PCO2 climbed. Rebreathing also allowed increases in voluntary ventilation to be achieved without the development of alkalosis, leading to studies of maximal voluntary ventilation and respiratory muscle fatigue. Equilibration of PCO2 during rebreathing was used to measure mixed venous PCO2 during exercise and develop an integrated approach to the physiology of exercise in health and disease; alveolar-arterial disequilibrium in PCO2 during exercise was uncovered. Equilibration of PCO2, as well as PO2, during rebreathing of carbon dioxide and nitrogen gas mixtures showed different time courses of venous gases at the onset of exercise. Starting with the rebreathing of carbon dioxide in oxygen mixtures in a small rubber bag, an astonishing range of topics in respiratory physiology was explored, with observations

Advanced carbon-based material C60 modification using partially ionized cluster and energetic beams

International Nuclear Information System (INIS)

Du Yuancheng; Ren Zhongmin; Ning Zhifeng; Xu Ning; Li Fuming

1997-01-01

Two processes have been undertaken using Partially ionized cluster deposition (PICBD) and energetic ion bombardment beams deposition (IBD) respectively. C 60 films deposited by PICBD at V=0 and 65 V, which result in highly textured close-packed structure in orientation (110) and being more polycrystalline respectively, the resistance of C 60 films to oxygen diffusion contamination will be improved. In the case of PICBD, the ionized C 60 soccer-balls molecules in the evaporation beams will be fragmented in collision with the substrate under the elevated accelerating fields Va. As a new synthetic IBD processing, two low energy (400 and 1000 eV) nitrogen ion beams have been used to bombard C 60 films to synthesize the carbon nitride films

Photochemistry in rare gas clusters

International Nuclear Information System (INIS)

Moeller, T.; Haeften, K. von; Pietrowski, R. von

1999-01-01

In this contribution photochemical processes in pure rare gas clusters will be discussed. The relaxation dynamics of electronically excited He clusters is investigated with luminescence spectroscopy. After electronic excitation of He clusters many sharp lines are observed in the visible and infrared spectral range which can be attributed to He atoms and molecules desorbing from the cluster. It turns out that the desorption of electronically excited He atoms and molecules is an important decay channel. The findings for He clusters are compared with results for Ar clusters. While desorption of electronically excited He atoms is observed for all clusters containing up to several thousand atoms a corresponding process in Ar clusters is only observed for very small clusters (N<10). (orig.)

Photochemistry in rare gas clusters

Energy Technology Data Exchange (ETDEWEB)

Moeller, T.; Haeften, K. von; Pietrowski, R. von [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Hamburger Synchrotronstrahlungslabor; Laarman, T. [Universitaet Hamburg, II. Institut fuer Experimentalphysik, Luruper Chaussee 149, D-22761 Hamburg (Germany)

1999-12-01

In this contribution photochemical processes in pure rare gas clusters will be discussed. The relaxation dynamics of electronically excited He clusters is investigated with luminescence spectroscopy. After electronic excitation of He clusters many sharp lines are observed in the visible and infrared spectral range which can be attributed to He atoms and molecules desorbing from the cluster. It turns out that the desorption of electronically excited He atoms and molecules is an important decay channel. The findings for He clusters are compared with results for Ar clusters. While desorption of electronically excited He atoms is observed for all clusters containing up to several thousand atoms a corresponding process in Ar clusters is only observed for very small clusters (N<10). (orig.)

PRAMANA Cluster radioactivity in xenon isotopes

Indian Academy of Sciences (India)

exotic decay or cluster radioactivity was first predicted by sandulescu et al [1] in. 1980 on the basis of ... separator by 58Ni(58Ni, 2n) reaction and carbon clusters were searched for by means of solid state nuclear ..... Lett. 55, 582 (1985). [22] D N Poenaru, W Greiner, K Depta, M Ivascu, D Mazilu and A Sandulescu, At. Data.

Production of charcoal from woods and bamboo in a small natural draft carbonizer

Energy Technology Data Exchange (ETDEWEB)

Tippayawong, Nakorn; Saengow, Nakarin; Chaiya, Ekarin

2010-07-01

There is a strong domestic market for charcoal in Thailand and many developing countries. Charcoal is usually made from biomass materials in small scale, simple kilns. Traditional charcoal making kilns adopts a process that is very inefficient, and damaging to the environment. In this work, an alternative charcoal reactor based on natural draft, pyrolysis gas burning concept was proposed and demonstrated. Tests with longan woods and bamboo showed that good quality charcoal can be produced in shorter time with lower pollution emissions, compared with traditional kilns. The proposed carbonizer proved to be suitable for small scale, charcoal production in rural area.

Compatible above-ground biomass equations and carbon stock estimation for small diameter Turkish pine (Pinus brutia Ten.).

Science.gov (United States)

Sakici, Oytun Emre; Kucuk, Omer; Ashraf, Muhammad Irfan

2018-04-15

Small trees and saplings are important for forest management, carbon stock estimation, ecological modeling, and fire management planning. Turkish pine (Pinus brutia Ten.) is a common coniferous species and comprises 25.1% of total forest area of Turkey. Turkish pine is also important due to its flammable fuel characteristics. In this study, compatible above-ground biomass equations were developed to predict needle, branch, stem wood, and above-ground total biomass, and carbon stock assessment was also described for Turkish pine which is smaller than 8 cm diameter at breast height or shorter than breast height. Compatible biomass equations are useful for biomass prediction of small diameter individuals of Turkish pine. These equations will also be helpful in determining fire behavior characteristics and calculating their carbon stock. Overall, present study will be useful for developing ecological models, forest management plans, silvicultural plans, and fire management plans.

Volume shift and charge instability of simple-metal clusters

OpenAIRE

Brajczewska, Marta; Vieira, Armando; Fiolhais, Carlos

1996-01-01

Experiment indicates that small clusters show changes (mostly contractions) of the bond lengths with respect to bulk values. We use the stabilized jellium model to study the self-expansion and self-compression of spherical clusters (neutral or ionized) of simple metals. Results from Kohn — Sham density functional theory are presented for small clusters of Al and Na, including negatively-charged ones. We also examine the stability of clusters with respect to charging

Volume shift and charge instability of simple-metal clusters

Science.gov (United States)

Brajczewska, M.; Vieira, A.; Fiolhais, C.; Perdew, J. P.

1996-12-01

Experiment indicates that small clusters show changes (mostly contractions) of the bond lengths with respect to bulk values. We use the stabilized jellium model to study the self-expansion and self-compression of spherical clusters (neutral or ionized) of simple metals. Results from Kohn - Sham density functional theory are presented for small clusters of Al and Na, including negatively-charged ones. We also examine the stability of clusters with respect to charging.

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.

Investigation of the cluster structure in aqueous suspensions of nanodiamonds by small-angle neutron scattering

Directory of Open Access Journals (Sweden)

L. A. Bulavin

2015-07-01

Full Text Available The paper presents the results of the structural study of various types of the water-detonation nanodiamond liquid systems, which are obtained by small-angle scattering of thermal neutrons. It was shown that in the mass fraction range (0.3 - 1.8 % the experimental spectra are well described by a two-level model of unified exponential/power-law approach. The resulting structural parameters allowed us to estimate the aggregation number in the studied systems. Sizes of the nanodiamond particles and their clusters are found as well as the fractal dimension of the latter.

Cosmology with clusters in the CMB

International Nuclear Information System (INIS)

Majumdar, Subhabrata

2008-01-01

Ever since the seminal work by Sunyaev and Zel'dovich describing the distortion of the CMB spectrum, due to photons passing through the hot inter cluster gas on its way to us from the surface of last scattering (the so called Sunyaev-Zel'dovich effect (SZE)), small scale distortions of the CMB by clusters has been used to detect clusters as well as to do cosmology with clusters. Cosmology with clusters in the CMB can be divided into three distinct regimes: a) when the clusters are completely unresolved and contribute to the secondary CMB distortions power spectrum at small angular scales; b) when we can just about resolve the clusters so as to detect the clusters through its total SZE flux such that the clusters can be tagged and counted for doing cosmology and c) when we can completely resolve the clusters so as to measure their sizes and other cluster structural properties and their evolution with redshift. In this article, we take a look at these three aspects of SZE cluster studies and their implication for using clusters as cosmological probes. We show that clusters can be used as effective probes of cosmology, when in all of these three cases, one explores the synergy between cluster physics and cosmology as well take clues about cluster physics from the latest high precision cluster observations (for example, from Chandra and XMM - Newton). As a specific case, we show how an observationally motivated cluster SZ template can explain the CBI-excess without the need for a high σ 8 . We also briefly discuss 'self-calibration' in cluster surveys and the prospect of using clusters as an ensemble of cosmic rulers to break degeneracies arising in cluster cosmology.

BUILDING e-CLUSTERS

OpenAIRE

Milan Davidovic

2013-01-01

E-clusters are strategic alliance in TIMES technology sector (Telecommunication, Information technology, Multimedia, Entertainment, Security) where products and processes are digitalized. They enable horizontal and vertical integration of small and medium companies and establish new added value e-chains. E-clusters also build supply chains based on cooperation relationship, innovation, organizational knowledge and compliance of intellectual properties. As an innovative approach for economic p...

Enantioselective small molecule synthesis by carbon dioxide fixation using a dual Brønsted acid/base organocatalyst.

Science.gov (United States)

Vara, Brandon A; Struble, Thomas J; Wang, Weiwei; Dobish, Mark C; Johnston, Jeffrey N

2015-06-17

Carbon dioxide exhibits many of the qualities of an ideal reagent: it is nontoxic, plentiful, and inexpensive. Unlike other gaseous reagents, however, it has found limited use in enantioselective synthesis. Moreover, unprecedented is a tool that merges one of the simplest biological approaches to catalysis-Brønsted acid/base activation-with this abundant reagent. We describe a metal-free small molecule catalyst that achieves the three component reaction between a homoallylic alcohol, carbon dioxide, and an electrophilic source of iodine. Cyclic carbonates are formed enantioselectively.

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.

Laser ionization of molecular clusters

International Nuclear Information System (INIS)

Desai, S.; Feigerle, C.S.

1995-01-01

Multiphoton ionization coupled with mass spectrometry was used to investigate molecular cluster distributions. Three examples will be discussed in this presentation. First, in studies of neat nitric oxide clusters, (NO) m , an interesting odd-even intensity alternation was observed and will be discussed in terms of electron-pairing considerations. In a separate study, the binary clusters comprising nitric oxide and methane preferentially form a stoichiometric cluster made up of repeating units of (NO) 2 CH 4 . These presumably represent a particularly strongly bound open-quotes van der Waalsclose quotes subunit. Finally, in similar studies of neat carbon disulfide clusters, (CS 2 ) m , additional photon absorption after the two-photon ionization step stimulates a series of intracluster ion-molecular reactions leading to formation of S m + and (CS) m + polymers, as well as intermediate species such as S m + (CS 2 ). This molecular cluster analogue of open-quotes laser snowclose quotes will be described in detail

CTEx Beowulf cluster for MCNP performance

International Nuclear Information System (INIS)

Gonzaga, Roberto N.; Amorim, Aneuri S. de; Balthar, Mario Cesar V.

2011-01-01

This work is an introduction to the CTEx Nuclear Defense Department's Beowulf Cluster. Building a Beowulf Cluster is a complex learning process that greatly depends upon your hardware and software requirements. The feasibility and efficiency of performing MCNP5 calculations with a small, heterogeneous computing cluster built in Red Hat's Fedora Linux operating system personal computers (PC) are explored. The performance increases that may be expected with such clusters are estimated for cases that typify general radiation transport calculations. Our results show that the speed increase from additional slave PCs is nearly linear up to 10 processors. The pre compiled parallel binary version of MCNP uses the Message-Passing Interface (MPI) protocol. The use of this pre compiled parallel version of MCNP5 with the MPI protocol on a small, heterogeneous computing cluster built from Red Hat's Fedora Linux operating system PCs is the subject of this work. (author)

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

Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

International Nuclear Information System (INIS)

Byrd, Jason N.; Lutz, Jesse J.; Jin, Yifan; Ranasinghe, Duminda S.; Perera, Ajith; Bartlett, Rodney J.; Montgomery, John A.; Duan, Xiaofeng F.; Burggraf, Larry W.; Sanders, Beverly A.

2016-01-01

The accurate determination of the preferred Si 12 C 12 isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for the opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies, and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC 3 to Si 12 C 12 . It is found that post-MBPT(2) correlation energy plays a significant role in obtaining converged relative isomer energies, suggesting that predictions using low rung density functional methods will not have adequate accuracy. Utilizing the best composite coupled-cluster energy that is still computationally feasible, entailing a 3-4 SCF and coupled-cluster theory with singles and doubles extrapolation with triple-ζ (T) correlation, the closo Si 12 C 12 isomer is identified to be the preferred isomer in the support of previous calculations [X. F. Duan and L. W. Burggraf, J. Chem. Phys. 142, 034303 (2015)]. Additionally we have investigated more pragmatic approaches to obtaining accurate silicon carbide isomer energies, including the use of frozen natural orbital coupled-cluster theory and several rungs of standard and double-hybrid density functional theory. Frozen natural orbitals as a way to compute post-MBPT(2) correlation energy are found to be an excellent balance between efficiency and accuracy.

High multiplicity states in disordered carbon systems: Ab initio and semiempirical study

International Nuclear Information System (INIS)

Khavryuchenko, Volodymyr D.; Khavryuchenko, Oleksiy V.; Lisnyak, Vladyslav V.

2010-01-01

Stability of non-zero spin projection states for disordered carbon clusters of low symmetry were examined using semiempirical and ab initio methods. The study proves previous results of V.D. Khavryuchenko, Y.A. Tarasenko, V.V. Strelko, O.V. Khavryuchenko, V.V. Lisnyak, Int. J. Mod. Phys. B 21 (2007) 4507, obtained for the large polyaromatic hydrocarbons clusters and shows that the phenomenon is intrinsic for carbon-rich systems and independent of their symmetries. The electronic properties of the carbon clusters may alter from insulating to semiconducting upon change of C/H ratio and stabilization of non-zero spin projection states. A partial collectivization of the electrons is observed in deeply carbonized carbon clusters in higher S z states.

