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Sample records for au cluster properties

  1. Understanding the structural properties and thermal stabilities of Au-Pd-Pt trimetallic clusters

    NASA Astrophysics Data System (ADS)

    Zhao, Zheng; Li, Mingjiang; Cheng, Daojian; Zhu, Jiqin

    2014-09-01

    In this work, surface segregation phenomena of Au-Pd-Pt trimetallic clusters are investigated by using semi-grand Monte Carlo simulations based on the Gupta potential. It is found that Au atoms are systematically segregated on the surface of the Au-Pd-Pt clusters (6-24 at.% higher than the overall Au concentration), due to the competition among the surface energies of Au, Pd, and Pt. The melting properties of Au-Pd-Pt trimetallic clusters with different composition and size are investigated by using molecular dynamics simulations, based on the same Gupta potential. It is found that the Au-Pd-Pt trimetallic cluster with the highest melting point corresponds to the one with the most stable structure. In addition, linear decrease in cluster melting point with the inverse cluster diameter is predicted for both pure and trimetallic clusters, which is well-known as the Pawlow's law.

  2. Chemical properties of size-selected Au clusters treated under ambient conditions

    NASA Astrophysics Data System (ADS)

    Lim, Dong Chan; Dietsche, Rainer; Ganteför, Gerd; Kim, Young Dok

    2008-05-01

    Mass-selected Au clusters consisting of 5-8 atoms deposited on silica were treated with water and aqueous NaOH solution, and the change of their chemical properties upon these treatments was studied. With water, no change was observed, indicating that the clusters survive as individual entities under such realistic conditions. After immersing the samples into the NaOH solution, a change of the oxidation behaviors of the Au clusters was found to occur; the originally oxidation resistant Au 5 and Au 7 become more reactive than the other clusters towards oxidation. Non-scalable chemical behaviors can be obtained from the small clusters even under realistic conditions.

  3. Structures, stabilities, and magnetic properties of the Fe n Au (n = 1-12) clusters

    NASA Astrophysics Data System (ADS)

    Jin, Lv; Jiang-Yan, Zhang; Rui-Rui, Liang; Hai-Shun, Wu

    2016-06-01

    The configurations, stabilities, electronic, and magnetic properties of Fe n Au (n = 1-12) clusters are investigated systematically by using the relativistic all-electron density functional theory with the generalized gradient approximation. The substitutional effects of Au in Fe n+1 (n = 1, 2, 4, 5, 10-12) clusters are found in optimized structures which keep the similar frameworks with the most stable Fe n+1 clusters. And the growth way for Fe n Au (n = 6-9) clusters is that the Au atom occupies a peripheral position of Fe n cluster. The peaks appear respectively at n = 6 and 9 for Fe n Au clusters and at n = 5 and 10 for Fe n+1 clusters based on the size dependence of second-order difference of energy, implying that these clusters possess relatively high stabilities. The analysis of atomic net charge Q indicates that the charge always transfers from Fe to Au atom which causes the Au atom to be nearly non-magnetic, and the doped Au atom has little effect on the average magnetic moment of Fe atoms in Fe n Au cluster. Finally, the total magnetic moment is reduced by 3 μB for each of Fe n Au clusters except n = 3, 11, and 12 compared with for corresponding pure Fe n +1 clusters. Project supported by the National Natural Science Foundation of China (Grant No. 21301112) and the Ph. D. Program Foundation of the Education Ministry of China (Grant No. 20131404120001).

  4. Structures, stabilities, and magnetic properties of the Fe n Au (n = 1‑12) clusters

    NASA Astrophysics Data System (ADS)

    Jin, Lv; Jiang-Yan, Zhang; Rui-Rui, Liang; Hai-Shun, Wu

    2016-06-01

    The configurations, stabilities, electronic, and magnetic properties of Fe n Au (n = 1‑12) clusters are investigated systematically by using the relativistic all-electron density functional theory with the generalized gradient approximation. The substitutional effects of Au in Fe n+1 (n = 1, 2, 4, 5, 10‑12) clusters are found in optimized structures which keep the similar frameworks with the most stable Fe n+1 clusters. And the growth way for Fe n Au (n = 6‑9) clusters is that the Au atom occupies a peripheral position of Fe n cluster. The peaks appear respectively at n = 6 and 9 for Fe n Au clusters and at n = 5 and 10 for Fe n+1 clusters based on the size dependence of second-order difference of energy, implying that these clusters possess relatively high stabilities. The analysis of atomic net charge Q indicates that the charge always transfers from Fe to Au atom which causes the Au atom to be nearly non-magnetic, and the doped Au atom has little effect on the average magnetic moment of Fe atoms in Fe n Au cluster. Finally, the total magnetic moment is reduced by 3 μB for each of Fe n Au clusters except n = 3, 11, and 12 compared with for corresponding pure Fe n +1 clusters. Project supported by the National Natural Science Foundation of China (Grant No. 21301112) and the Ph. D. Program Foundation of the Education Ministry of China (Grant No. 20131404120001).

  5. Strong non-linear effects in the chiroptical properties of the ligand-exchanged Au38 and Au40 clusters

    NASA Astrophysics Data System (ADS)

    Knoppe, Stefan; Dass, Amala; Bürgi, Thomas

    2012-06-01

    Ligand exchange reactions on size-selected Au38(2-PET)24 and Au40(2-PET)24 clusters (2-PET: 2-phenylethylthiol) with mono- and bi-dentate chiral thiols were performed. The reactions were monitored with MALDI mass spectrometry and the arising chiroptical properties were compared to the number of incorporated chiral ligands. Only a small fraction of chiral ligands is needed to induce significant optical activity to the clusters. The use of bidentate 1,1'-binaphthyl-2,2'-dithiol (BINAS) leads to slow exchange, but the optical activity measured is strong. Moreover, a non-linear behaviour between optical activity and the number of chiral ligands is found in the BINAS case for both Au38 and Au40, which may indicate different exchange rates of enantiopure BINAS with the enantiomers of inherently chiral (but racemic) clusters. This is ascribed to effects arising from the bidentate nature of BINAS. In contrast, the use of monodentate camphor-10-thiol (CamSH) leads to comparably fast exchange on both clusters. The arising optical activity is weak. This is the first study where chiroptical effects are directly correlated with the composition of the ligand shell.Ligand exchange reactions on size-selected Au38(2-PET)24 and Au40(2-PET)24 clusters (2-PET: 2-phenylethylthiol) with mono- and bi-dentate chiral thiols were performed. The reactions were monitored with MALDI mass spectrometry and the arising chiroptical properties were compared to the number of incorporated chiral ligands. Only a small fraction of chiral ligands is needed to induce significant optical activity to the clusters. The use of bidentate 1,1'-binaphthyl-2,2'-dithiol (BINAS) leads to slow exchange, but the optical activity measured is strong. Moreover, a non-linear behaviour between optical activity and the number of chiral ligands is found in the BINAS case for both Au38 and Au40, which may indicate different exchange rates of enantiopure BINAS with the enantiomers of inherently chiral (but racemic) clusters

  6. Strong non-linear effects in the chiroptical properties of the ligand-exchanged Au38 and Au40 clusters.

    PubMed

    Knoppe, Stefan; Dass, Amala; Bürgi, Thomas

    2012-07-21

    Ligand exchange reactions on size-selected Au(38)(2-PET)(24) and Au(40)(2-PET)(24) clusters (2-PET: 2-phenylethylthiol) with mono- and bi-dentate chiral thiols were performed. The reactions were monitored with MALDI mass spectrometry and the arising chiroptical properties were compared to the number of incorporated chiral ligands. Only a small fraction of chiral ligands is needed to induce significant optical activity to the clusters. The use of bidentate 1,1'-binaphthyl-2,2'-dithiol (BINAS) leads to slow exchange, but the optical activity measured is strong. Moreover, a non-linear behaviour between optical activity and the number of chiral ligands is found in the BINAS case for both Au(38) and Au(40), which may indicate different exchange rates of enantiopure BINAS with the enantiomers of inherently chiral (but racemic) clusters. This is ascribed to effects arising from the bidentate nature of BINAS. In contrast, the use of monodentate camphor-10-thiol (CamSH) leads to comparably fast exchange on both clusters. The arising optical activity is weak. This is the first study where chiroptical effects are directly correlated with the composition of the ligand shell. PMID:22653001

  7. Probing the Unique Size-Dependent Properties of Small Au Clusters, Au Alloy Clusters, and CO Chemisorbed Au Clusters in the Gas Phase

    SciTech Connect

    Zhai, Hua-jin; Li, Xi; Wang, Lai S.

    2007-04-01

    When materials are reduced in size to the nanometer scale, their physical and chemical properties undergo major changes and become size-dependent, forming the foundation for nanoscience and nanotechnology. Gold nanoparticles and small gold clusters have been the focus of intensive research activities lately. The modern “goldrush” is largely motivated by the recent discoveries that (i) nanogold shows unexpected catalytic properties for a wide spectrum of chemical reactions [1], (ii) nanogold enables selective binding to biomolecules such as DNA and thus can serve as biosensors [2], (iii) gold has important potential applications in nanoelectronics [3,4], and (iv) gold clusters and gold-containing compounds possess unique chemical properties [5]. All these golden discoveries have made gold a surprising and rewarding subject of investigation in nanoscience and cluster science. Indeed, some of our oldest notions regarding gold, such as its inertness, are being changed dramatically by the recent findings in nanogold.

  8. Quantum-size effect on the electronic and optical properties of hybrid TiO{sub 2}/Au clusters

    SciTech Connect

    Liu, Chun-Sheng E-mail: yexiaojuan1980@gmail.com; Wang, Xiangfu; Yan, Xiaohong; Ye, Xiaojuan E-mail: yexiaojuan1980@gmail.com; Zeng, Zhi

    2014-08-07

    Although TiO{sub 2}/Au nanosystems exhibit high photocatalytic activities under solar radiation in the experiment, the quantum-size effect of TiO{sub 2} on the growth, electronic properties, and reactivity of Au clusters remains elusive. Using (time dependent) density functional theory, it is found that Au atoms attach to low-coordinated Ti and O atoms and serve as seeds for the growth of Au clusters, and the electronic (optical) properties of hybrid Au-TiO{sub 2} nano-clusters depend strongly upon the type of supported Au clusters. Interestingly, decorating TiO{sub 2} nano-particles with even-numbered Au clusters (Au{sub 8} or Au{sub 10}) can enhance the photocatalytic activity by: (i) spatially separating electron and hole states and (ii) balancing redox strength and visible light absorption. Furthermore, the interactions between the Au-TiO{sub 2} clusters and a single water molecule have been studied. It will open up new avenues for exploring controlled photocatalysts in semiconductor-based quantum-confined systems.

  9. Au20: A Tetrahedral Cluster

    SciTech Connect

    Li, Jun; Li, Xi; Zhai, Hua Jin; Wang, Lai S.

    2003-02-07

    Photoelectron spectroscopy revealed that a 20 atom gold cluster has an extremely large energy gap, which is even greater than that of C60, and an electron affinity comparable with that of C60. This observation suggests that the Au20 cluster must be extremely stable and chemically inert. Using relativistic density functional calculations, we found that Au20 possesses a remarkable tetrahedral structure, which is a fragment of the bulk face-centered cubic lattice of gold with a small structural relaxation. Au20 is thus a true cluster molecule, while at the same time it is exactly part of the bulk, but with very different properties. The tetrahedral Au20 may possess interesting catalytic properties and may be synthesized in bulk quantity or assembled on non-interacting surfaces.

  10. 20-nanogold Au20(Td) cluster and its hollow cage isomers: structural and energetic properties

    NASA Astrophysics Data System (ADS)

    Kryachko, E. S.; Remacle, F.

    2010-11-01

    The present work discusses the capability of 20-nanogold low-energy clusters to encage atomic and molecular species and investigates hollow cages of Au20, their structures and stability, and their void reactivity. We begin with performing a systematic computational search of hollow cages on the potential energy surface of doubly anionic Au20 which, according to the experimental abundance spectra of Au202-, has an approximately degenerate ground state. Since the computed second electron affinity of the neutral tetrahedral ground-state cluster Au20(Td) agrees well with the experimental value EA2expt(Au20), this ground state is thus partly occupied by [Au20(Td)]2- whose original neutral Td-symmetry is broken. Determining the other, yet unknown isomer and applying 'reverse' charge state mappings Z = -2 Rightarrow Z = 0, ±1, we identify stable and low-energy Au20 hollow cages which are further studied from different angles and compared with Au20Z(Td). The void reactivity of these 20-nanogold hollow cages is the key theme - it is suggested that, together with the global characteristics, such as the ionization potential and electron affinity, the molecular electrostatic potential and HOMO-LUMO patterns are actually tools that may shed a light on the general features of voids of these golden fullerenes and their capability to encage H and Li. The confinement character of the studied golden fullerenes is compared with the classical examples, C60 in particular.

  11. The magic gold cluster Au20

    NASA Astrophysics Data System (ADS)

    Kryachko, E. S.; Remacle, F.

    The 20-nanogold cluster Au20 exhibits a large variety of two- and three-dimensional isomeric forms. Among them is the ground-state isomer Au20(Td) representing the stable cluster with a unique tetrahedral shape, with all atoms on the surface, and large HOMO-LUMO gap which even slightly exceeds that of the buckyball fullerene C60. The anionic cluster Au-20(Td) that holds its parent tetrahedral symmetry features a high catalytic activity. The list of the properties of the 20-nanogold clusters surveyed in the present work ranges from the energetic order of stability of its isomers to the optical absorption and excitation spectra of the Au20(Td) cluster. We also report the structures and properties of its doubly charged clusters Au2+20 and Au2-20 and computationally confirm that Au2-20 is indeed stable. The zero-point-energy-corrected adiabatic second electron affinity of Au20(Td) amounts to 0.43-0.53 eV that is consistent with the experimental data. In addition, we provide computational evidence of the existence of the novel, hollow cage isomer of Au20 and analyze its key properties.0

  12. Structural and electronic properties of Au{sub n−x}Pt{sub x} (n = 2–14; x ⩽ n) clusters: The density functional theory investigation

    SciTech Connect

    Yuan, H. K.; Kuang, A. L.; Tian, C. L.; Chen, H.

    2014-03-15

    The structural evolutions and electronic properties of bimetallic Au{sub n–x}Pt{sub x} (n = 2–14; x ⩽ n) clusters are investigated by using the density functional theory (DFT) with the generalized gradient approximation (GGA). The monatomic doping Au{sub n–1}Pt clusters are emphasized and compared with the corresponding pristine Au{sub n} clusters. The results reveal that the planar configurations are favored for both Au{sub n–1}Pt and Au{sub n} clusters with size up to n = 13, and the former often employ the substitution patterns based on the structures of the latter. The most stable clusters are Au{sub 6} and Au{sub 6}Pt, which adopt regular planar triangle (D{sub 3h}) and hexagon-ring (D{sub 6h}) structures and can be regarded as the preferential building units in designing large clusters. For Pt-rich bimetallic clusters, their structures can be obtained from the substitution of Pt atoms by Au atoms from the Pt{sub n} structures, where Pt atoms assemble together and occupy the center yet Au atoms prefer the apex positions showing a segregation effect. With respect to pristine Au clusters, Au{sub n}Pt clusters exhibit somewhat weaker and less pronounced odd-even oscillations in the highest occupied and lowest unoccupied molecular-orbital gaps (HOMO-LUMO gap), electron affinity (EA), and ionization potential (IP) due to the partially released electron pairing effect. The analyses of electronic structure indicate that Pt atoms in AuPt clusters would delocalize their one 6s and one 5d electrons to contribute the electronic shell closure. The sp-d hybridizations as well as the d-d interactions between the host Au and dopant Pt atoms result in the enhanced stabilities of AuPt clusters.

  13. Equilibrium geometries, stabilities, and electronic properties of the cationic Au n Be + (n = 1-8) clusters: comparison with pure gold clusters.

    PubMed

    Shao, Peng; Kuang, Xiao-Yu; Zhao, Ya-Ru; Li, Yan-Fang; Wang, Su-Juan

    2012-08-01

    Ab initio method based on density functional theory at PW91PW91 level has been applied in studying the geometrical structures, relative stabilities, and electronic properties of small bimetallic Au(n)Be(+) (n = 1-8) cluster cations. The geometrical optimizations indicate that a transition point from preferentially planar (two-dimensional) to three-dimensional (3D) structures occurs at n = 6. The relative stabilities of Au(n)Be(+) clusters for the ground-state structures are analyzed based on the averaged binding energies, fragmentation energies, and second-order difference of energies. The calculated results reveal that the AuBe(+) and Au(5)Be(+) clusters possess higher relative stability for small size Au(n)Be(+) (n = 1-8) clusters. The HOMO-LUMO energy gaps as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. Sequently, the natural population analysis and polarizability for our systems have been analyzed and compared further.

  14. Structure, stability, and electronic property of carbon-doped gold clusters Au{sub n}C{sup −} (n = 1–10): A density functional theory study

    SciTech Connect

    Yan, Li-Li; Liu, Yi-Rong; Huang, Teng; Jiang, Shuai; Wen, Hui; Gai, Yan-Bo; Zhang, Wei-Jun E-mail: wjzhang@aiofm.ac.cn; Huang, Wei E-mail: wjzhang@aiofm.ac.cn

    2013-12-28

    The equilibrium geometric structures, relative stabilities, and electronic properties of Au{sub n}C{sup −} and Au{sub n+1}{sup −} (n = 1–10) clusters are systematically investigated using density functional theory with hyper-generalized gradient approximation. The optimized geometries show that one Au atom capped on Au{sub n−1}C{sup −} clusters is a dominant growth pattern for Au{sub n}C{sup −} clusters. In contrast to Au{sub n+1}{sup −} clusters, Au{sub n}C{sup −} clusters are most stable in a quasi-planar or three-dimensional structure because C doping induces the local non-planarity while the rest of the structure continues to grow in a planar mode, resulting in an overall non-2D configuration. The relative stability calculations show that the impurity C atom can significantly enhance the thermodynamic stability of pure gold clusters. Moreover, the effect of C atom on the Au{sub n}{sup −} host decreases with the increase of cluster size. The HOMO-LUMO gap curves show that the interaction of the C atom with Au{sub n}{sup −} clusters improves the chemical stability of pure gold clusters, except for Au{sub 3}{sup −} and Au{sub 4}{sup −} clusters. In addition, a natural population analysis shows that the charges in corresponding Au{sub n}C{sup −} clusters transfer from the Au{sub n}{sup −} host to the C atom. Meanwhile, a natural electronic configuration analysis also shows that the charges mainly transfer between the 2s and 2p orbitals within the C atom.

  15. Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au(n) (n = 1-9) clusters: comparison with pure gold clusters.

    PubMed

    Zhao, Ya-Ru; Kuang, Xiao-Yu; Zheng, Bao-Bing; Wang, Su-Juan; Li, Yan-Fang

    2012-01-01

    Ab initio methods based on density functional theory at BP86 level were applied to the study of the geometrical structures, relative stabilities, and electronic properties of small bimetallic Be(2)Au(n) (n = 1-9) clusters. The optimized geometries reveal that the most stable isomers have 3D structures at n = 3, 5, 7, 8, and 9. Here, the relative stabilities were investigated in terms of the averaged atomic binding energies, fragmentation energies and second-order difference of energies. The results show that the planar Be(2)Au(4) structure is the most stable structure for Be(2)Au(n) clusters. The HOMO-LUMO gap, vertical ionization potential, vertical electron affinity and chemical hardness exhibit a pronounced even-odd alternating phenomenon. In addition, charge transfer and natural electron configuration were analyzed and compared.

  16. Opto-electronic Properties of Monolayer-Protected Clusters of Au functionalized with a New Fluorescent Ligand

    NASA Astrophysics Data System (ADS)

    Kountz, Thomas; Thanthirige, Viraj; Reber, Keith; Devadas, Mary Sajini

    Metal nanoclusters are the focus of intense study due to their interesting optical, electronic, and catalytic properties; specifically gold clusters. The applications of gold monolayer-protected clusters (MPCs) are being researched by a series of optical spectroscopic and voltammetric analyses to determine core size, atom-level composition, charge states, and optical/electrical properties. Understanding these fundamental properties is critical for both expansion of applications and creation of new MPCs. The purpose of this study is to expand the applications of gold MPCs, with the attachment of a new coumarin surface ligand - synthesized specifically for this experiment. Our focus in this research is on quantum clusters - specifically Au25(C6S)18. This MPC is researched particularly because of its inherent stability being a magic number cluster. It is created by means of a modified Burst-Schiffrin method. The applications that are influenced include but are not limited to: catalytic activity, solar energy conversion, size-tunable florescence, sensors, and optical electronics.

  17. Density functional studies of small Au clusters adsorbed on α-FeOOH: Structural and electronic properties

    NASA Astrophysics Data System (ADS)

    Fortunato, Leandro F.; Zubieta, Carolina E.; Fuente, Silvia A.; Belelli, Patricia G.; Ferullo, Ricardo M.

    2016-11-01

    We report a density functional theory (DFT) investigation on the interaction of tiny Aun (n = 1-5) clusters with the bare and hydroxylated (110) surfaces of goethite (α-FeOOH). Both adsorption and atom-by-atom nucleation processes were modeled. The adsorption is shown to be strong on the bare surface and takes place preferentially through the interaction of Au atoms with unsaturated surface oxygen anions, accompanied with an electronic charge transfer from the metal to the support. Au3, Au4 and Au5 planar structures resulted to be particularly stable due to polarization effects; indeed, Coulombic repulsion between basal Au atoms and surface oxygen anions promotes the displacement of the electronic density toward terminal Au atoms producing a Au+δ(basal)/Au-δ(terminal) polarization. On the hydroxylated surface, Au clusters adsorb more weakly with respect to the bare surface, mainly through monocoordinated surface hydroxyl groups and tricoordinated oxygen ions. Concerning the nucleation mechanism, while on the hydroxylated surface the nucleation energy is governed by the spin of the interacting systems, on the bare surface polarization effects seems to play a predominant role.