On the kinetic barriers of graphene homo-epitaxy

International Nuclear Information System (INIS)

Zhang, Wei; Yu, Xinke; Xie, Ya-Hong; Cahyadi, Erica; Ratsch, Christian

2014-01-01

The diffusion processes and kinetic barriers of individual carbon adatoms and clusters on graphene surfaces are investigated to provide fundamental understanding of the physics governing epitaxial growth of multilayer graphene. It is found that individual carbon adatoms form bonds with the underlying graphene whereas the interaction between graphene and carbon clusters, consisting of 6 atoms or more, is very weak being van der Waals in nature. Therefore, small carbon clusters are quite mobile on the graphene surfaces and the diffusion barrier is negligibly small (∼6 meV). This suggests the feasibility of high-quality graphene epitaxial growth at very low growth temperatures with small carbon clusters (e.g., hexagons) as carbon source. We propose that the growth mode is totally different from 3-dimensional bulk materials with the surface mobility of carbon hexagons being the highest over graphene surfaces that gradually decreases with further increase in cluster size

Influence of residual Ar+ in Ar cluster ion beam for DLC film formation

International Nuclear Information System (INIS)

Kitagawa, Teruyuki; Miyauchi, Kazuya; Toyoda, Noriaki; Kanda, Kazuhiro; Ikeda, Tokumi; Tsubakino, Harushige; Matsuo, Jiro; Matsui, Shinji; Yamada, Isao

2003-01-01

In order to study the influences of residual Ar monomer ion (Ar + ) on sp 2 content and hardness of diamond like carbon (DLC) films formed by Ar cluster ion beam assisted deposition, Ar cluster ion, Ar + and their mixed ions (Ar cluster ion and Ar + ) bombardments were performed during evaporation of C 60 . From near edge X-ray absorption fine structure (NEXAFS) and Raman spectroscopy measurements, lower sp 2 content in the carbon films was obtained with Ar cluster ion bombardment than that with Ar + and mixed ion. Furthermore higher hardness and smooth surface were shown with Ar cluster ion bombardments. Therefore it was important to reduce Ar + in Ar cluster ion beams to obtain hard DLC films with flat surface

Interaction of hydrogen with palladium clusters deposited on graphene

Energy Technology Data Exchange (ETDEWEB)

Alonso, Julio A.; Granja, Alejandra; Cabria, Iván; López, María J. [Departamento de Física Teórica, Atómica y Optica, Universidad de Valladolid, 47011 Valladolid (Spain)

2015-12-31

Hydrogen adsorption on nanoporous carbon materials is a promising technology for hydrogen storage. However, pure carbon materials do not meet the technological requirements due to the week binding of hydrogen to the pore walls. Experimental work has shown that doping with Pd atoms and clusters enhances the storage capacity of porous carbons. Therefore, we have investigated the role played by the Pd dopant on the enhancement mechanisms. By performing density functional calculations, we have found that hydrogen adsorbs on Pd clusters deposited on graphene following two channels, molecular adsorption and dissociative chemisorption. However, desorption of Pd-H complexes competes with desorption of hydrogen, and consequently desorption of Pd-H complexes would spoil the beneficial effect of the dopant. As a way to overcome this difficulty, Pd atoms and clusters can be anchored to defects of the graphene layer, like graphene vacancies. The competition between molecular adsorption and dissociative chemisorption of H{sub 2} on Pd{sub 6} anchored on a graphene vacancy has been studied in detail.

Interaction of hydrogen with palladium clusters deposited on graphene

Science.gov (United States)

Alonso, Julio A.; Granja, Alejandra; Cabria, Iván; López, María J.

2015-12-01

Hydrogen adsorption on nanoporous carbon materials is a promising technology for hydrogen storage. However, pure carbon materials do not meet the technological requirements due to the week binding of hydrogen to the pore walls. Experimental work has shown that doping with Pd atoms and clusters enhances the storage capacity of porous carbons. Therefore, we have investigated the role played by the Pd dopant on the enhancement mechanisms. By performing density functional calculations, we have found that hydrogen adsorbs on Pd clusters deposited on graphene following two channels, molecular adsorption and dissociative chemisorption. However, desorption of Pd-H complexes competes with desorption of hydrogen, and consequently desorption of Pd-H complexes would spoil the beneficial effect of the dopant. As a way to overcome this difficulty, Pd atoms and clusters can be anchored to defects of the graphene layer, like graphene vacancies. The competition between molecular adsorption and dissociative chemisorption of H2 on Pd6 anchored on a graphene vacancy has been studied in detail.

Transport, dissociation and rotation of small self-interstitial atom clusters in tungsten

International Nuclear Information System (INIS)

Zhou, W.H.; Zhang, C.G.; Li, Y.G.; Zeng, Z.

2014-01-01

Numerical calculations have been performed to study the thermal motion of self-interstitial atom (SIA) clusters in tungsten (W). Molecular dynamics simulations show that SIA clusters exhibit a fast one-dimensional (1D) motion along the close packed 〈1 1 1〉 direction accompanied by a significant mass transport in this direction. A low frequency vibration mode is identified and considered to assist the motion of SIAs. The migration energy of SIA clusters are weakly dependent on their size in the average value of 0.019 eV, which is due to the strong interaction between SIAs revealed by calculating the potential energy curve of artificially moving the SIAs along 〈1 1 1〉 direction as well as nudged elastic band (NEB) method. The rotation process of SIA cluster is studied by activation–relaxation technique and the results show that SIA cluster presents complex rotation process. Our results on the motion SIA cluster may provide updated understanding on the performance decay of materials related to SIA defects

Transitions in pathways of human development and carbon emissions

International Nuclear Information System (INIS)

Lamb, W F; Bows-Larkin, A; Wood, F R; Steinberger, J K; Peters, G P; Roberts, J T

2014-01-01

Countries are known to follow diverse pathways of life expectancy and carbon emissions, but little is known about factors driving these dynamics. In this letter we estimate the cross-sectional economic, demographic and geographic drivers of consumption-based carbon emissions. Using clustering techniques, countries are grouped according to their drivers, and analysed with respect to a criteria of one tonne of carbon emissions per capita and a life expectancy over 70 years (Goldemberg’s Corner). Five clusters of countries are identified with distinct drivers and highly differentiated outcomes of life expectancy and carbon emissions. Representatives from four clusters intersect within Goldemberg’s Corner, suggesting diverse combinations of drivers may still lead to sustainable outcomes, presenting many countries with an opportunity to follow a pathway towards low-carbon human development. By contrast, within Goldemberg’s Corner, there are no countries from the core, wealthy consuming nations. These results reaffirm the need to address economic inequalities within international agreements for climate mitigation, but acknowledge plausible and accessible examples of low-carbon human development for countries that share similar underlying drivers of carbon emissions. In addition, we note differences in drivers between models of territorial and consumption-based carbon emissions, and discuss interesting exceptions to the drivers-based cluster analysis. (paper)

The affective discourse dynamics of metaphor clustering The affective discourse dynamics of metaphor clustering

Directory of Open Access Journals (Sweden)

Lynne Cameron

2010-05-01

Full Text Available

Metaphor is examined in the very different iscourse contexts of the classroom and of reconciliation talk to highlight the neglected affective dimension. The distribution of metaphors across discourse shows clustering at certain points, often where speakers are engaged in critical interpersonal discourse activity. Clusters in classroom talk co-occur with sequences of agenda management where teachers prepare students for upcoming lessons and with giving feedback to students, both of which require careful management of interpersonal and affective issues. Clusters in reconciliation talk co-occur with discourse management and with two situations with significant affective dynamics: appropriation of metaphor and exploration of alternative scenarios.

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Metaphor is examined in the very different iscourse contexts of the classroom and of reconciliation talk to highlight the neglected affective dimension. The distribution of metaphors across discourse shows clustering at certain points, often where speakers are engaged in critical interpersonal discourse activity. Clusters in classroom talk co-occur with sequences of agenda management where teachers prepare students for upcoming lessons and with giving feedback to students, both of which require careful management of interpersonal and affective issues. Clusters in reconciliation talk co-occur with discourse management and with two situations with significant affective dynamics: appropriation of metaphor and exploration of alternative scenarios.

Effects of Carbonyl Bond and Metal Cluster Dissociation and Evaporation Rates on Predictions of Nanotube Production in HiPco

Science.gov (United States)

Scott, Carl D.; Smalley, Richard E.

2002-01-01

The high-pressure carbon monoxide (HiPco) process for producing single-wall carbon nanotubes (SWNT) uses iron pentacarbonyl as the source of iron for catalyzing the Boudouard reaction. Attempts using nickel tetracarbonyl led to no production of SWNTs. This paper discusses simulations at a constant condition of 1300 K and 30 atm in which the chemical rate equations are solved for different reaction schemes. A lumped cluster model is developed to limit the number of species in the models, yet it includes fairly large clusters. Reaction rate coefficients in these schemes are based on bond energies of iron and nickel species and on estimates of chemical rates for formation of SWNTs. SWNT growth is measured by the co-formation of CO2. It is shown that the production of CO2 is significantly greater for FeCO due to its lower bond energy as compared with that ofNiCO. It is also shown that the dissociation and evaporation rates of atoms from small metal clusters have a significant effect on CO2 production. A high rate of evaporation leads to a smaller number of metal clusters available to catalyze the Boudouard reaction. This suggests that if CO reacts with metal clusters and removes atoms from them by forming MeCO, this has the effect of enhancing the evaporation rate and reducing SWNT production. The study also investigates some other reactions in the model that have a less dramatic influence.

Carbon Condensation during High Explosive Detonation with Time Resolved Small Angle X-ray Scattering

Science.gov (United States)

Hammons, Joshua; Bagge-Hansen, Michael; Nielsen, Michael; Lauderbach, Lisa; Hodgin, Ralph; Bastea, Sorin; Fried, Larry; May, Chadd; Sinclair, Nicholas; Jensen, Brian; Gustavsen, Rick; Dattelbaum, Dana; Watkins, Erik; Firestone, Millicent; Ilavsky, Jan; van Buuren, Tony; Willey, Trevor; Lawrence Livermore National Lab Collaboration; Los Alamos National Laboratory Collaboration; Washington State University/Advanced Photon Source Team

Carbon condensation during high-energy detonations occurs under extreme conditions and on very short time scales. Understanding and manipulating soot formation, particularly detonation nanodiamond, has attracted the attention of military, academic and industrial research. An in-situ characterization of these nanoscale phases, during detonation, is highly sought after and presents a formidable challenge even with today's instruments. Using the high flux available with synchrotron X-rays, pink beam small angle X-ray scattering is able to observe the carbon phases during detonation. This experimental approach, though powerful, requires careful consideration and support from other techniques, such as post-mortem TEM, EELS and USAXS. We present a comparative survey of carbon condensation from different CHNO high explosives. This work was performed under the auspices of the US DOE by LLNL under Contract DE-AC52-07NA27344.

From small aromatic molecules to functional nanostructured carbon by pulsed laser-induced photochemical stitching

Directory of Open Access Journals (Sweden)

R. R. Gokhale

2012-06-01

Full Text Available A novel route employing UV laser pulses (KrF Excimer, 248 nm to cleave small aromatic molecules and stitch the generated free radicals into functional nanostructured forms of carbon is introduced. The process differs distinctly from any strategies wherein the aromatic rings are broken in the primary process. It is demonstrated that this pulsed laser-induced photochemical stitching (PLPS process when applied to routine laboratory solvents (or toxic chemical wastes when discarded Chlorobenzene and o-Dichlorobenzene yields Carbon Nanospheres (CNSs comprising of graphene-like sheets assembled in onion-like configurations. This room temperature process implemented under normal laboratory conditions is versatile and clearly applicable to the whole family of haloaromatic compounds without and with additions of precursors or other nanomaterials. We further bring out its applicability for synthesis of metal-oxide based carbon nanocomposites.

Labour productivity, energy intensity and economic performance in small enterprises: A study of brick enterprises cluster in India

International Nuclear Information System (INIS)

Bala Subrahmanya, M.H.

2006-01-01

This paper probes the role of labour efficiency in promoting energy efficiency and economic performance with reference to small scale brick enterprises' cluster in Malur, Karnataka State, India. In the bricks industry, the technology in use being similar, labour efficiency has a negative influence on energy cost. Therefore, those enterprises that exhibited higher labour productivities had lower average energy intensity and higher returns to scale as compared to those that had lower labour productivities. Considering this, improvement of labour efficiency can be an alternative approach for energy efficiency improvement in energy intensive small scale industries in developing countries like India, which face the obstacle of financial constraints in up-grading technology as a means of energy efficiency improvement

Carbon cluster formation during thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-triamino-2,4,6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations.

Science.gov (United States)

Zhang, Luzheng; Zybin, Sergey V; van Duin, Adri C T; Dasgupta, Siddharth; Goddard, William A; Kober, Edward M

2009-10-08

We report molecular dynamics (MD) simulations using the first-principles-based ReaxFF reactive force field to study the thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) at various densities and temperatures. TATB is known to produce a large amount (15-30%) of high-molecular-weight carbon clusters, whereas detonation of nitramines such as HMX and RDX (1,3,5-trinitroperhydro-1,3,5-triazine) generate predominantly low-molecular-weight products. In agreement with experimental observation, these simulations predict that TATB decomposition quickly (by 30 ps) initiates the formation of large carbonaceous clusters (more than 4000 amu, or approximately 15-30% of the total system mass), and HMX decomposition leads almost exclusively to small-molecule products. We find that HMX decomposes readily on this time scale at lower temperatures, for which the decomposition rate of TATB is about an order of magnitude slower. Analyzing the ReaxFF MD results leads to the detailed atomistic structure of this carbon-rich phase of TATB and allows characterization of the kinetics and chemistry related to this phase and their dependence on system density and temperature. The carbon-rich phase formed from TATB contains mainly polyaromatic rings with large oxygen content, leading to graphitic regions. We use these results to describe the initial reaction steps of thermal decomposition of HMX and TATB in terms of the rates for forming primary and secondary products, allowing comparison to experimentally derived models. These studies show that MD using the ReaxFF reactive force field provides detailed atomistic information that explains such macroscopic observations as the dramatic difference in carbon cluster formation between TATB and HMX. This shows that ReaxFF MD captures the fundamental differences in the mechanisms of such systems and illustrates how the ReaxFF may be applied to model complex chemical phenomena

Globular clusters and galaxy halos

International Nuclear Information System (INIS)

Van Den Bergh, S.