  18. Synthesis, characterization and optical properties of an amino-functionalized gold thiolate cluster: Au10(SPh-pNH2)10.

    PubMed

    Lavenn, Christophe; Albrieux, Florian; Tuel, Alain; Demessence, Aude

    2014-03-15

    Research interest in ultra small gold thiolate clusters has been rising in recent years for the challenges they offer to bring together properties of nanoscience and well-defined materials from molecular chemistry. Here, a new atomically well-defined Au10 gold nanocluster surrounded by ten 4-aminothiophenolate ligands is reported. Its synthesis followed the similar conditions reported for the elaboration of Au144(SR)60, but because the reactivity of thiophenol ligands is different from alkanethiol derivates, smaller Au10 clusters were formed. Different techniques, such as ESI-MS, elemental analysis, XRD, TGA, XPS and UV-vis-NIR experiments, have been carried out to determine the Au10(SPh-pNH2)10 formula. Photoemission experiment has been done and reveals that the Au10 clusters are weakly luminescent as opposed to the amino-based ultra-small gold clusters. This observation points out that the emission of gold thiolate clusters is highly dependent on both the structure of the gold core and the type of the ligands at the surface. In addition, ultra-small amino-functionalized clusters offer the opportunity for extended work on self-assembling networks or deposition on substrates for nanotechnologies or catalytic applications.

  19. Au clustering formation by implantation in silica: optical, magnetic and sensing properties

    NASA Astrophysics Data System (ADS)

    Mazzoldi, P.; Mattei, G.; Battaglin, G.; Bello, V.; Cesca, T.; Carturan, S.; Fernandez, C. de Julian; Maurizio, C.; Pellegrini, G.; Scian, C.

    2013-06-01

    This paper gives a review, within the contributions presented at the REM5 Conference, of the activity developed in the last years by the research Group of Nanotechnologies of the Department of Physics and Astronomy, Padova University, in cooperation with Venice and Florence Universities, concerning the chemical and physical aspects of Au nanoparticles, formed by ion implantation in the silica matrix, applied in three different scientific areas: magnetism, optics and sensing.

  20. Electrochemical formation of Au clusters in polyaniline

    SciTech Connect

    Hatchett, D.W.; Josowicz, M.; Janata, J.; Baer, D.R.

    1999-10-01

    The reduction of chloroaurate and the incorporation of Au clusters in polyaniline, PANI, films have been investigated. The chloroaurate complex is generated at the electrode surface during Cl{sup {minus}} doping of Au/PANI. FTIE and UV/vis data indicate that chloroaurate interacts with PANI and that its reduction to metallic Au occurs preferentially at the nitrogen linkages. The voltammetric and XPS results show that the uptake of both protons and anions is suppressed by the formation of Au clusters due to this interaction. The ability to reduce chloroaurate in PANI films is also demonstrated for Pt electrodes coated with PANI in solutions containing KAuCl{sub 4}. The preliminary results indicate that Au cluster size distribution remains fairly constant regardless of the method used.

  1. Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of Au(n)M (M = Al and Si, n = 1-9) clusters: comparison with pure gold clusters.

    PubMed

    Li, Yan-Fang; Mao, Ai-Jie; Li, Yang; Kuang, Xiao-Yu

    2012-07-01

    The density functional theory (DFT) method has been employed to systematically investigate the geometrical structures, relative stabilities, and electronic and magnetic properties of Au(n)M (M = Al and Si, n = 1-9) clusters for clarifying the effect of Al(Si) modulation on the gold nanostructures. Of all the clusters studied, the most stable configurations adopt a three-dimensional structure for Au(n)Al at n = 4-8 and Au(n)Si at n = 3-9, while for pure gold systems, no three-dimensional lowest energy structures are obtained. Through a careful analysis of the fragmentation energy, second-order difference of energy, HOMO-LUMO energy gap, and magnetic moment as a function of cluster size, an odd-even alternative phenomenon has been observed. The results show that the clusters with even-number valence electrons have a higher relative stability, but lower magnetic moments. Furthermore, Al(Si) doping is found to enhance the stabilities of gold frameworks. In addition, the charge analysis has been given to understand the different effects of individual doped atom on electronic properties and compared further.

  2. DNA-stabilized Ag-Au bimetallic clusters: the effects of alloying and embedding on optical properties.

    PubMed

    Palagin, Dennis; Doye, Jonathan P K

    2016-08-10

    Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical properties of AgnAun (n = 2-6) nanoalloys both as individual clusters and as clusters stabilized with the fragments of DNA of different size. We show that alloying can be used to control and tune the level of interaction between the metal atoms of the cluster and the organic fragments of the DNA ligands. For instance, gold and silver atoms are shown to exhibit synergistic effects in the process of charge transfer from the nucleobase to the cluster, with the silver atoms directly connected to the nitrogen atoms of cytosine increasing their positive partial charge, while their more electronegative neighbouring gold atoms host the excess negative charge. This allows the geometrical structures and optical absorption spectra of small bimetallic clusters to retain many of their main features upon aggregation with relatively large DNA fragments, such as a cytosine-based 9-nucleotide hairpin loop, which suggests a potential synthetic route to such hybrid metal-organic compounds, and opens up the possibility of bringing the unique tunable properties of bimetallic nanoalloys to biological applications. PMID:27459508

  3. A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au(n) (n = 1-9) clusters: comparison with pure gold clusters.

    PubMed

    Li, Yan-Fang; Kuang, Xiao-Yu; Mao, Ai-Jie; Li, Yang; Zhao, Ya-Ru

    2012-01-01

    A systematic study on the geometric structures, relative stabilities, and electronic properties of small bimetallic Au(n)Na (n = 1-9) clusters has been performed by means of first-principle density functional theory calculations at the PW91PW91 level. The results show that the optimized ground-state isomers adopt planar structures up to n = 5, and the Na-capped geometries are dominant growth patterns for n = 6-9. Dramatic odd-even alternative behaviors are obtained in the second-order difference of energies, fragmentation energies, highest occupied-lowest unoccupied molecular orbital energy gaps, and chemical hardness for both Au(n)Na and Au(n+1) clusters. It is found that Au(5)Na and Au(6) have the most enhanced stability. Here, the size evolutions of the theoretical ionization potentials are in agreement with available experimental data, suggesting a good prediction of the lowest energy structures in the present study. In addition, the charge transfer has been analyzed on the basis of natural population analysis.

  4. Au40: A Large Tetrahedral Magic Cluster

    SciTech Connect

    Jiang, Deen; Walter, Michael

    2011-01-01

    40 is a magic number for tetrahedral symmetry predicted in both nuclear physics and the electronic jellium model. We show that Au{sub 40} could be such a magic cluster from density functional theory-based basin hopping for global minimization. The putative global minimum found for Au{sub 40} has a twisted pyramid structure, reminiscent of the famous tetrahedral Au{sub 20}, and a sizable HOMO-LUMO gap of 0.69 eV, indicating its molecular nature. Analysis of the electronic states reveals that the gap is related to shell closings of the metallic electrons in a tetrahedrally distorted effective potential.

  5. The Magic Au60 Nanocluster: A New Cluster-Assembled Material with Five Au13 Building Blocks.

    PubMed

    Song, Yongbo; Fu, Fangyu; Zhang, Jun; Chai, Jinsong; Kang, Xi; Li, Peng; Li, Shengli; Zhou, Hongping; Zhu, Manzhou

    2015-07-13

    Herein, we report the synthesis and atomic structure of the cluster-assembled [Au60Se2(Ph3P)10(SeR)15](+) material. Five icosahedral Au13 building blocks from a closed gold ring with Au-Se-Au linkages. Interestingly, two Se atoms (without the phenyl tail) locate in the center of the cluster, stabilized by the Se-(Au)5 interactions. The ring-like nanocluster is unprecedented in previous experimental and theoretical studies of gold nanocluster structures. In addition, our optical and electrochemical studies show that the electronic properties of the icosahedral Au13 units still remain unchanged in the penta-twinned Au60 nanocluster, and this new material might be a promising in optical limiting material. This work offers a basis for deep understanding on controlling the cluster-assembled materials for tailoring their functionalities.

  6. Characterization of Pt-Au and Ni-Au Clusters on TiO(2)(110)

    SciTech Connect

    Chen, D. A.; Mullins, David R; Ratliff, J. S.; He, Wei; Tenney, Samuel

    2011-01-01

    The surface composition and properties of Pt-Au and Ni-Au clusters on TiO{sub 2}(110) have been studied by scanning tunneling microscopy (STM), low energy ion scattering (LEIS) and soft X-ray photoelectron spectroscopy (sXPS). STM studies show that bimetallic clusters are formed during sequential deposition of the two metals, regardless of the order of deposition. At the 2 ML of Au/2 ML of Pt or Ni coverages studied here, the second metal contributes to the growth of existing clusters rather than forming new pure metal clusters. LEIS experiments demonstrate that the surfaces of the bimetallic clusters are almost 100% Au when 2 ML of Au is deposited on top of 2 ML of Pt or Ni. However, a much larger fraction of Pt or Ni (50 and 20%, respectively) remains at the surface when 2 ML of Pt or Ni is deposited on 2 ML of Au, most likely due to limited diffusion of atoms within the clusters at room temperature. According to sXPS investigations, the binding energies of the metals in the bimetallic clusters are shifted from those observed for pure metal clusters; the Pt(4f{sub 7/2}) and Ni(3p{sub 3/2}) peaks are shifted to lower binding energies while the position of the Au(4f{sub 7/2}) peak is dominated by surface core level shifts. Pure Pt clusters as well as 0.4 ML of Au on 2 ML of Pt clusters reduce the titania support upon encapsulation after annealing to 800 K, whereas 2 ML of Au on 2 ML of Pt clusters do not reduce titania, presumably because there is no Pt at the surface of the clusters. Pure Ni clusters are also known to become encapsulated upon heating, but the reduction of titania is much less extensive compared to that of pure Pt clusters.

  7. Characterization of Pt-Au and Ni-Au Clusters on TiO2(110)

    SciTech Connect

    S Tenney; W He; J Ratliff; D Mullins; D Chen

    2011-12-31

    The surface composition and properties of Pt-Au and Ni-Au clusters on TiO{sub 2}(110) have been studied by scanning tunneling microscopy (STM), low energy ion scattering (LEIS) and soft X-ray photoelectron spectroscopy (sXPS). STM studies show that bimetallic clusters are formed during sequential deposition of the two metals, regardless of the order of deposition. At the 2 ML of Au/2 ML of Pt or Ni coverages studied here, the second metal contributes to the growth of existing clusters rather than forming new pure metal clusters. LEIS experiments demonstrate that the surfaces of the bimetallic clusters are almost 100% Au when 2 ML of Au is deposited on top of 2 ML of Pt or Ni. However, a much larger fraction of Pt or Ni (50 and 20%, respectively) remains at the surface when 2 ML of Pt or Ni is deposited on 2 ML of Au, most likely due to limited diffusion of atoms within the clusters at room temperature. According to sXPS investigations, the binding energies of the metals in the bimetallic clusters are shifted from those observed for pure metal clusters; the Pt(4f{sub 7/2}) and Ni(3p{sub 3/2}) peaks are shifted to lower binding energies while the position of the Au(4f{sub 7/2}) peak is dominated by surface core level shifts. Pure Pt clusters as well as 0.4 ML of Au on 2 ML of Pt clusters reduce the titania support upon encapsulation after annealing to 800 K, whereas 2 ML of Au on 2 ML of Pt clusters do not reduce titania, presumably because there is no Pt at the surface of the clusters. Pure Ni clusters are also known to become encapsulated upon heating, but the reduction of titania is much less extensive compared to that of pure Pt clusters.