1984-01-01

Using semipartial correlation coefficients and bootstrap techniques, a study is made of the important features of globular clusters with respect to the total number of galaxy clusters and dependence of specific galaxy cluster on parent galaxy type, cluster radii, luminosity functions and cluster ellipticity. It is shown that the ellipticity of LMC clusters correlates significantly with cluster luminosity functions, but not with cluster age. The cluter luminosity value above which globulars are noticeably flattened may differ by a factor of about 100 from galaxy to galaxy. Both in the Galaxy and in M31 globulars with small core radii have a Gaussian distribution over luminosity, whereas clusters with large core radii do not. In the cluster systems surrounding the Galaxy, M31 and NGC 5128 the mean radii of globular clusters was found to increase with the distance from the nucleus. Central galaxies in rich clusters have much higher values for specific globular cluster frequency than do other cluster ellipticals, suggesting that such central galaxies must already have been different from normal ellipticals at the time they were formed

Vibration impact acoustic emission technique for identification and analysis of defects in carbon steel tubes: Part B Cluster analysis

Energy Technology Data Exchange (ETDEWEB)

Halim, Zakiah Abd [Universiti Teknikal Malaysia Melaka (Malaysia); Jamaludin, Nordin; Junaidi, Syarif [Faculty of Engineering and Built, Universiti Kebangsaan Malaysia, Bangi (Malaysia); Yahya, Syed Yusainee Syed [Universiti Teknologi MARA, Shah Alam (Malaysia)

2015-04-15

Current steel tubes inspection techniques are invasive, and the interpretation and evaluation of inspection results are manually done by skilled personnel. Part A of this work details the methodology involved in the newly developed non-invasive, non-destructive tube inspection technique based on the integration of vibration impact (VI) and acoustic emission (AE) systems known as the vibration impact acoustic emission (VIAE) technique. AE signals have been introduced into a series of ASTM A179 seamless steel tubes using the impact hammer. Specifically, a good steel tube as the reference tube and four steel tubes with through-hole artificial defect at different locations were used in this study. The AEs propagation was captured using a high frequency sensor of AE systems. The present study explores the cluster analysis approach based on autoregressive (AR) coefficients to automatically interpret the AE signals. The results from the cluster analysis were graphically illustrated using a dendrogram that demonstrated the arrangement of the natural clusters of AE signals. The AR algorithm appears to be the more effective method in classifying the AE signals into natural groups. This approach has successfully classified AE signals for quick and confident interpretation of defects in carbon steel tubes.

Vibration impact acoustic emission technique for identification and analysis of defects in carbon steel tubes: Part B Cluster analysis

International Nuclear Information System (INIS)

Halim, Zakiah Abd; Jamaludin, Nordin; Junaidi, Syarif; Yahya, Syed Yusainee Syed

2015-01-01

Current steel tubes inspection techniques are invasive, and the interpretation and evaluation of inspection results are manually done by skilled personnel. Part A of this work details the methodology involved in the newly developed non-invasive, non-destructive tube inspection technique based on the integration of vibration impact (VI) and acoustic emission (AE) systems known as the vibration impact acoustic emission (VIAE) technique. AE signals have been introduced into a series of ASTM A179 seamless steel tubes using the impact hammer. Specifically, a good steel tube as the reference tube and four steel tubes with through-hole artificial defect at different locations were used in this study. The AEs propagation was captured using a high frequency sensor of AE systems. The present study explores the cluster analysis approach based on autoregressive (AR) coefficients to automatically interpret the AE signals. The results from the cluster analysis were graphically illustrated using a dendrogram that demonstrated the arrangement of the natural clusters of AE signals. The AR algorithm appears to be the more effective method in classifying the AE signals into natural groups. This approach has successfully classified AE signals for quick and confident interpretation of defects in carbon steel tubes.

15th Cluster workshop

CERN Document Server

Laakso, Harri; Escoubet, C. Philippe; The Cluster Active Archive : Studying the Earth’s Space Plasma Environment

2010-01-01

Since the year 2000 the ESA Cluster mission has been investigating the small-scale structures and processes of the Earth's plasma environment, such as those involved in the interaction between the solar wind and the magnetospheric plasma, in global magnetotail dynamics, in cross-tail currents, and in the formation and dynamics of the neutral line and of plasmoids. This book contains presentations made at the 15th Cluster workshop held in March 2008. It also presents several articles about the Cluster Active Archive and its datasets, a few overview papers on the Cluster mission, and articles reporting on scientific findings on the solar wind, the magnetosheath, the magnetopause and the magnetotail.

[Dynamic study of small metallic clusters]; Estudio Dinamico de Pequenos Agregados Metalicos

Energy Technology Data Exchange (ETDEWEB)

Lopez, M.J. [Valladolid Univ. (Spain). Dept. de Fisica Teorica; Jellinek, J. [Argonne National Lab., IL (United States)

1995-12-31

We present a brief introduction to computer simulation techniques (particularly to classical molecular dynamics) and their application to the study of the thermodynamic properties of a material system. The basic concepts are illustrated in the study of structural and energetic properties such as the liquid-solid transition and the fragmentation of small clusters of nickel. [Espanol] Presentamos una breve introducci{acute o}n de las t{acute e}cnicas de simulaci{acute o}n por ordenador (en particular de la Din{acute a}mica Molecular cl{acute a}sica) y de su aplicaci{acute o}n al estudio de las propiedades termodin{acute a}micas de un sistema material. Los conceptos b{acute a}sicos se ilustran en el estudio de las propieades estructurales y energ{acute e}ticas, as{acute i} como de la transici{acute o}n de fase s{acute o}lido-l{acute i}quido y de las fragmentaciones de peque{tilde n}os agregados de n{acute i}quel.

Modelling of Krn+ Clusters. II. Photoabsorption Spectra of Small Clusters (n=2 - 5)

Czech Academy of Sciences Publication Activity Database

Kalus, R.; Paidarová, Ivana; Hrivňák, D.; Gadea, F. X.

2004-01-01

Roč. 298, 1/3 (2004), s. 155-166 ISSN 0301-0104 R&D Projects: GA ČR GA203/02/1204 Grant - others:Barrande Program(XE) 2003-024-1 Institutional research plan: CEZ:AV0Z4040901 Keywords : krypton * rare gases * cluster ions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.316, year: 2004

Coupling microscopic and mesoscopic scales to simulate chemical equilibrium between a nanometric carbon cluster and detonation products fluid.

Science.gov (United States)

Bourasseau, Emeric; Maillet, Jean-Bernard

2011-04-21

This paper presents a new method to obtain chemical equilibrium properties of detonation products mixtures including a solid carbon phase. In this work, the solid phase is modelled through a mesoparticle immersed in the fluid, such that the heterogeneous character of the mixture is explicitly taken into account. Inner properties of the clusters are taken from an equation of state obtained in a previous work, and interaction potential between the nanocluster and the fluid particles is derived from all-atoms simulations using the LCBOPII potential (Long range Carbon Bond Order Potential II). It appears that differences in chemical equilibrium results obtained with this method and the "composite ensemble method" (A. Hervouet et al., J. Phys. Chem. B, 2008, 112.), where fluid and solid phases are considered as non-interacting, are not significant, underlining the fact that considering the inhomogeneity of such system is crucial.

Small angle neutron scattering and small angle X-ray scattering ...

Indian Academy of Sciences (India)

Abstract. The morphology of carbon nanofoam samples comprising platinum nanopar- ticles dispersed in the matrix was characterized by small angle neutron scattering (SANS) and small angle X-ray scattering (SAXS) techniques. Results show that the structure of pores of carbon matrix exhibits a mass (pore) fractal nature ...

Cluster Ion Implantation in Graphite and Diamond

DEFF Research Database (Denmark)

Popok, Vladimir

2014-01-01

Cluster ion beam technique is a versatile tool which can be used for controllable formation of nanosize objects as well as modification and processing of surfaces and shallow layers on an atomic scale. The current paper present an overview and analysis of data obtained on a few sets of graphite...... and diamond samples implanted by keV-energy size-selected cobalt and argon clusters. One of the emphases is put on pinning of metal clusters on graphite with a possibility of following selective etching of graphene layers. The other topic of concern is related to the development of scaling law for cluster...... implantation. Implantation of cobalt and argon clusters into two different allotropic forms of carbon, namely, graphite and diamond is analysed and compared in order to approach universal theory of cluster stopping in matter....

Structure and bonding in clusters

International Nuclear Information System (INIS)

Kumar, V.

1991-10-01

We review here the recent progress made in the understanding of the electronic and atomic structure of small clusters of s-p bonded materials using the density functional molecular dynamics technique within the local density approximation. Starting with a brief description of the method, results are presented for alkali metal clusters, clusters of divalent metals such as Mg and Be which show a transition from van der Waals or weak chemical bonding to metallic behaviour as the cluster size grows and clusters of Al, Sn and Sb. In the case of semiconductors, we discuss results for Si, Ge and GaAs clusters. Clusters of other materials such as P, C, S, and Se are also briefly discussed. From these and other available results we suggest the possibility of unique structures for the magic clusters. (author). 69 refs, 7 figs, 1 tab

Graph coarsening and clustering on the GPU

NARCIS (Netherlands)

Fagginger Auer, B.O.; Bisseling, R.H.

2013-01-01

Agglomerative clustering is an effective greedy way to quickly generate graph clusterings of high modularity in a small amount of time. In an effort to use the power offered by multi-core CPU and GPU hardware to solve the clustering problem, we introduce a fine-grained sharedmemory parallel graph

Interaction of nanosecond laser pulse with tetramethyl silane (Si(CH34 clusters: Generation of multiply charged silicon and carbon ions

Directory of Open Access Journals (Sweden)

Purav M. Badani

2011-12-01

Full Text Available Present work reports significantly high levels of ionization, eventually leading to Coulomb explosion of Tetramethyl silane (TMS clusters, on interaction with laser pulses of intensity ∼109 W/cm2. Tetramethyl silane clusters, prepared by supersonic expansion were photoionized at 266, 355 or 532 nm and the resultant ions were detected using time-of-flight mass spectrometer. It is observed that wavelength of irradiation and the size of the cluster are crucial parameters which drastically affect the nature of charge species generated upon photoionization of cluster. The results show that clusters absorb significantly higher energy from the laser field at longer wavelengths (532 nm and generate multiply charged silicon and carbon ions which have large kinetic energies. Further, laser-cluster interaction at different wavelengths has been quantified and charge densities at 266, 355 and 532 nm are found to be 4x 1010, 5x 1010 and 5x 1011 charges/cm3 respectively. These unusual results have been rationalized based on dominance of secondary ionization processes at 532 nm ultimately leading to Coulomb explosion of clusters. In another set of experiments, multiply charged ions of Ar (up to +5 state and Kr (up to +6 state were observed when TMS doped inert gas clusters were photoionized at 532 and 355 nm. The extent of energy absorption at these two wavelengths is clearly manifested from the charge state of the atomic ions generated upon Coulomb disintegration of the doped cluster. These experiments thus demonstrate a novel method for generation of multiply charged atomic ions of inert gases at laser intensity of ∼ 109 W/cm2. The average size of the cluster exhibiting Coulomb explosion phenomena under giga watt intensity conditions has been estimated to be ∼ 6 nm. Experimental results obtained in the present work agree qualitatively with the model proposed earlier [D. Niu, H. Li, F. Liang, L. Wen, X. Luo, B. Wang, and H. Qu, J. Chem. Phys. 122, 151103

Quasi-planar elemental clusters in pair interactions approximation

Directory of Open Access Journals (Sweden)

Chkhartishvili Levan

2016-01-01

Full Text Available The pair-interactions approximation, when applied to describe elemental clusters, only takes into account bonding between neighboring atoms. According to this approach, isomers of wrapped forms of 2D clusters – nanotubular and fullerene-like structures – and truly 3D clusters, are generally expected to be more stable than their quasi-planar counterparts. This is because quasi-planar clusters contain more peripheral atoms with dangling bonds and, correspondingly, fewer atoms with saturated bonds. However, the differences in coordination numbers between central and peripheral atoms lead to the polarization of bonds. The related corrections to the molar binding energy can make small, quasi-planar clusters more stable than their 2D wrapped allotropes and 3D isomers. The present work provides a general theoretical frame for studying the relative stability of small elemental clusters within the pair interactions approximation.

Introduction to cluster dynamics

CERN Document Server

Reinhard, Paul-Gerhard

2008-01-01

Clusters as mesoscopic particles represent an intermediate state of matter between single atoms and solid material. The tendency to miniaturise technical objects requires knowledge about systems which contain a ""small"" number of atoms or molecules only. This is all the more true for dynamical aspects, particularly in relation to the qick development of laser technology and femtosecond spectroscopy. Here, for the first time is a highly qualitative introduction to cluster physics. With its emphasis on cluster dynamics, this will be vital to everyone involved in this interdisciplinary subje

Molecular dynamics simulations to examine structure, energetics, and evaporation/condensation dynamics in small charged clusters of water or methanol containing a single monatomic ion.

Science.gov (United States)

Daub, Christopher D; Cann, Natalie M

2012-11-01

We study small clusters of water or methanol containing a single Ca(2+), Na(+), or Cl(-) ion with classical molecular dynamics simulations, using models that incorporate polarizability via the Drude oscillator framework. Evaporation and condensation of solvent from these clusters is examined in two systems, (1) for isolated clusters initially prepared at different temperatures and (2) those with a surrounding inert (Ar) gas of varying temperature. We examine these clusters over a range of sizes, from almost bare ions up to 40 solvent molecules. We report data on the evaporation and condensation of solvent from the clusters and argue that the observed temperature dependence of evaporation in the smallest clusters demonstrates that the presence of heated gas alone cannot, in most cases, solely account for bare ion production in electrospray ionization (ESI), neglecting the key contribution of the electric field. We also present our findings on the structure and energetics of the clusters as a function of size. Our data agree well with the abundant literature on hydrated ion clusters and offer some novel insight into the structure of methanol and ion clusters, especially those with a Cl(-) anion, where we observe the presence of chain-like structures of methanol molecules. Finally, we provide some data on the reparameterizations necessary to simulate ions in methanol using the separately developed Drude oscillator models for methanol and for ions in water.

Stability and mobility of self-interstitials and small interstitial clusters in α-iron: ab initio and empirical potential calculations

International Nuclear Information System (INIS)

Willaime, F.; Fu, C.C.; Marinica, M.C.; Dalla Torre, J.

2005-01-01

The stability and mobility of self-interstitials and small interstitial clusters, I n , in α-Fe is investigated by means of calculations performed in the framework of the density functional theory using the SIESTA code. The mono-, di- and tri-interstitials are shown to be made of (parallel) dumbbells and to migrate by nearest-neighbor translation-rotation jumps, according to Johnson's mechanism. The orientation of the dumbbells becomes energetically more favourable for I 5 and larger clusters. The performance of a semi-empirical potential recently developed for Fe, including ab initio self-interstitial data in the fitted properties, is evaluated over the present results. The superiority over previous semi-empirical potentials is confirmed. Finally the impact of the present results on the formation mechanism of loops, observed experimentally in α-Fe is discussed

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

DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters

Science.gov (United States)

2017-10-31

VC-nH2O for Small and Water-Dominated Molecular Clusters October 31, 2017 Approved for public release; distribution is unlimited. L. Huang S.g...Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters L. Huang,1 S.G...nH2O molecular clusters using density function theory (DFT). DFT can provide interpretation of absorption spectra with respect to molecular

Carbon dust formation in a cold plasma from cathode sputtering

International Nuclear Information System (INIS)

Arnas, C.; Mouberi, A.; Hassouni, K.; Michau, A.; Lombardi, G.; Bonnin, X.; Benedic, F.; Pegourie, B.

2009-01-01

Nanoparticles are produced in argon glow plasmas where carbon is introduced by sputtering of a graphite cathode. A scaling law of growth is reported on as a function of the discharge time. Two successive stages of growth of concomitant agglomeration and carbon deposition are observed, followed by a final stage of growth by carbon deposition. A model of formation of molecular precursors by coagulation of neutral clusters on the one hand and of neutral-negative clusters on the other hand is presented, based on formation enthalpy and cluster geometry.

Carbon dust formation in a cold plasma from cathode sputtering

Science.gov (United States)

Arnas, C.; Mouberi, A.; Hassouni, K.; Michau, A.; Lombardi, G.; Bonnin, X.; Bénédic, F.; Pégourié, B.

2009-06-01

Nanoparticles are produced in argon glow plasmas where carbon is introduced by sputtering of a graphite cathode. A scaling law of growth is reported on as a function of the discharge time. Two successive stages of growth of concomitant agglomeration and carbon deposition are observed, followed by a final stage of growth by carbon deposition. A model of formation of molecular precursors by coagulation of neutral clusters on the one hand and of neutral-negative clusters on the other hand is presented, based on formation enthalpy and cluster geometry.

Combining cluster number counts and galaxy clustering

Energy Technology Data Exchange (ETDEWEB)

Lacasa, Fabien; Rosenfeld, Rogerio, E-mail: fabien@ift.unesp.br, E-mail: rosenfel@ift.unesp.br [ICTP South American Institute for Fundamental Research, Instituto de Física Teórica, Universidade Estadual Paulista, São Paulo (Brazil)

2016-08-01

The abundance of clusters and the clustering of galaxies are two of the important cosmological probes for current and future large scale surveys of galaxies, such as the Dark Energy Survey. In order to combine them one has to account for the fact that they are not independent quantities, since they probe the same density field. It is important to develop a good understanding of their correlation in order to extract parameter constraints. We present a detailed modelling of the joint covariance matrix between cluster number counts and the galaxy angular power spectrum. We employ the framework of the halo model complemented by a Halo Occupation Distribution model (HOD). We demonstrate the importance of accounting for non-Gaussianity to produce accurate covariance predictions. Indeed, we show that the non-Gaussian covariance becomes dominant at small scales, low redshifts or high cluster masses. We discuss in particular the case of the super-sample covariance (SSC), including the effects of galaxy shot-noise, halo second order bias and non-local bias. We demonstrate that the SSC obeys mathematical inequalities and positivity. Using the joint covariance matrix and a Fisher matrix methodology, we examine the prospects of combining these two probes to constrain cosmological and HOD parameters. We find that the combination indeed results in noticeably better constraints, with improvements of order 20% on cosmological parameters compared to the best single probe, and even greater improvement on HOD parameters, with reduction of error bars by a factor 1.4-4.8. This happens in particular because the cross-covariance introduces a synergy between the probes on small scales. We conclude that accounting for non-Gaussian effects is required for the joint analysis of these observables in galaxy surveys.

CLUSTERS AS A MODEL OF ECONOMIC DEVELOPMENT OF SERBIA

Directory of Open Access Journals (Sweden)

Marko Laketa

2013-12-01

Full Text Available Insufficient competitiveness of small and medium enterprises in Serbia can be significantly improved by a system of business associations through clusters, business incubators and technology parks. This connection contributes to the growth and development of not only the cluster members, but has a regional and national dimension as well because without it there is no significant breakthrough on the international market. The process of association of small and medium enterprises in clusters and other forms of interconnection in Serbia is far from the required and potential level.The awareness on the importance of clusters in a local economic development through contributions to the advancement of small and medium sized enterprises is not yet sufficiently mature. Support to associating into clusters and usage of their benefits after the model of highly developed countries is the basis for leading a successful economic policy and in Serbia there are all necessary prerequisites for it.

Small-angle neutron scattering and cyclic voltammetry study on electrochemically oxidized and reduced pyrolytic carbon

International Nuclear Information System (INIS)

Braun, A.; Kohlbrecher, J.; Baertsch, M.; Schnyder, B.; Koetz, R.; Haas, O.; Wokaun, A.

2004-01-01

The electrochemical double layer capacitance and internal surface area of a pyrolytic carbon material after electrochemical oxidation and subsequent reduction was studied with cyclic voltammetry and small-angle neutron scattering. Oxidation yields an enhanced internal surface area (activation), and subsequent reduction causes a decrease of this internal surface area. The change of the Porod constant, as obtained from small-angle neutron scattering, reveals that the decrease in internal surface area is not caused merely by a closing or narrowing of the pores, but by a partial collapse of the pore network

Small-volume potentiometric titrations: EPR investigations of Fe-S cluster N2 in mitochondrial complex I.

Science.gov (United States)

Wright, John J; Salvadori, Enrico; Bridges, Hannah R; Hirst, Judy; Roessler, Maxie M

2016-09-01

EPR-based potentiometric titrations are a well-established method for determining the reduction potentials of cofactors in large and complex proteins with at least one EPR-active state. However, such titrations require large amounts of protein. Here, we report a new method that requires an order of magnitude less protein than previously described methods, and that provides EPR samples suitable for measurements at both X- and Q-band microwave frequencies. We demonstrate our method by determining the reduction potential of the terminal [4Fe-4S] cluster (N2) in the intramolecular electron-transfer relay in mammalian respiratory complex I. The value determined by our method, E m7 =-158mV, is precise, reproducible, and consistent with previously reported values. Our small-volume potentiometric titration method will facilitate detailed investigations of EPR-active centres in non-abundant and refractory proteins that can only be prepared in small quantities. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Vegetation patterns, runoff, sediment delivery and organic carbon output from a small catchment in SE Spain

NARCIS (Netherlands)

Cammeraat, E.

2011-01-01

Vegetation patterns, runoff, sediment delivery and organic carbon output from a small catchment in SE Spain Erik Cammeraat Spatial patterns of vegetation are strongly affecting the pathways and connectivity of water, sediments and associated organic matter, and this study aims at understanding the

OGLE Collection of Star Clusters. New Objects in the Magellanic Bridge and the Outskirts of the Small Magellanic Cloud

OpenAIRE

Sitek, M.; Szymański, M. K.; Udalski, A.; Skowron, D. M.; Kostrzewa-Rutkowska, Z.; Skowron, J.; Karczmarek, P.; Cieślar, M.; Wyrzykowski, Ł.; Kozłowski, S.; Pietrukowicz, P.; Soszyński, I.; Mróz, P.; Pawlak, M.; Poleski, R.

2018-01-01

The Magellanic System (MS) encompasses the nearest neighbors of the Milky Way, the Large (LMC) and Small (SMC) Magellanic Clouds, and the Magellanic Bridge (MBR). This system contains a diverse sample of star clusters. Their parameters, such as the spatial distribution, chemical composition and age distribution yield important information about the formation scenario of the whole Magellanic System. Using deep photometric maps compiled in the fourth phase of the Optical Gravitational Lensing E...

In vitro co-culture experiments on prostate cancer and small intestine cells irradiated with carbon ions and x-rays

International Nuclear Information System (INIS)

Neubeck, C. von; Weyrather, W.-K.; Durante, M.

2009-01-01

Intensity modulated radiotherapy (IMRT) delivers the dose in many small irradiation fields of different beam direction to achieve a 3 dimensional tumour conformal dose overlapping with a maximum of normal tissue protection. In 2006 a study was started at GSI to treat prostate cancer patients with a boost irradiation of carbon ions in combination with an IMRT treatment administered at the Uniklinikum Heidelberg. The carbon ions are delivered in two opposing fields. So IMRT irradiation includes more normal tissue than carbon ion treatment but even here parts of the rectum and the bladder are in the irradiated field. This raises the question whether the irradiated tumor cells influence the normal cells (irradiated/ unirradiated) but also whether the normal irradiated cells influences normal tissue in a different way for carbon and photon irradiation. To study this problem, we established an in vitro co-culture model of prostate cancer and small intestine cells of the rat to simulate the patient treatment situation for analyzing tissue reaction exemplary. For characterization of the cells lines the parameters alpha and beta (linear quadratic model) for clonogenic survival were determined for x-rays and for carbon ions of different energies. For co-culture experiments unirradiated and irradiated cells were seeded together and the survival was analyzed

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

Predictive coupled-cluster isomer orderings for some Si{sub n}C{sub m} (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

Energy Technology Data Exchange (ETDEWEB)

Byrd, Jason N., E-mail: byrd.jason@ensco.com [Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States); ENSCO, Inc., 4849 North Wickham Road, Melbourne, Florida 32940 (United States); Lutz, Jesse J., E-mail: jesse.lutz.ctr@afit.edu; Jin, Yifan; Ranasinghe, Duminda S.; Perera, Ajith; Bartlett, Rodney J., E-mail: rodbartl@ufl.edu [Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States); Montgomery, John A. [Department of Physics, University of Connecticut, Storrs, Connecticut 06269 (United States); Duan, Xiaofeng F. [Air Force Institute of Technology, Wright-Patterson Air Force Base, Ohio 45433 (United States); Air Force Research Laboratory DoD Supercomputing Resource Center, Wright-Patterson Air Force Base, Ohio 45433 (United States); Burggraf, Larry W. [Air Force Institute of Technology, Wright-Patterson Air Force Base, Ohio 45433 (United States); Sanders, Beverly A. [Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States); Department of Computer and Information Science and Engineering, University of Florida, Gainesville, Florida 32611 (United States)

2016-07-14

The accurate determination of the preferred Si{sub 12}C{sub 12} isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for the opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies, and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC{sub 3} to Si{sub 12}C{sub 12}. It is found that post-MBPT(2) correlation energy plays a significant role in obtaining converged relative isomer energies, suggesting that predictions using low rung density functional methods will not have adequate accuracy. Utilizing the best composite coupled-cluster energy that is still computationally feasible, entailing a 3-4 SCF and coupled-cluster theory with singles and doubles extrapolation with triple-ζ (T) correlation, the closo Si{sub 12}C{sub 12} isomer is identified to be the preferred isomer in the support of previous calculations [X. F. Duan and L. W. Burggraf, J. Chem. Phys. 142, 034303 (2015)]. Additionally we have investigated more pragmatic approaches to obtaining accurate silicon carbide isomer energies, including the use of frozen natural orbital coupled-cluster theory and several rungs of standard and double-hybrid density functional theory. Frozen natural orbitals as a way to compute post-MBPT(2) correlation energy are found to be an excellent balance between efficiency and accuracy.

Theoretical studies of the global minima and polarizabilities of small lithium clusters

Energy Technology Data Exchange (ETDEWEB)

Hu, Hanshi; Zhao, Ya-Fan; Hammond, Jeffrey R.; Bylaska, Eric J.; Apra, Edoardo; van Dam, Hubertus JJ; Li, Jun; Govind, Niranjan; Kowalski, Karol

2016-01-16

Lithium clusters Lin (n=1-20) have been investigated with density functional theory (DFT) and coupled—cluster (CC) methods. The global-minimum structures are located via an improved basin---hopping algorithm and the lowest energy Lin isomers are confirmed with DFT geometry optimizations, CCSD(T) energy calculations, and by comparing simulated and experimental polarizabilities. The tetrahedral Li4 structure is found to be the basic building block of lithium clusters Lin (n=6-20). Simulated polarizabilities, including thermal effects at room temperature, are in good agreement with measured isotropic polarizabilities.

Evidence for the direct ejection of clusters from non-metallic solids during laser vaporization

International Nuclear Information System (INIS)

Bloomfield, L.A.; Yang, Y.A.; Xia, P.; Junkin, A.L.

1991-01-01

This paper reports on the formation of molecular scale particles or clusters of alkali halides and semiconductors during laser vaporization of solids. By measuring the abundances of cluster ions produced in several different source configurations, the authors have determined that clusters are ejected directly from the source sample and do not need to grow from atomic or molecular vapor. Using samples of mixed alkali halide powders, the authors have found that unalloyed clusters are easily produced in a source that prevents growth from occurring after the clusters leave the sample surface. However, melting the sample or encouraging growth after vaporization lead to the production of alloyed cluster species. The sizes of the ejected clusters are initially random, but the population spectrum quickly becomes structured as hot, unstable-sized clusters decay into smaller particles. In carbon, large clusters with odd number of atoms decay almost immediately. The hot even clusters also decay, but much more slowly. The longest lived clusters are the magic C 50 and C 60 fullerenes. The mass spectrum of large carbon clusters evolves in time from structureless, to only the even clusters, to primarily C 50 and C 60 . If cluster growth is encouraged, the odd clusters reappear and the population spectrum again becomes relatively structureless

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.

Faraday Rotation Measure Study of Cluster Magnetic Fields

Science.gov (United States)

Frankel, M. M.; Clarke, T. E.

2001-12-01

Magnetic fields are thought to play an important role in galaxy cluster evolution. To this end in this study, we looked at polarized radio sources viewed at small impact parameters to the cores of non-cooling flow clusters. By looking at non-cooling flow clusters we hoped to establish what magnetic fields of clusters look like in the absence of the compressed central magnetic fields of the cooling-flow cores. Clarke, Kronberg and Boehringer (2001) examined Faraday rotation measures of radio probes at relatively large impact parameters to the cores of galaxy clusters. The current study is an extension of the Clarke et al. analysis to probe the magnetic fields in the cores of galaxy clusters. We looked at the Faraday rotation of electromagnetic waves from background or imbedded radio galaxies, which were observed with the VLA in A&B arrays. Our results are consistent with previous findings and exhibit a trend towards higher rotation measures and in turn higher magnetic fields at small impact parameters to cluster cores. This research was made possible through funding from the National Science Foundation.