  8. System size dependence of cluster properties from two-particle angular correlations in Cu+Cu and Au+Au collisions at sq root(s{sub NN})=200 GeV

    SciTech Connect

    Alver, B.; Ballintijn, M.; Busza, W.; Gulbrandsen, K.; Henderson, C.; Kane, J. L.; Kulinich, P.; Li, W.; Loizides, C.; Reed, C.; Roland, C.; Roland, G.; Stephans, G. S. F.; Nieuwenhuizen, G. J. van; Vaurynovich, S. S.; Verdier, R.; Veres, G. I.; Wenger, E.; Wyslouch, B.; Back, B. B.

    2010-02-15

    We present results on two-particle angular correlations in Cu+Cu and Au+Au collisions at a center-of-mass energy per nucleon pair of 200 GeV over a broad range of pseudorapidity (eta) and azimuthal angle (phi) values as a function of collision centrality. The PHOBOS detector at the Relativistic Heavy Ion Collider has a uniquely large angular coverage for inclusive charged particles, which allows for the study of correlations on both long- and short-range scales. A complex two-dimensional correlation structure in {Delta}{eta} and {Delta}{phi} emerges, which is interpreted in the context of a cluster model. The effective cluster size and decay width are extracted from the two-particle pseudorapidity correlation functions. The effective cluster size found in semicentral Cu+Cu and Au+Au collisions is comparable to that found in proton-proton collisions but a nontrivial decrease in size with increasing centrality is observed. Moreover, a comparison of results from Cu+Cu versus Au+Au collisions shows an interesting scaling of the effective cluster size with the measured fraction of total cross section (which is related to the ratio of the impact parameter to the nuclear radius, b/2R), suggesting a geometric origin. Further analysis for pairs from restricted azimuthal regions shows that the effective cluster size at {Delta}{phi}{approx}180 deg. drops more rapidly toward central collisions than the size at {Delta}{phi}{approx}0 deg. The effect of limited {eta} acceptance on the cluster parameters is also addressed, and a correction is applied to present cluster parameters for full {eta} coverage, leading to much larger effective cluster sizes and widths than previously noted in the literature. These results should provide insight into the hot and dense medium created in heavy ion collisions.

  9. Facile Syntheses of Monodisperse Ultra-Small Au Clusters

    SciTech Connect

    Bertino, Massimo F.; Sun, Zhong-Ming; Zhang, Rui; Wang, Lai S.

    2006-11-02

    During our effort to synthesize the tetrahedral Au20 cluster, we found a facile synthetic route to prepare monodisperse suspensions of ultra-small Au clusters AuN (N<12) using diphosphine ligands. In our monophasic and single-pot synthesis, a Au precursor ClAu(I)PPh3 and a bidentate phosphine ligand P(Ph)2(CH2)MP(Ph)2 (Ph = phenyl) are dissolved in an organic solvent. Au(I) is reduced slowly by a borane-tert-butylamine complex to form Au clusters coordinated by the diphosphine ligand. The Au clusters are characterized by both high resolution mass spectrometry and UV-Vis absorption spectroscopy. We found that the mean cluster size obtained depends on the chain length M of the ligand. In particular, a single monodispersed Au11 cluster is obtained with the P(Ph)2(CH2)3P(Ph)2 ligand, whereas P(Ph)2(CH2)MP(Ph)2 ligands with M = 5 and 6 yield Au10 and Au8 clusters. The simplicity of our synthetic method makes it suitable for large-scale production of nearly monodisperse ultrasmall Au clusters. It is suggested that diphosphines provide a set of flexible ligands to allow size-controlled synthesis of Au nanoparticles.

  10. Luminescent, bimetallic AuAg alloy quantum clusters in protein templates.

    PubMed

    Mohanty, Jyoti Sarita; Xavier, P Lourdu; Chaudhari, Kamalesh; Bootharaju, M S; Goswami, N; Pal, S K; Pradeep, T

    2012-07-21

    We report the synthesis of luminescent AuAg alloy quantum clusters (QCs) in bovine serum albumin (BSA), for the first time, with experimentally determined atomic composition. Mixing of the as-synthesized protein-protected Au and Ag clusters resulted in the formation of alloy AuAg clusters within the BSA. Mass spectrometric analysis of the product of a 1 : 1 molar ratio reaction mixture of Au(QC)@BSA and Ag(QC)@BSA suggested that the alloy clusters could be Au(38-x)Ag(x)@BSA. Further analyses by standard techniques revealed that the alloy cluster core of ∼1.2 nm diameter is composed of nearly zero valent Au and Ag atoms that exhibit distinctly different steady state and time resolved excited state luminescence profiles compared to the parent clusters. Tuning of the alloy composition was achieved by varying the molar ratio of the parent species in the reaction mixture and compositional changes were observed by mass spectrometry. In another approach, mixing of Au(3+) ions with the as-synthesized Ag(QC)@BSA also resulted in the formation of alloy clusters through galvanic exchange reactions. We believe that alloy clusters with the combined properties of the constituents in versatile protein templates would have potential applications in the future. The work presents interesting aspects of the reactivity of the protein-protected clusters. PMID:22684267

  11. Polymorphism in magic-sized Au144(SR)60 clusters.

    PubMed

    Jensen, Kirsten M Ø; Juhas, Pavol; Tofanelli, Marcus A; Heinecke, Christine L; Vaughan, Gavin; Ackerson, Christopher J; Billinge, Simon J L

    2016-01-01

    Ultra-small, magic-sized metal nanoclusters represent an important new class of materials with properties between molecules and particles. However, their small size challenges the conventional methods for structure characterization. Here we present the structure of ultra-stable Au144(SR)60 magic-sized nanoclusters obtained from atomic pair distribution function analysis of X-ray powder diffraction data. The study reveals structural polymorphism in these archetypal nanoclusters. In addition to confirming the theoretically predicted icosahedral-cored cluster, we also find samples with a truncated decahedral core structure, with some samples exhibiting a coexistence of both cluster structures. Although the clusters are monodisperse in size, structural diversity is apparent. The discovery of polymorphism may open up a new dimension in nanoscale engineering. PMID:27297400

  12. Polymorphism in magic-sized Au144(SR)60 clusters

    NASA Astrophysics Data System (ADS)

    Jensen, Kirsten M. Ø.; Juhas, Pavol; Tofanelli, Marcus A.; Heinecke, Christine L.; Vaughan, Gavin; Ackerson, Christopher J.; Billinge, Simon J. L.

    2016-06-01

    Ultra-small, magic-sized metal nanoclusters represent an important new class of materials with properties between molecules and particles. However, their small size challenges the conventional methods for structure characterization. Here we present the structure of ultra-stable Au144(SR)60 magic-sized nanoclusters obtained from atomic pair distribution function analysis of X-ray powder diffraction data. The study reveals structural polymorphism in these archetypal nanoclusters. In addition to confirming the theoretically predicted icosahedral-cored cluster, we also find samples with a truncated decahedral core structure, with some samples exhibiting a coexistence of both cluster structures. Although the clusters are monodisperse in size, structural diversity is apparent. The discovery of polymorphism may open up a new dimension in nanoscale engineering.

  13. Polymorphism in magic-sized Au144(SR)60 clusters

    PubMed Central

    Jensen, Kirsten M.Ø.; Juhas, Pavol; Tofanelli, Marcus A.; Heinecke, Christine L.; Vaughan, Gavin; Ackerson, Christopher J.; Billinge, Simon J. L.

    2016-01-01

    Ultra-small, magic-sized metal nanoclusters represent an important new class of materials with properties between molecules and particles. However, their small size challenges the conventional methods for structure characterization. Here we present the structure of ultra-stable Au144(SR)60 magic-sized nanoclusters obtained from atomic pair distribution function analysis of X-ray powder diffraction data. The study reveals structural polymorphism in these archetypal nanoclusters. In addition to confirming the theoretically predicted icosahedral-cored cluster, we also find samples with a truncated decahedral core structure, with some samples exhibiting a coexistence of both cluster structures. Although the clusters are monodisperse in size, structural diversity is apparent. The discovery of polymorphism may open up a new dimension in nanoscale engineering. PMID:27297400

  14. Polymorphism in magic-sized Au144(SR)60 clusters.

    PubMed

    Jensen, Kirsten M Ø; Juhas, Pavol; Tofanelli, Marcus A; Heinecke, Christine L; Vaughan, Gavin; Ackerson, Christopher J; Billinge, Simon J L

    2016-06-14

    Ultra-small, magic-sized metal nanoclusters represent an important new class of materials with properties between molecules and particles. However, their small size challenges the conventional methods for structure characterization. Here we present the structure of ultra-stable Au144(SR)60 magic-sized nanoclusters obtained from atomic pair distribution function analysis of X-ray powder diffraction data. The study reveals structural polymorphism in these archetypal nanoclusters. In addition to confirming the theoretically predicted icosahedral-cored cluster, we also find samples with a truncated decahedral core structure, with some samples exhibiting a coexistence of both cluster structures. Although the clusters are monodisperse in size, structural diversity is apparent. The discovery of polymorphism may open up a new dimension in nanoscale engineering.

  15. Tuning Properties in Silver Clusters.

    PubMed

    Joshi, Chakra P; Bootharaju, Megalamane S; Bakr, Osman M

    2015-08-01

    The properties of Ag nanoclusters are not as well understood as those of their more precious Au cousins. However, a recent surge in the exploration of strategies to tune the physicochemical characteristics of Ag clusters addresses this imbalance, leading to new insights into their optical, luminescence, crystal habit, metal-core, ligand-shell, and environmental properties. In this Perspective, we provide an overview of the latest strategies along with a brief introduction of the theoretical framework necessary to understand the properties of silver nanoclusters and the basis for their tuning. The advances in cluster research and the future prospects presented in this Perspective will eventually guide the next large systematic study of nanoclusters, resulting in a single collection of data similar to the periodic table of elements. PMID:26267198

  16. Tuning the charge state of Ag and Au atoms and clusters deposited on oxide surfaces by doping: a DFT study of the adsorption properties of nitrogen- and niobium-doped TiO2 and ZrO2.