Using Targeted Active-Learning Exercises and Diagnostic Question Clusters to Improve Students' Understanding of Carbon Cycling in Ecosystems

Science.gov (United States)

Maskiewicz, April Cordero; Griscom, Heather Peckham; Welch, Nicole Turrill

2012-01-01

In this study, we used targeted active-learning activities to help students improve their ways of reasoning about carbon flow in ecosystems. The results of a validated ecology conceptual inventory (diagnostic question clusters [DQCs]) provided us with information about students' understanding of and reasoning about transformation of inorganic and organic carbon-containing compounds in biological systems. These results helped us identify specific active-learning exercises that would be responsive to students' existing knowledge. The effects of the active-learning interventions were then examined through analysis of students' pre- and postinstruction responses on the DQCs. The biology and non–biology majors participating in this study attended a range of institutions and the instructors varied in their use of active learning; one lecture-only comparison class was included. Changes in pre- to postinstruction scores on the DQCs showed that an instructor's teaching method had a highly significant effect on student reasoning following course instruction, especially for questions pertaining to cellular-level, carbon-transforming processes. We conclude that using targeted in-class activities had a beneficial effect on student learning regardless of major or class size, and argue that using diagnostic questions to identify effective learning activities is a valuable strategy for promoting learning, as gains from lecture-only classes were minimal. PMID:22383618

Using targeted active-learning exercises and diagnostic question clusters to improve students' understanding of carbon cycling in ecosystems.

Science.gov (United States)

Maskiewicz, April Cordero; Griscom, Heather Peckham; Welch, Nicole Turrill

2012-01-01

In this study, we used targeted active-learning activities to help students improve their ways of reasoning about carbon flow in ecosystems. The results of a validated ecology conceptual inventory (diagnostic question clusters [DQCs]) provided us with information about students' understanding of and reasoning about transformation of inorganic and organic carbon-containing compounds in biological systems. These results helped us identify specific active-learning exercises that would be responsive to students' existing knowledge. The effects of the active-learning interventions were then examined through analysis of students' pre- and postinstruction responses on the DQCs. The biology and non-biology majors participating in this study attended a range of institutions and the instructors varied in their use of active learning; one lecture-only comparison class was included. Changes in pre- to postinstruction scores on the DQCs showed that an instructor's teaching method had a highly significant effect on student reasoning following course instruction, especially for questions pertaining to cellular-level, carbon-transforming processes. We conclude that using targeted in-class activities had a beneficial effect on student learning regardless of major or class size, and argue that using diagnostic questions to identify effective learning activities is a valuable strategy for promoting learning, as gains from lecture-only classes were minimal.

Low Concentration of Exogenous Carbon Monoxide Modulates Radiation-Induced Bystander Effect in Mammalian Cell Cluster Model

Directory of Open Access Journals (Sweden)

Wenqing Wu

2016-12-01

Full Text Available During radiotherapy procedures, radiation-induced bystander effect (RIBE can potentially lead to genetic hazards to normal tissues surrounding the targeted regions. Previous studies showed that RIBE intensities in cell cluster models were much higher than those in monolayer cultured cell models. On the other hand, low-concentration carbon monoxide (CO was previously shown to exert biological functions via binding to the heme domain of proteins and then modulating various signaling pathways. In relation, our previous studies showed that exogenous CO generated by the CO releasing molecule, tricarbonyldichlororuthenium (CORM-2, at a relatively low concentration (20 µM, effectively attenuated the formation of RIBE-induced DNA double-strand breaks (DSB and micronucleus (MN. In the present work, we further investigated the capability of a low concentration of exogenous CO (CORM-2 of attenuating or inhibiting RIBE in a mixed-cell cluster model. Our results showed that CO (CORM-2 with a low concentration of 30 µM could effectively suppress RIBE-induced DSB (p53 binding protein 1, p53BP1, MN formation and cell proliferation in bystander cells but not irradiated cells via modulating the inducible nitric oxide synthase (iNOS andcyclooxygenase-2 (COX-2. The results can help mitigate RIBE-induced hazards during radiotherapy procedures.

Carbon and carbon-14 in lunar soil 14163

International Nuclear Information System (INIS)

Fireman, E.L.; Stoenner, R.W.

1981-01-01

Carbon is removed from the surface of lunar soil 14163 size fractions by combustions at 500 and 1000 0 C in an oxygen stream and the carbon contents and the carbon-14 activities are measured. The carbon contents are inversely correlated with grain size. A measured carbon content of 198 ppM for bulk 14163, obtained by combining the size fraction results, is modified to 109 +- 12 ppM by a carbon contamination correction. This value is in accord with a previous determination, 110 ppM, for bulk 14163. The small ( 53 μ) grains, 11.2 +- 2.0 dpm/kg. The combusted carbon and carbon-14 are attributed mainly to solar-wind implantation. Melt extractions of carbon-14 from the combusted soil samples gave essentially identical activities, 21.0 +- 1.5 and 19.2 +- 2.0 dpm/kg for the small and large grains, and are attributed to cosmic-ray spallation-produced carbon-14

The detection of clusters in rare diseases

Energy Technology Data Exchange (ETDEWEB)

Besag, J. (Washington Univ., Seattle, WA (USA) Newcastle upon Tyne Univ. (UK)); Newell, J. (Newcastle upon Tyne Univ. (UK))

1991-01-01

Tests for clustering of rare diseases investigate whether an observed pattern of cases in one or more geographical regions could reasonably have arisen by chance alone, bearing in mind the variation in background population density. In contrast, tests for the detection of clusters are concerned with screening a large region for evidence of individual 'hot spots' of disease but without any preconception about their likely locations; the results of such tests may form the basis for subsequent small area investigations, statistical or non-statistical, but will rarely be an end in themselves. The main intention of the paper is to describe and illustrate a new technique for the identification of small clusters of disease. A secondary purpose is to discuss some common pitfalls in the application of tests of clustering to epidemiological data. (author).

Small-number statistics near the clustering transition in a compartementalized granular gas

NARCIS (Netherlands)

Mikkelsen, René; van der Weele, Ko; van der Meer, Devaraj; van Hecke, Martin; Lohse, Detlef

2005-01-01

Statistical fluctuations are observed to profoundly influence the clustering behavior of granular material in a vibrated system consisting of two connected compartments. When the number of particles N is sufficiently large sN<300 is sufficientd, the clustering follows the lines of a standard

Comparison of population-averaged and cluster-specific models for the analysis of cluster randomized trials with missing binary outcomes: a simulation study

Directory of Open Access Journals (Sweden)

Ma Jinhui

2013-01-01

Full Text Available Abstracts Background The objective of this simulation study is to compare the accuracy and efficiency of population-averaged (i.e. generalized estimating equations (GEE and cluster-specific (i.e. random-effects logistic regression (RELR models for analyzing data from cluster randomized trials (CRTs with missing binary responses. Methods In this simulation study, clustered responses were generated from a beta-binomial distribution. The number of clusters per trial arm, the number of subjects per cluster, intra-cluster correlation coefficient, and the percentage of missing data were allowed to vary. Under the assumption of covariate dependent missingness, missing outcomes were handled by complete case analysis, standard multiple imputation (MI and within-cluster MI strategies. Data were analyzed using GEE and RELR. Performance of the methods was assessed using standardized bias, empirical standard error, root mean squared error (RMSE, and coverage probability. Results GEE performs well on all four measures — provided the downward bias of the standard error (when the number of clusters per arm is small is adjusted appropriately — under the following scenarios: complete case analysis for CRTs with a small amount of missing data; standard MI for CRTs with variance inflation factor (VIF 50. RELR performs well only when a small amount of data was missing, and complete case analysis was applied. Conclusion GEE performs well as long as appropriate missing data strategies are adopted based on the design of CRTs and the percentage of missing data. In contrast, RELR does not perform well when either standard or within-cluster MI strategy is applied prior to the analysis.

Developing cluster strategy of apples dodol SMEs by integration K-means clustering and analytical hierarchy process method

Science.gov (United States)

Mustaniroh, S. A.; Effendi, U.; Silalahi, R. L. R.; Sari, T.; Ala, M.

2018-03-01

The purposes of this research were to determine the grouping of apples dodol small and medium enterprises (SMEs) in Batu City and to determine an appropriate development strategy for each cluster. The methods used for clustering SMEs was k-means. The Analytical Hierarchy Process (AHP) approach was then applied to determine the development strategy priority for each cluster. The variables used in grouping include production capacity per month, length of operation, investment value, average sales revenue per month, amount of SMEs assets, and the number of workers. Several factors were considered in AHP include industry cluster, government, as well as related and supporting industries. Data was collected using the methods of questionaire and interviews. SMEs respondents were selected among SMEs appels dodol in Batu City using purposive sampling. The result showed that two clusters were formed from five apples dodol SMEs. The 1stcluster of apples dodol SMEs, classified as small enterprises, included SME A, SME C, and SME D. The 2ndcluster of SMEs apples dodol, classified as medium enterprises, consisted of SME B and SME E. The AHP results indicated that the priority development strategy for the 1stcluster of apples dodol SMEs was improving quality and the product standardisation, while for the 2nd cluster was increasing the marketing access.

Evaluation of Hierarchical Clustering Algorithms for Document Datasets

National Research Council Canada - National Science Library

Zhao, Ying; Karypis, George

2002-01-01

Fast and high-quality document clustering algorithms play an important role in providing intuitive navigation and browsing mechanisms by organizing large amounts of information into a small number of meaningful clusters...

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.

Tight-binding study of the structural and magnetic properties of vanadium clusters

International Nuclear Information System (INIS)

Zhao Jijun; Lain, K.D.

1995-01-01

The structural and magnetic properties of small vanadium clusters are studied in the framework of tight-binding theory. According to parameters of the cluster dimer and bulk solid, we developed a tight-binding interatomic potential and calculated the bonding energies for the different possible structures to determine the ground state atomic configurations of the small vanadium clusters. The theoretical bonding energies for the vanadium clusters agree with the experiment much better than the simple droplet model. However, the calculated values for the clusters of odd atomic number are somewhat higher than the measured ones, corresponding to the pair occupation of delocalized 4s 1 electrons. Based on the optimized geometries, we study the magnetic properties of these clusters through a parametrized Hubbard Hamiltonian. We find the small V clusters of ground-state structures exhibit antiferromagnetic behavior while the alignment of local moments in the clusters with the unoptimized structures may show either ferromagnetic or antiferromagnetic characteristics. The average magnetic moments of the clusters decrease nonmonotonically as cluster size increases and the theoretical results are consistent with the upper limits obtained from a recent experiment. (orig.)

The structure of carbon black-elastomer composites by small-angle neutron scattering and the method of contrast variation

International Nuclear Information System (INIS)

Hjelm, R.P.; Wampler, W.; Gerspacher, M.

1996-01-01

We have been exploring the use of small-angle neutron scattering and the method of contrast variation to give a new look at a very old problem: reinforcement of elastomers by carbon black in durable rubber products. Carbon black has a hierarchy of structures consisting of particles covalently bound into aggregates, which in turn associate by weak interactions into agglomerates. We found that in one carbon black, HSA, the aggregates are rodlike, containing an average of 4-6 particles. The aggregates have an outer graphitic shell and an inner core of lower density carbon. The core is continuous throughout the carbon black aggregate. Contrast variation of swollen HSA-polyisoprene gels shows that the HSA is completely embedded in polyisoprene and that the agglomerates are formed predominantly by end on associations of the rodlike aggregates. The surface structure of the carbon black appears smooth over length scales above about 10 angstrom. Further studies using production carbon blacks suggest that these structural characteristics are generally present in commercial rubber composites

Experimental investigations of hydrogen cluster ions

International Nuclear Information System (INIS)

Lumig, H.A. van.

1978-01-01

Experiments to obtain information about the structure and stability of small hydrogen cluster ions have been performed. Attenuation and fragmentation measurements are presented of hydrogen cluster ions colliding with nitrogen, argon, hydrogen and helium over fixed energy ranges. The total collision and differential fragmentation cross sections are tabulated. (C.F.)

Scientific Cluster Deployment and Recovery - Using puppet to simplify cluster management

Science.gov (United States)

Hendrix, Val; Benjamin, Doug; Yao, Yushu

2012-12-01

Deployment, maintenance and recovery of a scientific cluster, which has complex, specialized services, can be a time consuming task requiring the assistance of Linux system administrators, network engineers as well as domain experts. Universities and small institutions that have a part-time FTE with limited time for and knowledge of the administration of such clusters can be strained by such maintenance tasks. This current work is the result of an effort to maintain a data analysis cluster (DAC) with minimal effort by a local system administrator. The realized benefit is the scientist, who is the local system administrator, is able to focus on the data analysis instead of the intricacies of managing a cluster. Our work provides a cluster deployment and recovery process (CDRP) based on the puppet configuration engine allowing a part-time FTE to easily deploy and recover entire clusters with minimal effort. Puppet is a configuration management system (CMS) used widely in computing centers for the automatic management of resources. Domain experts use Puppet's declarative language to define reusable modules for service configuration and deployment. Our CDRP has three actors: domain experts, a cluster designer and a cluster manager. The domain experts first write the puppet modules for the cluster services. A cluster designer would then define a cluster. This includes the creation of cluster roles, mapping the services to those roles and determining the relationships between the services. Finally, a cluster manager would acquire the resources (machines, networking), enter the cluster input parameters (hostnames, IP addresses) and automatically generate deployment scripts used by puppet to configure it to act as a designated role. In the event of a machine failure, the originally generated deployment scripts along with puppet can be used to easily reconfigure a new machine. The cluster definition produced in our CDRP is an integral part of automating cluster deployment

Investigations on carbon cluster formation in heavy ion irradiated polymers

International Nuclear Information System (INIS)

Tripathy, S.P.; Mishra, R.; Mawar, A.K.; Dwivedi, K.K.; Khathing, D.T.; Srivastava, A.; Avasthi, D.K.; Ghosh, S.; Fink, D.

2000-01-01

In polymers, the carbonaceous clusters are supposed to be responsible for the electrical conductivity. So, the irradiation of organic polymers namely polypropylene (8μ) and polyimide (50μ) by energetic heavy ions 28 Si and 58 Ni produce significant changes in the size of these clusters leading to the corresponding change in the band gap and other electrical properties as revealed by the UV-VIS spectroscopic examinations. (author)

A highly efficient nano-cluster artificial peroxidase and its direct electrochemistry on a nano complex modified glassy carbon electrode.