    PubMed

    Schlexer, Philomena; Ruiz Puigdollers, Antonio; Pacchioni, Gianfranco

    2015-09-14

    The charge state of Ag and Au atoms and clusters (Ag4 and Au4, Ag5 and Au5) adsorbed on defective TiO2 anatase(101) and tetragonal ZrO2(101) has been systematically investigated as a function of oxide doping and defectivity using a DFT+U approach. As intrinsic defects, we have considered the presence of oxygen vacancies. As extrinsic defects, substitutional nitrogen- and niobium-doping have been investigated, respectively. Both surface and sub-surface defects and dopants have been considered. Whereas on surfaces with oxygen vacancies or Nb-doping, atoms and clusters may become negatively charged, N-doping always leads to the formation of positively charged adsorbates, independently of the supporting material (TiO2 or ZrO2). This suggests the possibility to tune the electronic properties of supported metal clusters by selective doping of the oxide support, an effect that may result in complete changes in chemical reactivity.

  17. Enantiospecific adsorption of cysteine on a chiral Au34 cluster

    NASA Astrophysics Data System (ADS)

    Pelayo, José de Jesús; Valencia, Israel; Díaz, Gabriela; López-Lozano, Xóchitl; Garzón, Ignacio L.

    2015-12-01

    The interaction of biological molecules like chiral amino acids with chiral metal clusters is becoming an interesting and active field of research because of its potential impact in, for example, chiral molecular recognition phenomena. In particular, the enantiospecific adsorption (EA) of cysteine (Cys) on a chiral Au55 cluster was theoretically predicted a few years ago. In this work, we present theoretical results, based on density functional theory, of the EA of non-zwitterionic cysteine interacting with the C3-Au34 chiral cluster, which has been experimentally detected in gas phase, using trapped ion electron diffraction. Our results show that, indeed, the adsorption energy of the amino acid depends on which enantiomers participate in the formation Cys-Au34 chiral complex. EA was obtained in the adsorption modes where both the thiol, and the thiol-amino functional groups of Cys are adsorbed on low-coordinated sites of the metal cluster surface. Similarly to what was obtained for the Cys-Au55 chiral complex, in the present work, it is found that the EA is originated from the different strength and location of the bond between the COOH functional group and surface Au atoms of the Au34 chiral cluster. Calculations of the vibrational spectrum for the different Cys-Au34 diastereomeric complexes predict the existence of a vibro-enantiospecific effect, indicating that the vibrational frequencies of the adsorbed amino acid depend on its handedness.

  18. Computational study of AuSin (n=1-9) nanoalloy clusters invoking DFT based descriptors

    NASA Astrophysics Data System (ADS)

    Ranjan, Prabhat; Kumar, Ajay; Chakraborty, Tanmoy

    2016-04-01

    Nanoalloy clusters formed between Au and Si are topics of great interest today from both scientific and technological point of view. Due to its remarkable catalytic, electronic, mechanical and magnetic properties Au-Si nanoalloy clusters have extensive applications in the field of microelectronics, catalysis, biomedicine, and jewelry industry. Density Functional Theory (DFT) is a new paradigm of quantum mechanics, which is very much popular to study the electronic properties of materials. Conceptual DFT based descriptors have been invoked to correlate the experimental properties of nanoalloy clusters. In this venture, we have systematically investigated AuSin (n=1-9) nanoalloy clusters in the theoretical frame of the B3LYP exchange correlation. The experimental properties of AuSin (n=1-9) nanoalloy clusters are correlated in terms of DFT based descriptors viz. HOMO-LUMO gap, Electronegativity (χ), Global Hardness (η), Global Softness (S) and Electrophilicity Index (ω). The calculated HOMO-LUMO gap exhibits interesting odd-even alteration behaviour, indicating that even numbered clusters possess higher stability as compare to their neighbour odd numbered clusters. This study also reflects a very well agreement between experimental bond length and computed data.

  19. Luminescent, bimetallic AuAg alloy quantum clusters in protein templates

    NASA Astrophysics Data System (ADS)

    Mohanty, Jyoti Sarita; Xavier, P. Lourdu; Chaudhari, Kamalesh; Bootharaju, M. S.; Goswami, N.; Pal, S. K.; Pradeep, T.

    2012-06-01

    We report the synthesis of luminescent AuAg alloy quantum clusters (QCs) in bovine serum albumin (BSA), for the first time, with experimentally determined atomic composition. Mixing of the as-synthesized protein-protected Au and Ag clusters resulted in the formation of alloy AuAg clusters within the BSA. Mass spectrometric analysis of the product of a 1 : 1 molar ratio reaction mixture of AuQC@BSA and AgQC@BSA suggested that the alloy clusters could be Au38-xAgx@BSA. Further analyses by standard techniques revealed that the alloy cluster core of ~1.2 nm diameter is composed of nearly zero valent Au and Ag atoms that exhibit distinctly different steady state and time resolved excited state luminescence profiles compared to the parent clusters. Tuning of the alloy composition was achieved by varying the molar ratio of the parent species in the reaction mixture and compositional changes were observed by mass spectrometry. In another approach, mixing of Au3+ ions with the as-synthesized AgQC@BSA also resulted in the formation of alloy clusters through galvanic exchange reactions. We believe that alloy clusters with the combined properties of the constituents in versatile protein templates would have potential applications in the future. The work presents interesting aspects of the reactivity of the protein-protected clusters.We report the synthesis of luminescent AuAg alloy quantum clusters (QCs) in bovine serum albumin (BSA), for the first time, with experimentally determined atomic composition. Mixing of the as-synthesized protein-protected Au and Ag clusters resulted in the formation of alloy AuAg clusters within the BSA. Mass spectrometric analysis of the product of a 1 : 1 molar ratio reaction mixture of AuQC@BSA and AgQC@BSA suggested that the alloy clusters could be Au38-xAgx@BSA. Further analyses by standard techniques revealed that the alloy cluster core of ~1.2 nm diameter is composed of nearly zero valent Au and Ag atoms that exhibit distinctly different

  20. Spin resonance transport properties of a single Au atom in S-Au-S junction and Au-Au-Au junction

    NASA Astrophysics Data System (ADS)

    Fangyuan, Wang; Guiqin, Li

    2016-07-01

    The spin transport properties of S-Au-S junction and Au-Au-Au junction between Au nanowires are investigated with density functional theory and the non-equilibrium Green's function. We mainly focus on the spin resonance transport properties of the center Au atom. The breaking of chemical bonds between anchor atoms and center Au atom significantly influences their spin transmission characteristics. We find the 0.8 eV orbital energy shift between anchor S atoms and the center Au atom can well protect the spin state stored in the S-Au-S junction and efficiently extract its spin state to the current by spin resonance mechanism, while the spin interaction of itinerant electrons and the valence electron of the center Au atom in the Au-Au-Au junction can extract the current spin information into the center Au atom. Fermi energy drift and bias-dependent spin filtering properties of the Au-Au-Au junction may transform information between distance, bias, and electron spin. Those unique properties make them potential candidates for a logical nanocircuit. Project supported by the National Basic Research Program of China (Grants No. 2011CB921602) and the National Natural Science Foundation of China (Grants No. 20121318158).

  1. Gold chloride clusters with Au(III) and Au(I) probed by FT-ICR mass spectrometry and MP2 theory.

    PubMed

    Lemke, Kono H

    2014-05-01

    Microsolvated clusters of gold chloride are probed by electrospray ionization mass spectrometry (ESI-MS) and scalar relativistic electronic structure calculations. Electrospray ionization of aqueous AuCl3 leads to mononuclear clusters of types [AuCl2](+)(H2O)n (n = 0-4), [AuOHCl](+)(H2O)n (n = 0-1) and [AuCl2](+)(HCl)2(H2O)n (n = 0-4). In addition, strong ion signals due to dinuclear [Au2Cl5-xOHx](+)(H2O)n (x = 0-1) are present in ESI mass spectra of aqueous AuCl3, with the abundance of individual dinuclear species controlled by the concentration-dependent variation of the precursor complexes [AuCl2-xOHx](+)(H2O)n and AuCl3. Equilibrium structures, energies and thermodynamic properties of mono- and dinuclear gold clusters have been predicted using MP2 and CCSD(T) theory, and these data have been applied to examine the influence of microsolvation on cluster stability. Specifically, results from CCSD(T) calculations indicate that non-covalently bound ion-neutral complexes Au(+)(Cl2)(H2O)n, with formal Au(I), are the dominant forms of mononuclear gold with n = 0-2, while higher hydrates (n > 2) are covalently bound [AuCl2](+)(H2O)n complexes in which gold exists as Au(III). MP2 calculations show that the lowest energy structure of dinuclear gold is an ion-molecule cluster [Au2Cl(Cl2)2](+) consisting of a single-bridged digold-chloronium ion bound end-on to two dichlorine ligands, with two higher energy isomers, single-bridged [Au2Cl3(Cl2)](+) and double-bridged [Au2Cl5](+) clusters. Finally, AuAu interactions in the singly-bridged clusters [Au2Cl(Cl2)2](+)(H2O)n and [Au2Cl3(Cl2)](+)(H2O)n are examined employing a wide range of computational tools, including natural bond order (NBO) analysis and localized orbital locator (LOL) profiles. PMID:24643288

  2. Polarization properties of fluorescent BSA protected Au25 nanoclusters.

    PubMed

    Raut, Sangram; Chib, Rahul; Rich, Ryan; Shumilov, Dmytro; Gryczynski, Zygmunt; Gryczynski, Ignacy

    2013-04-21

    BSA protected gold nanoclusters (Au25) are attracting a great deal of attention due to their unique spectroscopic properties and possible use in biophysical applications. Although there are reports on synthetic strategies, spectroscopy and applications, little is known about their polarization behavior. In this study, we synthesized the BSA protected Au25 nanoclusters and studied their steady state and time resolved fluorescence properties including polarization behavior in different solvents: glycerol, propylene glycol and water. We demonstrated that the nanocluster absorption spectrum can be separated from the extinction spectrum by subtraction of Rayleigh scattering. The nanocluster absorption spectrum is well approximated by three Gaussian components. By a comparison of the emissions from BSA Au25 clusters and rhodamine B in water, we estimated the quantum yield of nanoclusters to be higher than 0.06. The fluorescence lifetime of BSA Au25 clusters is long and heterogeneous with an average value of 1.84 μs. In glycerol at -20 °C the anisotropy is high, reaching a value of 0.35. However, the excitation anisotropy strongly depends on the excitation wavelengths indicating a significant overlap of the different transition moments. The anisotropy decay in water reveals a correlation time below 0.2 μs. In propylene glycol the measured correlation time is longer and the initial anisotropy depends on the excitation wavelength. BSA Au25 clusters, due to long lifetime and high polarization, can potentially be used in studying large macromolecules such as protein complexes with large molecular weight.

  3. Enantiospecific adsorption of cysteine on a chiral Au34 cluster

    NASA Astrophysics Data System (ADS)

    de Jesús Pelayo, José; Valencia, Israel; Díaz, Gabriela; López-Lozano, Xóchitl; Garzón, Ignacio L.

    2015-12-01

    The interaction of biological molecules like chiral amino acids with chiral metal clusters is becoming an interesting and active field of research because of its potential impact in, for example, chiral molecular recognition phenomena. In particular, the enantiospecific adsorption (EA) of cysteine (Cys) on a chiral Au55 cluster was theoretically predicted a few years ago. In this work, we present theoretical results, based on density functional theory, of the EA of non-zwitterionic cysteine interacting with the C3-Au34 chiral cluster, which has been experimentally detected in gas phase, using trapped ion electron diffraction. Our results show that, indeed, the adsorption energy of the amino acid depends on which enantiomers participate in the formation Cys-Au34 chiral complex. EA was obtained in the adsorption modes where both the thiol, and the thiol-amino functional groups of Cys are adsorbed on low-coordinated sites of the metal cluster surface. Similarly to what was obtained for the Cys-Au55 chiral complex, in the present work, it is found that the EA is originated from the different strength and location of the bond between the COOH functional group and surface Au atoms of the Au34 chiral cluster. Calculations of the vibrational spectrum for the different Cys-Au34 diastereomeric complexes predict the existence of a vibro-enantiospecific effect, indicating that the vibrational frequencies of the adsorbed amino acid depend on its handedness. Contribution to the Topical Issue "Atomic Cluster Collisions (7th International Symposium)", edited by G. Delgado Barrio, A. Solov'Yov, P. Villarreal, R. Prosmiti.

  4. Density Functional Investigation of the Inclusion of Gold Clusters on a CH 3 S Self-Assembled Lattice on Au(111)

    DOE PAGESBeta

    Allen, Darnel J.; Archibald, Wayne E.; Harper, John A.; Saputo, John C.; Torres, Daniel

    2016-01-01

    We employ first-principles density functional theoretical calculations to address the inclusion of gold (Au) clusters in a well-packed CH 3 S self-assembled lattice. We compute CH 3 S adsorption energies to quantify the energetic stability of the self-assembly and gold adsorption and dissolution energies to characterize the structural stability of a series of Au clusters adsorbed at the SAM-Au interface. Our results indicate that the inclusion of Au clusters with less than four Au atoms in the SAM-Au interface enhances the binding of CH 3 S species. In contrast, larger Au clusters destabilize the self-assembly. We attribute this effectmore » to the low-coordinated gold atoms in the cluster. For small clusters, these low-coordinated sites have significantly different electronic properties compared to larger islands, which makes the binding with the self-assembly energetically more favorable. Our results further indicate that Au clusters in the SAM-Au interface are thermodynamically unstable and they will tend to dissolve, producing Au adatoms incorporated in the self-assembly in the form of CH 3 S-Au-SCH 3 species. This is due to the strong S-Au bond which stabilizes single Au adatoms in the self-assembly. Our results provide solid insight into the impact of adatom islands at the CH 3 S-Au interface.« less

  5. Ab Initio Studies of Anatase TiO2 (101) Surface-supported Au8 Clusters.

    PubMed

    Mikolajczyk, A; Pinto, H P; Gajewicz, A; Puzyn, T; Leszczynski, J

    2015-01-01

    Supported transition metals on TiO2 surfaces have shown exceptional catalytic properties in many important process such as CO oxidation, selective propane oxidation, hydrogenation, water adsorption and other catalytic and photocatalytic oxidation reaction at low-temperature. Among the three polymorphs of TiO2, the anatase crystal is the more photoactive. The anatase (101) surface attracts more attention since it has lower surface energy relative to (001) and (100) surfaces and it is observed to adsorb small molecules on its surface. Using density-functional theory (DFT) with on-site Coulomb interactions corrections, we have computed the structural and electronic properties of selected Au8 clusters interacting with clean and reduced anatase TiO2(101) surfaces. The computed adsorption energies are suggesting that the considered Au8 clusters are only physisorbed onto pristine TiO2(101) surface. Oxygen vacancies are found to enhance the absorption of Au8 on the Ti2(101) surface. Accurate simulations required spin polarized DFT since the ground state of Au8 interacting with defective TiO2(101) shows magnetic solutions. The results show that Au8 clusters are chemically bonded to the surface around the locality of the oxygen vacancy. The surface oxygen vacancy is found to be energetically more favourable than sub-surface oxygen vacancy configuration. These vacancy sites may act as nucleation sites for small Au clusters or Au atoms. Finally, the computed electronic structure of all the Au8/TiO2(101) configurations considered in this work are analysed in the light of available experimental data. PMID:25961526

  6. Binding of Trivalent Arsenic onto the Tetrahedral Au20 and Au19Pt Clusters: Implications in Adsorption and Sensing.

    PubMed

    Cortés-Arriagada, Diego; Oyarzún, María Paz; Sanhueza, Luis; Toro-Labbé, Alejandro

    2015-07-01

    The interaction of arsenic(III) onto the tetrahedral Au20 cluster was studied computationally to get insights into the interaction of arsenic traces (presented in polluted waters) onto embedded electrodes with gold nanostructures. Pollutant interactions onto the vertex, edge, or inner gold atoms of Au20 were observed to have a covalent character by forming metal-arsenic or metal-oxygen bonding, with adsorption energies ranging from 0.5 to 0.8 eV, even with a stable physisorption; however, in aqueous media, the Au-vertex-pollutant interaction was found to be disadvantageous. The substituent effect of a platinum atom onto the Au20 cluster was evaluated to get insights into the changes in the adsorption and electronic properties of the adsorbent-adsorbate systems due to chemical doping. It was found that the dopant atom increases both the metal-pollutant adsorption energy and stability onto the support in a water media for all interaction modes; adsorption energies were found to be in a range of 0.6 to 1.8 eV. All interactions were determined to be accompanied by electron transfer as well as changes in the local reactivity that determine the amount of transferred charge and a decrease in the HOMO-LUMO energy gap with respect to the isolated substrate.

  7. Binding of Trivalent Arsenic onto the Tetrahedral Au20 and Au19Pt Clusters: Implications in Adsorption and Sensing.

    PubMed

    Cortés-Arriagada, Diego; Oyarzún, María Paz; Sanhueza, Luis; Toro-Labbé, Alejandro

    2015-07-01

    The interaction of arsenic(III) onto the tetrahedral Au20 cluster was studied computationally to get insights into the interaction of arsenic traces (presented in polluted waters) onto embedded electrodes with gold nanostructures. Pollutant interactions onto the vertex, edge, or inner gold atoms of Au20 were observed to have a covalent character by forming metal-arsenic or metal-oxygen bonding, with adsorption energies ranging from 0.5 to 0.8 eV, even with a stable physisorption; however, in aqueous media, the Au-vertex-pollutant interaction was found to be disadvantageous. The substituent effect of a platinum atom onto the Au20 cluster was evaluated to get insights into the changes in the adsorption and electronic properties of the adsorbent-adsorbate systems due to chemical doping. It was found that the dopant atom increases both the metal-pollutant adsorption energy and stability onto the support in a water media for all interaction modes; adsorption energies were found to be in a range of 0.6 to 1.8 eV. All interactions were determined to be accompanied by electron transfer as well as changes in the local reactivity that determine the amount of transferred charge and a decrease in the HOMO-LUMO energy gap with respect to the isolated substrate. PMID:26061641

  8. Polarization properties of fluorescent BSA protected Au25 nanoclusters

    NASA Astrophysics Data System (ADS)

    Raut, Sangram; Chib, Rahul; Rich, Ryan; Shumilov, Dmytro; Gryczynski, Zygmunt; Gryczynski, Ignacy

    2013-03-01

    BSA protected gold nanoclusters (Au25) are attracting a great deal of attention due to their unique spectroscopic properties and possible use in biophysical applications. Although there are reports on synthetic strategies, spectroscopy and applications, little is known about their polarization behavior. In this study, we synthesized the BSA protected Au25 nanoclusters and studied their steady state and time resolved fluorescence properties including polarization behavior in different solvents: glycerol, propylene glycol and water. We demonstrated that the nanocluster absorption spectrum can be separated from the extinction spectrum by subtraction of Rayleigh scattering. The nanocluster absorption spectrum is well approximated by three Gaussian components. By a comparison of the emissions from BSA Au25 clusters and rhodamine B in water, we estimated the quantum yield of nanoclusters to be higher than 0.06. The fluorescence lifetime of BSA Au25 clusters is long and heterogeneous with an average value of 1.84 μs. In glycerol at -20 °C the anisotropy is high, reaching a value of 0.35. However, the excitation anisotropy strongly depends on the excitation wavelengths indicating a significant overlap of the different transition moments. The anisotropy decay in water reveals a correlation time below 0.2 μs. In propylene glycol the measured correlation time is longer and the initial anisotropy depends on the excitation wavelength. BSA Au25 clusters, due to long lifetime and high polarization, can potentially be used in studying large macromolecules such as protein complexes with large molecular weight.BSA protected gold nanoclusters (Au25) are attracting a great deal of attention due to their unique spectroscopic properties and possible use in biophysical applications. Although there are reports on synthetic strategies, spectroscopy and applications, little is known about their polarization behavior. In this study, we synthesized the BSA protected Au25 nanoclusters and

  9. Statistical properties of convex clustering

    PubMed Central

    Tan, Kean Ming; Witten, Daniela

    2016-01-01

    In this manuscript, we study the statistical properties of convex clustering. We establish that convex clustering is closely related to single linkage hierarchical clustering and k-means clustering. In addition, we derive the range of the tuning parameter for convex clustering that yields a non-trivial solution. We also provide an unbiased estimator of the degrees of freedom, and provide a finite sample bound for the prediction error for convex clustering. We compare convex clustering to some traditional clustering methods in simulation studies.

  10. First enantioseparation and circular dichroism spectra of Au38 clusters protected by achiral ligands

    PubMed Central

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

    2012-01-01

    Bestowing chirality to metals is central in fields such as heterogeneous catalysis and modern optics. Although the bulk phase of metals is symmetric, their surfaces can become chiral through adsorption of molecules. Interestingly, even achiral molecules can lead to locally chiral, though globally racemic, surfaces. A similar situation can be obtained for metal particles or clusters. Here we report the first separation of the enantiomers of a gold cluster protected by achiral thiolates, Au38(SCH2CH2Ph)24, achieved by chiral high-performance liquid chromatography. The chirality of the nanocluster arises from the chiral arrangement of the thiolates on its surface, forming 'staple motifs'. The enantiomers show mirror-image circular dichroism responses and large anisotropy factors of up to 4×10−3. Comparison with reported circular dichroism spectra of other Au38 clusters reveals that the influence of the ligand on the chiroptical properties is minor. PMID:22531183

  11. Nonresonant chemical mechanism in surface-enhanced Raman scattering of pyridine on M@Au12 clusters

    NASA Astrophysics Data System (ADS)

    Chen, Lei; Gao, Yang; Cheng, Yingkun; Li, Haichao; Wang, Zhigang; Li, Zhengqiang; Zhang, Rui-Qin

    2016-02-01

    By employing density functional theory (DFT), this study presents a detailed analysis of nonresonant surface-enhanced Raman scattering (SERS) of pyridine on M@Au12 (M = V-, Nb-, Ta-, Cr, Mo, W, Mn+, Tc+, and Re+)-the stable 13-atom neutral and charged gold buckyball clusters. Changing the core atom in M@Au12 enabled us to modulate the direct chemical interactions between pyridine and the metal cluster. The results of our calculations indicate that the ground-state chemical enhancement does not increase as the binding interaction strengthens or the transfer charge increases between pyridine and the cluster. Instead, the magnitude of the chemical enhancement is governed, to a large extent, by the charged properties of the metal clusters. Pyridine on M@Au12 anion clusters exhibits strong chemical enhancement of a factor of about 102, but the equivalent increase for pyridine adsorbed on M@Au12 neutral and cation clusters is no more than 10. Polarizability and deformation density analyses clearly show that compared with the neutral and cation clusters, the anion clusters have more delocalized electrons and occupy higher energy levels in the pyridine-metal complex. Accordingly, they produce larger polarizability, leading to a stronger nonresonant enhancement effect.By employing density functional theory (DFT), this study presents a detailed analysis of nonresonant surface-enhanced Raman scattering (SERS) of pyridine on M@Au12 (M = V-, Nb-, Ta-, Cr, Mo, W, Mn+, Tc+, and Re+)-the stable 13-atom neutral and charged gold buckyball clusters. Changing the core atom in M@Au12 enabled us to modulate the direct chemical interactions between pyridine and the metal cluster. The results of our calculations indicate that the ground-state chemical enhancement does not increase as the binding interaction strengthens or the transfer charge increases between pyridine and the cluster. Instead, the magnitude of the chemical enhancement is governed, to a large extent, by the charged

  12. Ultrafast relaxation dynamics of phosphine-protected, rod-shaped Au20 clusters: interplay between solvation and surface trapping.