Science.gov (United States)

Hong, Jun; Wang, Wei; Huang, Kun; Yang, Wei-Yun; Zhao, Ying-Xue; Xiao, Bao-Lin; Gao, Yun-Fei; Moosavi-Movahedi, Zainab; Ghourchian, Hedayatollah; Moosavi-Movahedi, Ali Akbar

2012-01-01

A nano-cluster with highly efficient peroxide activity was constructed based on nafion (NF) and cytochrome c (Cyt c). UV-Vis spectrometry and transmission electron microscopy (TEM) methods were utilized for characterization of the nano-structured enzyme or artificial peroxidase (AP). The nano-cluster was composed of a Chain-Ball structure, with an average ball size of about 40 nm. The Michaelis-Menten (K(m)) and catalytic rate (k(cat)) constants of the AP were determined to be 2.5 ± 0.4 µM and 0.069 ± 0.001 s(-1), respectively, in 50 mM PBS at pH 7.0. The catalytic efficiency of the AP was evaluated to be 0.028 ± 0.005 µM(-1) s(-1), which was 39 ± 5% as efficient as the native horseradish peroxidase (HRP). The AP was also immobilized on a functional multi-wall carbon nanotube (MWNCTs)-gold colloid nanoparticles (AuNPs) nano-complex modified glassy carbon (GC) electrode. The cyclic voltammetry of AP on the nano complex modified GC electrode showed a pair of well-defined redox peaks with a formal potential (E°') of -45 ± 2 mV (vs. Ag/AgCl) at a scan rate of 0.05 V/s. The heterogeneous electron transfer rate constant (k(s)) was evaluated to be 0.65 s(-1). The surface concentration of electroactive AP on GC electrode (Γ) was 7 × 10(-10) mol cm(-2). The apparent Michaelis-Menten constant (K(m)(app)) was 0.23 nM.

Electron attenuation in free, neutral ethane clusters.

Science.gov (United States)

Winkler, M; Myrseth, V; Harnes, J; Børve, K J

2014-10-28

The electron effective attenuation length (EAL) in free, neutral ethane clusters has been determined at 40 eV kinetic energy by combining carbon 1s x-ray photoelectron spectroscopy and theoretical lineshape modeling. More specifically, theory is employed to form model spectra on a grid in cluster size (N) and EAL (λ), allowing N and λ to be determined by optimizing the goodness-of-fit χ(2)(N, λ) between model and observed spectra. Experimentally, the clusters were produced in an adiabatic-expansion setup using helium as the driving gas, spanning a range of 100-600 molecules in mean cluster size. The effective attenuation length was determined to be 8.4 ± 1.9 Å, in good agreement with an independent estimate of 10 Å formed on the basis of molecular electron-scattering data and Monte Carlo simulations. The aggregation state of the clusters as well as the cluster temperature and its importance to the derived EAL value are discussed in some depth.

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.)

Electron density as the main parameter influencing the formation of fullerenes in a carbon plasma

International Nuclear Information System (INIS)

Churilov, G.N.; Bulina, N.V.; Novikov, P.V.; Lopatin, V.A.; Vnukova, N.G.; Bachilo, S.M.; Tsyboulski, D.; Weisman, R.B.

2002-01-01

Thermodynamic estimates are presented for the formation of spheroidal and flat carbon clusters from reactant species of different charges. Charge is shown to strongly influence the geometry and stability of flat clusters. Changes in the charge of flat clusters can promote both their folding to spheroidal structures and their dissociation. It is concluded that the fluctuations of electron concentration in carbon plasma can result in the accumulation of fullerene clusters and the dissociation of flat clusters. Computer simulations of fullerene C 60 formation from carbon clusters having different charges are carried out using the program HyperChem 5 to calculate the optimal geometry of molecules and their molecular dynamics at different temperatures [ru

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.

Analysis of the transmission characteristics of China's carbon market transaction price volatility from the perspective of a complex network.

Science.gov (United States)

Jia, Jingjing; Li, Huajiao; Zhou, Jinsheng; Jiang, Meihui; Dong, Di

2018-03-01

Research on the price fluctuation transmission of the carbon trading pilot market is of great significance for the establishment of China's unified carbon market and its development in the future. In this paper, the carbon market transaction prices of Beijing, Shanghai, Tianjin, Shenzhen, and Guangdong were selected from December 29, 2013 to March 26, 2016, as sample data. Based on the view of the complex network theory, we construct a price fluctuation transmission network model of five pilot carbon markets in China, with the purposes of analyzing the topological features of this network, including point intensity, weighted clustering coefficient, betweenness centrality, and community structure, and elucidating the characteristics and transmission mechanism of price fluctuation in China's five pilot cities. The results of point intensity and weighted clustering coefficient show that the carbon prices in the five markets remained unchanged and transmitted smoothly in general, and price fragmentation is serious; however, at some point, the price fluctuates with mass phenomena. The result of betweenness centrality reflects that a small number of price fluctuations can control the whole market carbon price transmission and price fluctuation evolves in an alternate manner. The study provides direction for the scientific management of the carbon price. Policy makers should take a positive role in promoting market activity, preventing the risks that may arise from mass trade and scientifically forecasting the volatility of trading prices, which will provide experience for the establishment of a unified carbon market in China.

Small-angle scattering, contrast variation and the study of complex composite materials: A study of the structure of carbon black

International Nuclear Information System (INIS)

Hjelm, R.P. Jr.; Seeger, P.A.; Wampler, W.A.

1993-01-01

Detailed studies are presented on the structure and aggregation of an experimental high surface area carbon black (HSA) using small-angle neutron scattering and the method of contrast variation. We find that the approximately 27 mn HSA particle form small, linear aggregates of average aggregation number 5 when suspended in cyclohexane. There is considerable density fluctuation in the interior of these particles, with the denser regions being toward the outer part of the spherically-averaged structure. This information would not have been obtained from studies of carbon black without solvent. The results will be applied to similar scattering studies on solvent-swollen bound rubber gels made from HSA-polyisoprene. These result show, however, that the strong internal fluctuations of the carbon black will limit the information that can be obtained on the structure and conformation of the elastomer in the gel. There are additional limitation from compositional heterogeneity of the sample

Atomic and electronic structure of clusters from car-Parrinello method

International Nuclear Information System (INIS)

Kumar, V.

1994-06-01

With the development of ab-initio molecular dynamics method, it has now become possible to study the static and dynamical properties of clusters containing up to a few tens of atoms. Here I present a review of the method within the framework of the density functional theory and pseudopotential approach to represent the electron-ion interaction and discuss some of its applications to clusters. Particular attention is focussed on the structure and bonding properties of clusters as a function of their size. Applications to clusters of alkali metals and Al, non-metal - metal transition in divalent metal clusters, molecular clusters of carbon and Sb are discussed in detail. Some results are also presented on mixed clusters. (author). 121 refs, 24 ifigs

Clustering of two genes putatively involved in cyanate detoxification evolved recently and independently in multiple fungal lineages

Science.gov (United States)

Fungi that have the enzymes cyanase and carbonic anhydrase show a limited capacity to detoxify cyanate, a fungicide employed by both plants and humans. Here, we describe a novel two-gene cluster that comprises duplicated cyanase and carbonic anhydrase copies, which we name the CCA gene cluster, trac...

78 FR 41369 - Certain Small Diameter Carbon and Alloy Seamless Standard, Line and Pressure Pipe From Romania...

Science.gov (United States)

2013-07-10

... Carbon and Alloy Seamless Standard, Line and Pressure Pipe From Romania: Preliminary Results of..., line and pressure pipe (small diameter seamless pipe) from Romania. The period of review (POR) is... and Alloy Seamless Standard, Line and Pressure Pipe from Romania,'' dated concurrently with this...

Toward Small-Diameter Carbon Nanotubes Synthesized from Captured Carbon Dioxide: Critical Role of Catalyst Coarsening.

Science.gov (United States)

Douglas, Anna; Carter, Rachel; Li, Mengya; Pint, Cary L

2018-05-23

Small-diameter carbon nanotubes (CNTs) often require increased sophistication and control in synthesis processes, but exhibit improved physical properties and greater economic value over their larger-diameter counterparts. Here, we study mechanisms controlling the electrochemical synthesis of CNTs from the capture and conversion of ambient CO 2 in molten salts and leverage this understanding to achieve the smallest-diameter CNTs ever reported in the literature from sustainable electrochemical synthesis routes, including some few-walled CNTs. Here, Fe catalyst layers are deposited at different thicknesses onto stainless steel to produce cathodes, and atomic layer deposition of Al 2 O 3 is performed on Ni to produce a corrosion-resistant anode. Our findings indicate a correlation between the CNT diameter and Fe metal layer thickness following electrochemical catalyst reduction at the cathode-molten salt interface. Further, catalyst coarsening during long duration synthesis experiments leads to a 2× increase in average diameters from 3 to 60 min durations, with CNTs produced after 3 min exhibiting a tight diameter distribution centered near ∼10 nm. Energy consumption analysis for the conversion of CO 2 into CNTs demonstrates energy input costs much lower than the value of CNTs-a concept that strictly requires and motivates small-diameter CNTs-and is more favorable compared to other costly CO 2 conversion techniques that produce lower-value materials and products.

From astrophysics to mesoscopic physics: a sightseeing tour in the world of clusters and fullerenes

Science.gov (United States)

Rosen, Arne; Ostling, Daniel; Apell, P.; Tomanek, D.

1996-12-01

The discovery of the fullerenes in 1985 by Kroto, Heath, O'Brien, Curl and Smalley and the development of a method for production of macroscopic amounts in 1990 by Kraetschmer, Lamb, Fostiropoulos and Huffman opened a new area of carbon research with possible production of new materials with unique properties. The field has developed further later on with discoveries of nanotubes, metal filled nanotubes, carbon onions and more recently metal covered fullerenes. All these new discoveries show how cluster science opens approaches to the area of meososcopic physics. The general trend is here in the direction from small to large contrary to the general trend of modern meososcopic physics or micro-electronics where the movement is from large to small. It is especially fascinating how the whole area of fullerene research was initiated by problems in astrophysics. Originally Kraetschmer and Huffman had the intention to explain an observed strong extinction form interstellar dust and produced in experiments special carbon soot with a characteristics optical absorption known as 'the camel hump smoke'. This paper gives a short overview of some of our more recent theoretical work of the electronic properties of C60, metal covered C60 and nanotubes. In addition some results are also presented of optical properties of metal covered C60 as a function of metal coverage.

Four- and eight-membered rings carbon nanotubes: A new class of carbon nanomaterials

Science.gov (United States)

Li, Fangfang; Lu, Junzhe; Zhu, Hengjiang; Lin, Xiang

2018-06-01

A new class of carbon nanomaterials composed of alternating four- and eight-membered rings is studied by density functional theory (DFT), including single-walled carbon nanotubes (SWCNTs) double-walled carbon nanotubes (DWCNTs) and triple-walled CNTs (TWCNTs). The analysis of geometrical structure shows that carbon atoms' hybridization in novel carbon tubular clusters (CTCs) and the corresponding carbon nanotubes (CNTs) are both sp2 hybridization; The thermal properties exhibit the high stability of these new CTCs. The results of energy band and density of state (DOS) indicate that the electronic properties of CNTs are independent of their diameter, number of walls and chirality, exhibit obvious metal properties.

Scientific Cluster Deployment and Recovery – Using puppet to simplify cluster management

International Nuclear Information System (INIS)

Hendrix, Val; Yao Yushu; Benjamin, Doug

2012-01-01

Deployment, maintenance and recovery of a scientific cluster, which has complex, specialized services, can be a time consuming task requiring the assistance of Linux system administrators, network engineers as well as domain experts. Universities and small institutions that have a part-time FTE with limited time for and knowledge of the administration of such clusters can be strained by such maintenance tasks. This current work is the result of an effort to maintain a data analysis cluster (DAC) with minimal effort by a local system administrator. The realized benefit is the scientist, who is the local system administrator, is able to focus on the data analysis instead of the intricacies of managing a cluster. Our work provides a cluster deployment and recovery process (CDRP) based on the puppet configuration engine allowing a part-time FTE to easily deploy and recover entire clusters with minimal effort. Puppet is a configuration management system (CMS) used widely in computing centers for the automatic management of resources. Domain experts use Puppet's declarative language to define reusable modules for service configuration and deployment. Our CDRP has three actors: domain experts, a cluster designer and a cluster manager. The domain experts first write the puppet modules for the cluster services. A cluster designer would then define a cluster. This includes the creation of cluster roles, mapping the services to those roles and determining the relationships between the services. Finally, a cluster manager would acquire the resources (machines, networking), enter the cluster input parameters (hostnames, IP addresses) and automatically generate deployment scripts used by puppet to configure it to act as a designated role. In the event of a machine failure, the originally generated deployment scripts along with puppet can be used to easily reconfigure a new machine. The cluster definition produced in our CDRP is an integral part of automating cluster deployment

Structure carbon materials: clusters, nanotubes, ion-implant polymers and diamonds

International Nuclear Information System (INIS)

Lapchuk, N.M.; Odzhaev, V.B.; Poklonskij, N.A.; Sviridov, D.V.

2009-01-01

The paper summarizes the series of research works dealing with the physics of nanostructured carbon materials, which were awarded a Sevchenko Prize in 2008. The paper considers the mechanism of synthesis of 3D carbon nanospecies and their nanomechanics, magnetic properties of ion-implanted diamonds, as well as the regularities of formation of novel forms of amorphous hydrogenated carbon and metal-carbon nanocomposites via ion bombardment of polymers, as well as electronic, magnetic, and structural properties of ion-implanted polymers an their possible applications in micro- and nanoelectronics. (authors)

Contribution of radiation chemistry to cluster science

International Nuclear Information System (INIS)

Belloni, J.

2006-01-01

Nanoclusters are small objects made of a few atoms, with a size of a few nanometers at most, which constitute a state of matter, named mesoscopic, intermediary between the atom and the bulk metal. In the 70's, radiation chemistry experiments have demonstrated that metal clusters exhibited indeed, due to their very small size, specific properties distinct from the bulk metal. The properties, physical and chemical, change with the number of atoms they contain. Their optical absorption spectrum, for example, as well as their redox potential, depends on the nuclearity, and also on the environment. Radiation chemistry methods have been proven to be of high potentiality to induce small and size-monodispersed metal clusters, as nanocolloids or supported on various materials. Pulse radiolysis provides the means to study the dynamics of nucleation and growth of clusters, monoand bi-metallic, from the monomers to the stable nanoparticle and to observe directly their reactivity, especially to determine during the growth their nuclearity-dependent properties, such as the redox potential. These are of crucial importance for the understanding of the mechanism of the cluster growth itself, in the radiation-induced as well as in the chemical or photochemical reduction processes, and also of the mechanism of certain catalytic reactions. (authors)

Study of pressure losses in the EL 4 cluster

International Nuclear Information System (INIS)

Berriaud, Ch.