    PubMed

    Zhou, Meng; Long, Saran; Wan, Xiankai; Li, Yang; Niu, Yingli; Guo, Qianjin; Wang, Quan-Ming; Xia, Andong

    2014-09-14

    The exact interaction between Au cores and surface ligands remains largely unknown because of the complexity of the structure and chemistry of ligand/Au-core interfaces in ligand-protected Au nanoclusters (AuNCs), which are commonly found in many organic-inorganic complexes. Here, femtosecond transient absorption measurement of the excited-state dynamics of a newly synthesized phosphine-protected cluster [Au20(PPhpy2)10Cl4]Cl2 (1) is reported. Intramolecular charge transfer (ICT) from the Au core to the peripheral ligands was identified. Furthermore, we found that solvation strongly affected ICT at ligand/Au-core interfaces while by choosing several typical alcoholic solvents with different intrinsic solvation times, we successfully observed that excited-state relaxation dynamics together with displacive excited coherent oscillation of Au20 clusters were significantly modulated through the competition between solvation and surface trapping. The results provide a fundamental understanding of the structure-property relationships of the solvation-dependent core-shell interaction of AuNCs for the potential applications in catalysis, sensing and nanoelectronics.

  13. Nonresonant chemical mechanism in surface-enhanced Raman scattering of pyridine on M@Au12 clusters.

    PubMed

    Chen, Lei; Gao, Yang; Cheng, Yingkun; Li, Haichao; Wang, Zhigang; Li, Zhengqiang; Zhang, Rui-Qin

    2016-02-21

    By employing density functional theory (DFT), this study presents a detailed analysis of nonresonant surface-enhanced Raman scattering (SERS) of pyridine on M@Au12 (M = V(-), Nb(-), Ta(-), Cr, Mo, W, Mn(+), Tc(+), and Re(+))-the stable 13-atom neutral and charged gold buckyball clusters. Changing the core atom in M@Au12 enabled us to modulate the direct chemical interactions between pyridine and the metal cluster. The results of our calculations indicate that the ground-state chemical enhancement does not increase as the binding interaction strengthens or the transfer charge increases between pyridine and the cluster. Instead, the magnitude of the chemical enhancement is governed, to a large extent, by the charged properties of the metal clusters. Pyridine on M@Au12 anion clusters exhibits strong chemical enhancement of a factor of about 10(2), but the equivalent increase for pyridine adsorbed on M@Au12 neutral and cation clusters is no more than 10. Polarizability and deformation density analyses clearly show that compared with the neutral and cation clusters, the anion clusters have more delocalized electrons and occupy higher energy levels in the pyridine-metal complex. Accordingly, they produce larger polarizability, leading to a stronger nonresonant enhancement effect. PMID:26822548

  14. Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S‧-Au4‧ (n = 2-5)

    NASA Astrophysics Data System (ADS)

    Rodríguez, Juan I.; Uribe, Emilbus A.; Baltazar-Méndez, María I.; Autschbach, Jochen; Castillo-Alvarado, F. L.; Gutiérrez-González, Israel

    2016-09-01

    We introduce relativistic density functional theory (DFT) calculations on the gold cluster complexes (cluster-molecule-cluster) Au4-S-CnH2n-S‧-Au4‧ (n = 2-5). The structural, electronic and relativistic (ZORA) Bader's quantum theory of atoms in molecules (QTAIM) properties of the two lowest-energy complex isomers were computed as a function of the alkanedithiol size (n). The lowest-energy isomer is a triplet spin state independently of the complex size. According to QTAIM, the Au-Au and S-Au bonds are classified as closed shell (non-covalent) type. The HOMO-LUMO gap of the cluster complexes shows a zigzag behavior typical of gold nanoclusters with respect to the size of the alkanedithiol chain (n).

  15. Core-shell-like Au sub-nanometer clusters in Er-implanted silica

    NASA Astrophysics Data System (ADS)

    Maurizio, Chiara; Cesca, Tiziana; Perotto, Giovanni; Kalinic, Boris; Michieli, Niccolò; Scian, Carlo; Joly, Yves; Battaglin, Giancarlo; Mazzoldi, Paolo; Mattei, Giovanni

    2015-05-01

    The very early steps of Au metal cluster formation in Er-doped silica have been investigated by high-energy resolution fluorescence-detected X-ray absorption spectroscopy (HERFD-XAS). A combined analysis of the near-edge and extended part of the experimental spectra shows that Au cluster nucleation starts from a few Au and O atoms covalently interconnected, likely in the presence of embryonic Au-Au correlation. The first Au clusters, characterized by a well defined Au-Au coordination distance, form upon 400 °C inert annealing. The estimated upper limit of the Gibbs free energy for the associated heterogeneous nucleation is 0.06 eV per atom, suggesting that the Au nucleation is assisted by matrix defects, most likely non-bridging oxygen atoms. The experimental results indicate that the formed subnanometer Au clusters can be applied as effective core-shell systems in which the Au atoms of the `core' develop a metallic character, whereas the Au atoms in the `shell' can retain a partially covalent bond with O atoms of the silica matrix. High structural disorder at the Au site is found upon neutral annealing at a moderate temperature (600 °C), likely driven by the configurational disorder of the defective silica matrix. A suitable choice of the Au concentration and annealing temperature allows tailoring of the Au cluster size in the sub-nanometer range. The interaction of the Au cluster surface with the surrounding silica matrix is likely responsible for the infrared luminescence previously reported on the same systems.

  16. Activation and Transformation of Ethane by Au2 VO3(+) Clusters with Closed-Shell Electronic Structures.

    PubMed

    Li, Ya-Ke; Li, Zi-Yu; Zhao, Yan-Xia; Liu, Qing-Yu; Meng, Jing-Heng; He, Sheng-Gui

    2016-01-26

    The study of chemical reactions between gold-containing heteronuclear oxide clusters and small molecules can provide molecular level mechanisms to understand the excellent activity of gold supported by metal oxides. While the promotion role of gold in alkane transformation was identified in the clusters with atomic oxygen radicals (O(-.)), the role of gold in the systems without O(-.) is not clear. By employing mass spectrometry and quantum chemistry calculations, the reactivity of Au2 VO3(+) clusters with closed-shell electronic structures toward ethane was explored. Both the dehydrogenation and ethene elimination channels were identified. It is gold rather than oxygen species initiating the C-H activation. The Au-Au dimer formed during the reactions plays important roles in ethane transformation. The reactivity comparison between Au2 VO3(+) and bare Au2(+) demonstrates that Au2 VO3(+) not only retains the property of bare Au2(+) that transforming ethane to dihydrogen, but also exhibits new functions in converting ethane to ethene, which reveals the importance of the composite system. This study provides a further understanding of the reactivity of metal oxide supported gold in alkane activation and transformation. PMID:26679978

  17. Molecular-receptor-specific, non-toxic, near-infrared-emitting Au cluster-protein nanoconjugates for targeted cancer imaging

    NASA Astrophysics Data System (ADS)

    Retnakumari, Archana; Setua, Sonali; Menon, Deepthy; Ravindran, Prasanth; Muhammed, Habeeb; Pradeep, Thalappil; Nair, Shantikumar; Koyakutty, Manzoor

    2010-02-01

    Molecular-receptor-targeted imaging of folate receptor positive oral carcinoma cells using folic-acid-conjugated fluorescent Au25 nanoclusters (Au NCs) is reported. Highly fluorescent Au25 clusters were synthesized by controlled reduction of Au+ ions, stabilized in bovine serum albumin (BSA), using a green-chemical reducing agent, ascorbic acid (vitamin-C). For targeted-imaging-based detection of cancer cells, the clusters were conjugated with folic acid (FA) through amide linkage with the BSA shell. The bioconjugated clusters show excellent stability over a wide range of pH from 4 to 14 and fluorescence efficiency of ~5.7% at pH 7.4 in phosphate buffer saline (PBS), indicating effective protection of nanoclusters by serum albumin during the bioconjugation reaction and cell-cluster interaction. The nanoclusters were characterized for their physico-chemical properties, toxicity and cancer targeting efficacy in vitro. X-ray photoelectron spectroscopy (XPS) suggests binding energies correlating to metal Au 4f7/2~83.97 eV and Au 4f5/2~87.768 eV. Transmission electron microscopy and atomic force microscopy revealed the formation of individual nanoclusters of size ~1 nm and protein cluster aggregates of size ~8 nm. Photoluminescence studies show bright fluorescence with peak maximum at ~674 nm with the spectral profile covering the near-infrared (NIR) region, making it possible to image clusters at the 700-800 nm emission window where the tissue absorption of light is minimum. The cell viability and reactive oxygen toxicity studies indicate the non-toxic nature of the Au clusters up to relatively higher concentrations of 500 µg ml-1. Receptor-targeted cancer detection using Au clusters is demonstrated on FR+ve oral squamous cell carcinoma (KB) and breast adenocarcinoma cell MCF-7, where the FA-conjugated Au25 clusters were found internalized in significantly higher concentrations compared to the negative control cell lines. This study demonstrates the potential of using

  18. Crystal structure of Au25(SePh)18 nanoclusters and insights into their electronic, optical and catalytic properties

    NASA Astrophysics Data System (ADS)

    Song, Yongbo; Zhong, Juan; Yang, Sha; Wang, Shuxin; Cao, Tiantian; Zhang, Jun; Li, Peng; Hu, Daqiao; Pei, Yong; Zhu, Manzhou

    2014-10-01

    The crystal structure of selenolate-capped Au25(SePh)18- nanoclusters has been unambiguously determined for the first time, and provides a solid basis for a deeper understanding of the structure-property relationships. The selenolate-capped Au25 cluster shows noticeable differences from the previously reported Au25(SCH2CH2Ph)18- counterpart, albeit both share the icosahedral Au13 core and semi-ring Au2(SeR)3 or Au2(SR)3 motifs. Distinct differences in the electronic structure and optical, catalytic and electrochemical properties are revealed by the coupling experiments with density functional theory (TD-DFT) calculations. Overall, the successful determination of the Au25(SePh)18- structure removes any ambiguity about its structure, and comparison with the thiolated Au25 counterpart helps us to further understand how the ligands affect the properties of the nanocluster.The crystal structure of selenolate-capped Au25(SePh)18- nanoclusters has been unambiguously determined for the first time, and provides a solid basis for a deeper understanding of the structure-property relationships. The selenolate-capped Au25 cluster shows noticeable differences from the previously reported Au25(SCH2CH2Ph)18- counterpart, albeit both share the icosahedral Au13 core and semi-ring Au2(SeR)3 or Au2(SR)3 motifs. Distinct differences in the electronic structure and optical, catalytic and electrochemical properties are revealed by the coupling experiments with density functional theory (TD-DFT) calculations. Overall, the successful determination of the Au25(SePh)18- structure removes any ambiguity about its structure, and comparison with the thiolated Au25 counterpart helps us to further understand how the ligands affect the properties of the nanocluster. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr04631e

  19. Gold Apes Hydrogen. The Structure and Bonding in the Planar B7Au2- and B7Au2 Clusters

    SciTech Connect

    Zhai, Hua JIN.; Wang, Lai S.; Zubarev, Dmitry Y.; Boldyrev, Alexander I.