1964-01-01

The evolution of research on the EL-4 cluster is examined here from the pressure losses point of view. These may be split up into separate pressure losses along the rode and in pressure losses corresponding to various particularities of the cluster. Tests have been carried out on series of three or four clusters placed in a channel. Water was first used, and then carbon dioxide at 60 bars. In all cases the following two parameters were varied: the Reynolds' number, and the rotation of a cluster around its axis with respect to the surrounding clusters. The influence of the gap between to successive clusters has also been studied. The first tests were carried out on clusters without jackets, the subsequent ones on clusters fitted with jackets. It was thus possible to study various types of element assemblies. The results are given in the form of curves representing: the evolution of the independent pressure loss coefficients as a function of the Reynolds number. (author) [fr

Carbon annuities and their potential to preserve tropical forests and slow global warming: an application for small-scale farmers

Energy Technology Data Exchange (ETDEWEB)

Caviglia-Harris, J.L. [Salisbury University, Salisbury, MD (United States). Dept. of Economics and Finance; Kahn, J.R. [Washington and Lee University, Lexington, VA (United States). Dept. of Economics

2003-07-01

Carbon annuities have been suggested as a means for rewarding landowners for preserving forests and sequestering carbon. Although this is an intuitively appealing approach, the benefits of the sequestration activities have not been compared with the opportunity cost of preserving the forest. This paper represents an initial attempt at analysing how large carbon annuities must be to induce a landowner in the Amazonian rainforest to accept the annuity and leave the forest intact. The benefits of carbon sequestration are computed based on estimates in the literature on the carbon contained in a hectare of rainforest and the damages associated with a ton of carbon emissions. This is compared with information on household income from Rondonia, Brazil. Our results show that, for the majority of our conservative assumptions about the damages of carbon emissions, the magnitude of an annuity is greater than the income from agriculture. For less conservative assumptions about the damages from global warming, a fraction of the annuity would be a sufficient incentive for small- scale farmers to switch to sustainable techniques that leave the forest intact. (author)

Detection of the YORP Effect for Small Asteroids in the Karin Cluster

Science.gov (United States)

Carruba, V.; Nesvorný, D.; Vokrouhlický, D.

2016-06-01

The Karin cluster is a young asteroid family thought to have formed only ≃ 5.75 Myr ago. The young age can be demonstrated by numerically integrating the orbits of Karin cluster members backward in time and showing the convergence of the perihelion and nodal longitudes (as well as other orbital elements). Previous work has pointed out that the convergence is not ideal if the backward integration only accounts for the gravitational perturbations from the solar system planets. It improves when the thermal radiation force known as the Yarkovsky effect is accounted for. This argument can be used to estimate the spin obliquities of the Karin cluster members. Here we take advantage of the fast growing membership of the Karin cluster and show that the obliquity distribution of diameter D≃ 1{--}2 km Karin asteroids is bimodal, as expected if the YORP effect acted to move obliquities toward extreme values (0° or 180°). The measured magnitude of the effect is consistent with the standard YORP model. The surface thermal conductivity is inferred to be 0.07-0.2 W m-1 K-1 (thermal inertia ≃ 300{--}500 J m-2 K-1 s{}-1/2). We find that the strength of the YORP effect is roughly ≃ 0.7 of the nominal strength obtained for a collection of random Gaussian spheroids. These results are consistent with a surface composed of rough, rocky regolith. The obliquity values predicted here for 480 members of the Karin cluster can be validated by the light-curve inversion method.

The microstructure and morphology of carbon black: A study using small angle neutron scattering and contrast variation

International Nuclear Information System (INIS)

Hjelm, R.P. Jr.; Seeger, P.A.; Wampler, W.A.; Gerspacher, M.

1994-01-01

This is a study of the microstructure of particles of an experimental high surface area carbon black (HSA) and of the morphology of the particle aggregates using small-angle neutron scattering and the method of contrast variation. Contrast variation was effected by studying suspensions of the carbon black in cyclohexane containing different fractions of deuterocyclohexane. We find that the approximately 29 nm diameter HSA particles are arranged as small, linear aggregates with average aggregation number between 4 and 6. The structure averaged over the particle population is best represented by a prolate ellipsoid of revolution with semi axes 14.5 and 76.4 nm. The surface of the aggregates appears smooth over length scales longer than 1 nm, which places an upper limit on the surface roughness observed by other methods. The intemal structure of the aggregates is described by a shell-core model, with the shell density being consistent with a graphitic structure and the core being of lower density, more like amorphous carbon. Some fraction of the core volume (0.1 to 0.2) is taken up by voids that are not accessible to the solvent. An estimate of the shell thickness gives 1 to 2 nm along the ellipsoid minor axis and 6 to 10 nm along the major axis. The particles of the aggregate appear to be fused so that the less dense amorphous core is continuous through the inner parts of the aggregate. The information that can be obtained on the internal structure using contrast variation is limited by nonheterogeneity in the chemical composition of carbon black aggregates

Study of pore growth in glassy carbon using small angle x-ray scattering

International Nuclear Information System (INIS)

Hoyt, J.

1982-07-01

Small-angle x-ray scattering was used to study the average pore size in glass-like carbon as a function of both heat-treatment time and heat-treatment temperature. A pore-growth model based on graphitization processes is presented. The simple mechanism shows that the change in the average radius of gyration with time is related to the total number of pores as a function of time, which in turn depends on the irreversible thermal-expansion phenomenon. The results of this study are inconsistent with a vacancy-migration pore-growth mechanism proposed earlier

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)

Advances in molecular vibrations and collision dynamics molecular clusters

CERN Document Server

Bacic, Zatko

1998-01-01

This volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics.The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O molecule. The next two chapters cover experimental and theoretical aspects of the energetics and vibrations of small clusters. Chapter 5 describes diffusion quantum Monte Carlo calculations and non additive three-body potential terms in molecular clusters. The next six chapters deal with hydrogen-bonded clusters, refle...

Cyclic fatigue and fracture in pyrolytic carbon-coated graphite mechanical heart-valve prostheses: role of small cracks in life prediction.

Science.gov (United States)

Dauskardt, R H; Ritchie, R O; Takemoto, J K; Brendzel, A M

1994-07-01

A fracture-mechanics based study has performed to characterize the fracture toughness and rates of cyclic fatigue-crack growth of incipient flaws in prosthetic heart-valve components made of pyrolytic carbon-coated graphite. Such data are required to predict the safe structural lifetime of mechanical heart-valve prostheses using damage-tolerant analysis. Unlike previous studies where fatigue-crack propagation data were obtained using through-thickness, long cracks (approximately 2-20 mm long), growing in conventional (e.g., compact-tension) samples, experiments were performed on physically small cracks (approximately 100-600 microns long), initiated on the surface of the pyrolytic-carbon coating to simulate reality. Small-crack toughness results were found to agree closely with those measured conventionally with long cracks. However, similar to well-known observations in metal fatigue, it was found that based on the usual computations of the applied (far-field) driving force in terms of the maximum stress intensity, Kmax, small fatigue cracks grew at rates that exceeded those of long cracks at the same applied stress intensity, and displayed a negative dependency on Kmax; moreover, they grew at applied stress intensities less than the fatigue threshold value, below which long cracks are presumed dormant. To resolve this apparent discrepancy, it is shown that long and small crack results can be normalized, provided growth rates are characterized in terms of the total (near-tip) stress intensity (incorporating, for example, the effect of residual stress); with this achieved, in principle, either form of data can be used for life prediction of implant devices. Inspection of the long and small crack results reveals extensive scatter inherent in both forms of growth-rate data for the pyrolytic-carbon material.

TURBULENT CLUSTERING OF PROTOPLANETARY DUST AND PLANETESIMAL FORMATION

International Nuclear Information System (INIS)

Pan Liubin; Padoan, Paolo; Scalo, John; Kritsuk, Alexei G.; Norman, Michael L.

2011-01-01

We study the clustering of inertial particles in turbulent flows and discuss its applications to dust particles in protoplanetary disks. Using numerical simulations, we compute the radial distribution function (RDF), which measures the probability of finding particle pairs at given distances, and the probability density function of the particle concentration. The clustering statistics depend on the Stokes number, St, defined as the ratio of the particle friction timescale, τ p , to the Kolmogorov timescale in the flow. In agreement with previous studies, we find that, in the dissipation range, the clustering intensity strongly peaks at St ≅ 1, and the RDF for St ∼ 1 shows a fast power-law increase toward small scales, suggesting that turbulent clustering may considerably enhance the particle collision rate. Clustering at inertial-range scales is of particular interest to the problem of planetesimal formation. At these large scales, the strongest clustering is from particles with τ p in the inertial range. Clustering of these particles occurs primarily around a scale where the eddy turnover time is ∼τ p . We find that particles of different sizes tend to cluster at different locations, leading to flat RDFs between different particles at small scales. In the presence of multiple particle sizes, the overall clustering strength decreases as the particle size distribution broadens. We discuss particle clustering in two recent models for planetesimal formation. We argue that, in the model based on turbulent clustering of chondrule-size particles, the probability of finding strong clusters that can seed planetesimals may have been significantly overestimated. We discuss various clustering mechanisms in simulations of planetesimal formation by gravitational collapse of dense clumps of meter-size particles, in particular the contribution from turbulent clustering due to the limited numerical resolution.

The existence of a plastic phase and a solid-liquid dynamical bistability region in small fullerene cluster (C60)7: molecular dynamics simulation

International Nuclear Information System (INIS)

Piatek, A; Dawid, A; Gburski, Z

2006-01-01

We have simulated (by the molecular dymanics (MD) method) the dynamics of fullerenes (C 60 ) in an extremely small cluster composed of only as many as seven C 60 molecules. The interaction is taken to be the full 60-site pairwise additive Lennard-Jones (LJ) potential which generates both translational and anisotropic rotational motions of each molecule. Our atomically detailed MD simulations discover the plastic phase (no translations but active reorientations of fullerenes) at low energies (temperatures) of the (C 60 ) 7 cluster. We provide the in-depth evidence of the dynamical solid-liquid bistability region in the investigated cluster. Moreover, we confirm the existence of the liquid phase in (C 60 ) 7 , the finding of Gallego et al (1999 Phys. Rev. Lett. 83 5258) obtained earlier on the basis of Girifalco's model, which assumes single-site only and spherically symmetrical interaction between C 60 molecules. We have calculated the translational and angular velocity autocorrelation functions and estimated the diffusion coefficient of fullerene in the liquid phase

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

Ab initio theoretical calculations of the electronic excitation energies of small water clusters.

Science.gov (United States)

Tachikawa, Hiroto; Yabushita, Akihiro; Kawasaki, Masahiro

2011-12-14

A direct ab initio molecular dynamics method has been applied to a water monomer and water clusters (H(2)O)(n) (n = 1-3) to elucidate the effects of zero-point energy (ZPE) vibration on the absorption spectra of water clusters. Static ab initio calculations without ZPE showed that the first electronic transitions of (H(2)O)(n), (1)B(1)←(1)A(1), are blue-shifted as a function of cluster size (n): 7.38 eV (n = 1), 7.58 eV (n = 2) and 8.01 eV (n = 3). The inclusion of the ZPE vibration strongly affects the excitation energies of a water dimer, and a long red-tail appears in the range of 6.42-6.90 eV due to the structural flexibility of a water dimer. The ultraviolet photodissociation of water clusters and water ice surfaces is relevant to these results.

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)

First-principles study on stability, and growth strategies of small AlnZr (n=1-9) clusters

Science.gov (United States)

Li, Zhi; Zhou, Zhonghao; Wang, Hongbin; Li, Shengli; Zhao, Zhen

2016-09-01

The geometries, relative stability as well as growth strategies of the AlnZr (n=1-9) clusters are investigated with spin polarized density functional theory: BLYP. The results reveal that the AlnZr clusters are more likely to form the dense accumulation structures than the AlN (N=1-10) clusters. The average binding energies of AlnZr are higher than those of AlN clusters. The AlnZr (n=3, 5, and 7) clusters are more stable than others by the differences of the total binding energies. Mülliken population analysis for the AlnZr clusters shows that the electron's adsorption ability of Zr is slightly lower than that of Al except for AlZr cluster. Local peaks of the HOMO-LUMO gap curve are found at n=3, 5, and 7. The reaction energies of AlnZr are higher, which means that AlnZr clusters are easier to react with Al clusters. Zr atom preferential reacts with Al2 cluster. Local peaks of the magnetic dipole moments are found at n=2, 5, and 8.

Proceedings of the symposium on leukemia clustering

Energy Technology Data Exchange (ETDEWEB)

Elaguppillai, V [Atomic Energy Control Board, Ottawa, ON (Canada); Goyette, J P [Atomic Energy Control Board, Ottawa, ON (Canada). Advisory Committee on Radiological Protection; Hill, G; Krewski, D [Department of National Health and Welfare, Ottawa, ON (Canada); Osborne, R V [Atomic Energy of Canada Ltd., Chalk River, ON (Canada). Chalk River Nuclear Labs.

1992-07-01

Clusters of leukemia in populations living in specific locations in various countries have been examined by scientific and medical experts for many years. In general, the reason for the existence of these clusters is unknown. The recent discovery of a small cluster of leukemias among children who were born in the vicinity of a nuclear fuel reprocessing facility in England has stimulated wide interest in the possible occurrence of clusters of leukemia around nuclear facilities. The purpose of this symposium was to present scientific evidence concerning the existence of leukemia clusters in the population, to discuss possible causes for these clusters and to suggest directions for future research. Distinguished speakers from Canada, the United Kingdom, Germany, Italy and the U.S.A. participated in this symposium. (author).

Proceedings of the symposium on leukemia clustering

International Nuclear Information System (INIS)

Elaguppillai, V.; Goyette, J.P.; Osborne, R.V.

1992-07-01

Clusters of leukemia in populations living in specific locations in various countries have been examined by scientific and medical experts for many years. In general, the reason for the existence of these clusters is unknown. The recent discovery of a small cluster of leukemias among children who were born in the vicinity of a nuclear fuel reprocessing facility in England has stimulated wide interest in the possible occurrence of clusters of leukemia around nuclear facilities. The purpose of this symposium was to present scientific evidence concerning the existence of leukemia clusters in the population, to discuss possible causes for these clusters and to suggest directions for future research. Distinguished speakers from Canada, the United Kingdom, Germany, Italy and the U.S.A. participated in this symposium. (author)

Theory of homogeneous condensation from small nuclei. I. Modified Mayer theory of physical clusters

International Nuclear Information System (INIS)

Lockett, A.M. III

1980-01-01

A theory of physical clusters is developed within the framework of the Theory of Imperfect Gases. Physical monomers and clusters are redefined diagrammatically thereby removing the unphysical nature of the usual Mayer clusters while retaining essentially all of the desirable features of the Mayer theory. The resulting formulation is simple, unambiguous, and well suited for incorporation into a kinetic theory of condensation which is computationally tractable

Communication: CO oxidation by silver and gold cluster cations: Identification of different active oxygen species

International Nuclear Information System (INIS)

Popolan, Denisia M.; Bernhardt, Thorsten M.

2011-01-01

The oxidation of carbon monoxide with nitrous oxide on mass-selected Au 3 + and Ag 3 + clusters has been investigated under multicollision conditions in an octopole ion trap experiment. The comparative study reveals that for both gold and silver cations carbon dioxide is formed on the clusters. However, whereas in the case of Au 3 + the cluster itself acts as reactive species that facilitates the formation of CO 2 from N 2 O and CO, for silver the oxidized clusters Ag 3 O x + (n= 1-3) are identified as active in the CO oxidation reaction. Thus, in the case of the silver cluster cations N 2 O is dissociated and one oxygen atom is suggested to directly react with CO, whereas a second kind of oxygen strongly bound to silver is acting as a substrate for the reaction.

Communication: CO oxidation by silver and gold cluster cations: Identification of different active oxygen species

Science.gov (United States)

Popolan, Denisia M.; Bernhardt, Thorsten M.

2011-03-01

The oxidation of carbon monoxide with nitrous oxide on mass-selected Au3+ and Ag3+ clusters has been investigated under multicollision conditions in an octopole ion trap experiment. The comparative study reveals that for both gold and silver cations carbon dioxide is formed on the clusters. However, whereas in the case of Au3+ the cluster itself acts as reactive species that facilitates the formation of CO2 from N2O and CO, for silver the oxidized clusters Ag3Ox+ (n = 1-3) are identified as active in the CO oxidation reaction. Thus, in the case of the silver cluster cations N2O is dissociated and one oxygen atom is suggested to directly react with CO, whereas a second kind of oxygen strongly bound to silver is acting as a substrate for the reaction.

Four- and eight-membered rings carbon nanotubes: A new class of carbon nanomaterials

Directory of Open Access Journals (Sweden)

Fangfang Li

2018-06-01

Full Text Available A new class of carbon nanomaterials composed of alternating four- and eight-membered rings is studied by density functional theory (DFT, including single-walled carbon nanotubes (SWCNTs double-walled carbon nanotubes (DWCNTs and triple-walled CNTs (TWCNTs. The analysis of geometrical structure shows that carbon atoms’ hybridization in novel carbon tubular clusters (CTCs and the corresponding carbon nanotubes (CNTs are both sp2 hybridization; The thermal properties exhibit the high stability of these new CTCs. The results of energy band and density of state (DOS indicate that the electronic properties of CNTs are independent of their diameter, number of walls and chirality, exhibit obvious metal properties. Keywords: Four- and eight-membered rings, Carbon nanotubes, Stability, Electronic properties

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.)

Structure of carbon and boron nitride nanotubes produced by mechano-thermal process

International Nuclear Information System (INIS)

Chen, Y.; Conway, M.; FitzGerald, J.; Williams, J.S.; Chadderton, L.T.

2002-01-01

Full text: Structure of carbon and boron nitride (BN) nanotubes produced by mechano-thermal process has been investigated by using field-emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM) including high resolution TEM. FESEM and TEM reveal that nanotubes obtained have a diameter varying from several nm to 200 nm and a length of several micrometers. The size of the nanotubes appears to depend on both milling and heating conditions. Many nanotubes are extruded from particle clusters, implying a special growth mechanism. TEM reveals single- and multi- wall tubular structures and different caps. Bomboo-type nanotubes containing small metal particles inside are also observed in both carbon and BN tubes. This investigation shows that nanotubes with controlled size and structure could be produced by the mechano-thermal process

Characterization of the dimensions of colloidal calcium carbonate dispersions in toluene with neutron small-angle scattering

International Nuclear Information System (INIS)

Vlak, W.A.H.M.; Dorrepaal, J.

1987-02-01

Calcium carbonate particles, stabilized by a surface layer, and dispersed in toluene are investigated with neutron small-angle scattering. Estimates for the dimensions of the core particle and the layer have been obtained: the layer thickness is 8.6 A and the core particle radius is 16.5 A. The limits within which these results are valid are indicated. (Auth.)

Hydrodynamic clustering of droplets in turbulence

Science.gov (United States)

Kunnen, Rudie; Yavuz, Altug; van Heijst, Gertjan; Clercx, Herman

2017-11-01

Small, inertial particles are known to cluster in turbulent flows: particles are centrifuged out of eddies and gather in the strain-dominated regions. This so-called preferential concentration is reflected in the radial distribution function (RDF; a quantitative measure of clustering). We study clustering of water droplets in a loudspeaker-driven turbulence chamber. We track the motion of droplets in 3D and calculate the RDF. At moderate scales (a few Kolmogorov lengths) we find the typical power-law scaling of preferential concentration in the RDF. However, at even smaller scales (a few droplet diameters), we encounter a hitherto unobserved additional clustering. We postulate that the additional clustering is due to hydrodynamic interactions, an effect which is typically disregarded in modeling. Using a perturbative expansion of inertial effects in a Stokes-flow description of two interacting spheres, we obtain an expression for the RDF which indeed includes the additional clustering. The additional clustering enhances the collision probability of droplets, which enhances their growth rate due to coalescence. The additional clustering is thus an essential effect in precipitation modeling.

Directional clustering in highest energy cosmic rays

International Nuclear Information System (INIS)

Goldberg, Haim; Weiler, Thomas J.

2001-01-01

An unexpected degree of small-scale clustering is observed in highest-energy cosmic ray events. Some directional clustering can be expected due to purely statistical fluctuations for sources distributed randomly in the sky. This creates a background for events originating in clustered sources. We derive analytic formulas to estimate the probability of random cluster configurations, and use these formulas to study the strong potential of the HiRes, Auger, Telescope Array and EUSO-OWL-AirWatch facilities for deciding whether any observed clustering is most likely due to nonrandom sources. For a detailed comparison to data, our analytical approach cannot compete with Monte Carlo simulations, including experimental systematics. However, our derived formulas do offer two advantages: (i) easy assessment of the significance of any observed clustering, and most importantly, (ii) an explicit dependence of cluster probabilities on the chosen angular bin size

In-Situ Observation of Solid Electrolyte Interphase Formation in Ordered Mesoporous Hard Carbon by Small-Angle Neutron Scattering

International Nuclear Information System (INIS)

Bridges, Craig A.; Paranthaman, Mariappan Parans; Sun, Xiao-Guang; Zhao, Jinkui; Dai, Sheng

2012-01-01

The aim of this work was to better understand the electrochemical processes occurring during the cycling of a lithium-ion half-cell containing ordered mesoporous hard carbon using time-resolved in situ small-angle neutron scattering (SANS). Utilizing electrolytes containing mixtures of deuterated (2H) and non-deuterated (1H) carbonates, we have addressed the challenging task of monitoring the formation and evolution of the solid-electrolyte interphase (SEI) layer. An evolution occurs in the SEI layer during discharge from a composition dominated by a higher scattering length density (SLD) lithium salt, to a lower SLD lithium salt for the ethylene carbonate/dimethyl carbonate (EC/DMC) mixture employed. By comparing half-cells containing different solvent deuteration levels, we show that it is possible to observe both SEI formation and lithium intercalation occurring concurrently at the low voltage region in which lithium intercalates into the hard carbon. These results demonstrate that SANS can be employed to monitor complicated electrochemical processes occurring in rechargeable batteries, in a manner that simultaneously provides information on the composition and microstructure of the electrode.

DUST PRODUCTION AND MASS LOSS IN THE GALACTIC GLOBULAR CLUSTER NGC 362

International Nuclear Information System (INIS)

Boyer, Martha L.; Gordon, Karl D.; Meixner, Margaret; Sewilo, Marta; Shiao, Bernie; Whitney, Barbara; McDonald, Iain; Van Loon, Jacco Th.; Oliveira, Joana M.; Babler, Brian; Bracker, Steve; Meade, Marilyn; Block, Miwa; Engelbracht, Charles; Misselt, Karl; Hora, Joe; Indebetouw, Remy

2009-01-01

We investigate dust production and stellar mass loss in the Galactic globular cluster NGC 362. Due to its close proximity to the Small Magellanic Cloud (SMC), NGC 362 was imaged with the Infrared Array Camera and Multiband Imaging Photometer cameras onboard the Spitzer Space Telescope as part of the Surveying the Agents of Galaxy Evolution (SAGE-SMC) Spitzer Legacy program. We detect several cluster members near the tip of the red giant branch (RGB) that exhibit infrared excesses indicative of circumstellar dust and find that dust is not present in measurable quantities in stars below the tip of the RGB. We modeled the spectral energy distribution (SED) of the stars with the strongest IR excess and find a total cluster dust mass-loss rate of 3.0 +2.0 -1.2 x 10 -9 M sun yr -1 , corresponding to a gas mass-loss rate of 8.6 +5.6 -3.4 x 10 -6 M sun yr -1 , assuming [Fe/H] =-1.16. This mass loss is in addition to any dustless mass loss that is certainly occurring within the cluster. The two most extreme stars, variables V2 and V16, contribute up to 45% of the total cluster dust-traced mass loss. The SEDs of the more moderate stars indicate the presence of silicate dust, as expected for low-mass, low-metallicity stars. Surprisingly, the SED shapes of the stars with the strongest mass-loss rates appear to require the presence of amorphous carbon dust, possibly in combination with silicate dust, despite their oxygen-rich nature. These results corroborate our previous findings in ω Centauri.

Measuring Gravitational Flexion in ACS Clusters

Science.gov (United States)

Goldberg, David

2005-07-01

We propose measurement of the gravitational "Flexion" signal in ACS cluster images. The flexion, or "arciness" of a lensed background galaxy arises from variations in the lensing field. As a result, it is extremely sensitive to small scale perturbations in the field, and thus, to substructure in clusters. Moreover, because flexion represents gravitationally induced asymmetries in the lensed image, it is completely separable from traditional measurements of shear, which focus on the induced ellipticity of the image, and thus, the two signals may be extracted simultaneously. Since typical galaxies are roughly symmetric upon 180 degree rotation, even a small induced flexion can potentially produce a noticeable effect {Goldberg & Bacon, 2005}. We propose the measurement of substructure within approximately 4 clusters with high-quality ACS data, and will further apply a test of a new tomographic technique whereby comparisons of lensed arcs at different redshifts may be used to estimate the background cosmology, and thus place constraints on the equation of state of dark energy.

Gold cluster carbonyls: saturated adsorption of CO on gold cluster cations, vibrational spectroscopy, and implications for their structures.

Science.gov (United States)

Fielicke, André; von Helden, Gert; Meijer, Gerard; Pedersen, David B; Simard, Benoit; Rayner, David M

2005-06-15

We report on the interaction of carbon monoxide with cationic gold clusters in the gas phase. Successive adsorption of CO molecules on the Au(n)(+) clusters proceeds until a cluster size specific saturation coverage is reached. Structural information for the bare gold clusters is obtained by comparing the saturation stoichiometry with the number of available equivalent sites presented by candidate structures of Au(n)(+). Our findings are in agreement with the planar structures of the Au(n)(+) cluster cations with n < or = 7 that are suggested by ion mobility experiments [Gilb, S.; Weis, P.; Furche, F.; Ahlrichs, R.; Kappes, M. M. J. Chem. Phys. 2001, 116, 4094]. By inference we also establish the structure of the saturated Au(n)(CO)(m)(+) complexes. In certain cases we find evidence suggesting that successive adsorption of CO can distort the metal cluster framework. In addition, the vibrational spectra of the Au(n)(CO)(m)(+) complexes in both the CO stretching region and in the region of the Au-C stretch and the Au-C-O bend are measured using infrared photodepletion spectroscopy. The spectra further aid in the structure determination of Au(n)(+), provide information on the structure of the Au(n)(+)-CO complexes, and can be compared with spectra of CO adsorbates on deposited clusters or surfaces.

First-principles studies on graphene-supported transition metal clusters

International Nuclear Information System (INIS)

Sahoo, Sanjubala; Khanna, Shiv N.; Gruner, Markus E.; Entel, Peter

2014-01-01

Theoretical studies on the structure, stability, and magnetic properties of icosahedral TM 13 (TM = Fe, Co, Ni) clusters, deposited on pristine (defect free) and defective graphene sheet as well as graphene flakes, have been carried out within a gradient corrected density functional framework. The defects considered in our study include a carbon vacancy for the graphene sheet and a five-membered and a seven-membered ring structures for graphene flakes (finite graphene chunks). It is observed that the presence of defect in the substrate has a profound influence on the electronic structure and magnetic properties of graphene-transition metal complexes, thereby increasing the binding strength of the TM cluster on to the graphene substrate. Among TM 13 clusters, Co 13 is absorbed relatively more strongly on pristine and defective graphene as compared to Fe 13 and Ni 13 clusters. The adsorbed clusters show reduced magnetic moment compared to the free clusters

Photo-induced transformation process at gold clusters-semiconductor interface: Implications for the complexity of gold clusters-based photocatalysis

Science.gov (United States)

Liu, Siqi; Xu, Yi-Jun

2016-03-01

The recent thrust in utilizing atomically precise organic ligands protected gold clusters (Au clusters) as photosensitizer coupled with semiconductors for nano-catalysts has led to the claims of improved efficiency in photocatalysis. Nonetheless, the influence of photo-stability of organic ligands protected-Au clusters at the Au/semiconductor interface on the photocatalytic properties remains rather elusive. Taking Au clusters-TiO2 composites as a prototype, we for the first time demonstrate the photo-induced transformation of small molecular-like Au clusters to larger metallic Au nanoparticles under different illumination conditions, which leads to the diverse photocatalytic reaction mechanism. This transformation process undergoes a diffusion/aggregation mechanism accompanied with the onslaught of Au clusters by active oxygen species and holes resulting from photo-excited TiO2 and Au clusters. However, such Au clusters aggregation can be efficiently inhibited by tuning reaction conditions. This work would trigger rational structural design and fine condition control of organic ligands protected-metal clusters-semiconductor composites for diverse photocatalytic applications with long-term photo-stability.

Fe-Mo double perovskite: From small clusters to bulk material

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