    2006-02-09

    We produced the B7Au2- mixed cluster and studied its electronic structure and chemical bonding using photoelectron spectroscopy and ab initio calculations. The photoelectron spectra of B7Au2- were observed to be relatively simple with vibrational resolution, in contrast to the complicated spectra observed for pure B7-, which had contributions from three isomers (Alexandrova et al., J. Phys. Chem. A, 2004, 108, 3509). Theoretical calculations show that B7Au2- possesses an extremely stable planar structure, identical to that of B7H2-, demonstrating that Au mimics H in its bonding to boron, analogous to the Au-Si bonding. The ground state structure of B7Au2- (B7H2-) can be viewed as adding two Au (H) atoms to the terminal B atoms of a higher-lying planar isomer of B7-. The bonding and stability in the planar B7Au2- (B7H2-) clusters are elucidated on the basis of the strong covalent B-Au (H) bonding and the concepts of aromaticity/antiaromaticity in these systems.

  20. Competition among fcc-like, double-layered flat, tubular cage, and close-packed structural motifs for medium-sized Au n (n = 21-28) clusters.

    PubMed

    Tian, Dongxu; Zhao, Jijun

    2008-04-10

    Using density functional theory calculations, we compared four kinds of possible structural motifs of the medium-sized Aun (n = 21-28) clusters, i.e., fcc-like, double-layered flat, tubular cage, and close-packed. Our results show strong competition between those structural motifs in the medium-sized gold clusters. Aun (n = 21-23) adopt fcc-like structure owing to the high stability of tetrahedral Au20. A structural transition from fcc-like to tubular occurs at Au24, and the tubular motif continues at Au27 and Au28. Meanwhile, a double-layered flat structure was found at Au25, and a pyramid-based structure at Au26. The relationship between electronic properties and cluster geometry was also discussed.

  1. Mixed protein-templated luminescent metal clusters (Au and Pt) for H2O2 sensing

    PubMed Central

    2013-01-01

    A simple and cost-effective method to synthesize the luminescent noble metal clusters (Au and Pt) in chicken egg white aqueous solution at room temperature is reported. The red-emitting Au cluster is used as fluorescent probe for sensitive detection of H2O2. PMID:23601828

  2. Density functional study of Au nRh ( n=1-8) clusters

    NASA Astrophysics Data System (ADS)

    Yang, Ji-Xian; Wei, Cheng-Fu; Guo, Jian-Jun

    2010-12-01

    The density functional method PW91P86 with relativistic effective core potentials (RECPs) and LANL2DZ basis set has been used to investigate the possible stable geometrical configurations and relative stabilities of the lowest-lying isomers of rhodium-doped gold clusters, Au nRh ( n=1-8). Several low-lying isomers were determined. The results indicate that the ground-state Au nRh, n=1-8, clusters have planar structures except for n=5 and 8. The stability trend of the Au nRh clusters shows that the clusters with even numbers of atoms are more stable than the clusters with odd numbers of atoms, indicating that the Au 5Rh cluster is a magic cluster with high chemical stability.

  3. Ce@Au14: A Bimetallic Superatom Cluster with 18-Electron Rule

    NASA Astrophysics Data System (ADS)

    Gao, Yang; Liu, Xizhe; Wang, Zhigang

    2016-09-01

    Doping of gold clusters and nanoparticles has received substantial attention due to their ability to encapsulate atoms and molecules. Here, the geometric and electronic properties of the cerium-encapsulated nanocage Ce@Au14 are reported using density functional theory. Calculated results show that its ground electronic state is a singlet state and conforms to the superatomic 18-electron configuration of 1S 21P 61D 10 jellium state, both primarily involving the bonding interaction between s- and d-shell atomic orbitals of the Ce atom and superatomic orbitals of the hollow polyhedral Au14 cage. In addition, it should be noted that f electrons in rare earth atoms trend to retain their localized state, and their doping in gold clusters could easily lead to clusters with large magnetic moments. However, in the case of superatom clusters, the f-shell electrons will be the preferential arrangement at the unfilled d-shell to satisfy the superatomic electron structure. Further analysis of the electronic structure also proves that the unoccupied 1F superatomic orbitals mainly originate from the contribution of the 4f-shell. As a consequence, this work provides a theoretical basis for the future design and synthesis of f-elements-encapsulated gold nanoclusters.

  4. Atomic characterization of Au clusters in vapor-liquid-solid grown silicon nanowires

    SciTech Connect

    Chen, Wanghua; Roca i Cabarrocas, Pere; Pareige, Philippe; Castro, Celia; Xu, Tao; Grandidier, Bruno; Stiévenard, Didier

    2015-09-14

    By correlating atom probe tomography with other conventional microscope techniques (scanning electron microscope, scanning transmission electron microscope, and scanning tunneling microscopy), the distribution and composition of Au clusters in individual vapor-liquid-solid grown Si nanowires is investigated. Taking advantage of the characteristics of atom probe tomography, we have developed a sample preparation method by inclining the sample at certain angle to characterize the nanowire sidewall without using focused ion beam. With three-dimensional atomic scale reconstruction, we provide direct evidence of Au clusters tending to remain on the nanowire sidewall rather than being incorporated into the Si nanowires. Based on the composition measurement of Au clusters (28% ± 1%), we have demonstrated the supersaturation of Si atoms in Au clusters, which supports the hypothesis that Au clusters are formed simultaneously during nanowire growth rather than during the cooling process.

  5. Preparation and characterization of keratin and chicken egg white-templated luminescent Au cluster composite film

    NASA Astrophysics Data System (ADS)

    Xing, Yao; Liu, Hongling; Yu, Weidong

    2016-02-01

    The characterization of keratin-chicken egg white-templated luminescent Au cluster composite films were studied using fourier-transform infrared spectroscopy (FTIR) to demonstrate and quantify the secondary transformation of composite films. The results showed that the secondary structure of treated films was transformed from disordered structure to ordered conformation including α-helix conformation and β-pleated-sheet conformation due to the increase of protein-templated luminescent Au cluster. The absorption features of treated films were exhibited by the UV-vis spectra. The bule-shift and decreased intensity indicated the change of microenvironment due to the concentration of protein-templated luminescent Au cluster. The transmission electron microscopy images of composite films supported the aggregation resulting from microenvironment. The effect of protein-templated luminescent Au cluster was characterized by the laser scanning confocal microscope (LSCM) images which showed the gradually intensive luminescence with increasing Au cluster and the transformation from the whiskers to nanoparticle.

  6. Probing the structural and electronic properties of bimetallic chromium-gold clusters CrmAun(m+n≤6): comparison with pure chromium and gold clusters.

    PubMed

    Lu, Peng; Liu, Guang-Hua; Kuang, Xiao-Yu

    2014-08-01

    Bimetallic chromium-gold CrmAun(m+n≤6) clusters are systematically investigated using the density functional theory at PW91P86 level with LanL2TZ basis set to understand the evolution of various structural, electronic, magnetic, and energetic properties as a function of size (m+n) and composition (m/n) of the system. Theoretical results show a logical evolution of the properties depending on the size and the composition of the system. Cr m clusters clearly prefer 3D structures while Au n clusters favor planar configurations. The geometry of the bimetallic Cr m Au n clusters mainly depends on their composition, i.e., clusters enriched in Cr atoms prefer 3D structures while increasing Au contents promotes planar configurations. The stability is maximized when the composition of binary Cr m Au n clusters is nearly balanced. Meanwhile, the number of hetero Cr-Au bonds and charge transfer from Cr to Au are maximized for clusters with m≈n. The most probable dissociation channels of the Cr m Au n clusters are calculated and analyzed. Natural population analysis reveals that Au atoms tend to be negatively charged while Cr atoms tend to be positively charged. Combined with the trend that Au atoms favor the surface/edges/vertices and Cr atoms tend to be inside, the outer part of the cluster tends to be negatively charged, and the inner part tends to be positively charged.

  7. From Superatomic Au25(SR)18- to Superatomic M@Au24(SR)18q Core-shell Clusters.

    SciTech Connect

    Jiang, Deen; Dai, Sheng

    2009-01-01

    Au{sub 25}(SR){sub 18}{sup -} belongs to a new type of superatom that features an icosahedral Au{sub 13} core-shell structure and a protective layer of six RS(Au-SR){sub 2} motifs. This superatom has a magic number of 8 free electrons that fully fill the 1s and 1p levels of the electron-shell model. By applying this superatom concept to the core-substitution chemistry of Au{sub 25}(SR){sub 18}{sup -}, we first scanned the periodic table for the potential core atom M by applying a simple rule derived from the 8-electron count and then optimized the selected candidates by density functional theory calculations to create many series of M{at}Au{sub 24}(SR){sub 18}{sup q} core-shell nanoclusters. We found that 16 elements from groups 1, 2, and 10-14 of the periodic table can maintain both electronic and geometric structures of the original Au{sub 25}(SR){sub 18}{sup -} magic cluster, indicating that the electron-counting rule based on the superatom concept is powerful in predicting viable M{at}Au{sub 24}(SR){sub 18}{sup q} clusters. Our work opens up a promising area for experimental exploration.

  8. Surface morphology and optical properties of porphyrin/Au and Au/porphyrin/Au systems

    PubMed Central

    2013-01-01

    Porphyrin/Au and Au/porphyrin/Au systems were prepared by vacuum evaporation and vacuum sputtering onto glass substrate. The surface morphology of as-prepared systems and those subjected to annealing at 160°C was studied by optical microscopy, atomic force microscopy, and scanning electron microscopy techniques. Absorption and luminescence spectra of as-prepared and annealed samples were measured. Annealing leads to disintegration of the initially continuous gold layer and formation of gold nanoclusters. An amplification of Soret band magnitude was observed on the Au/meso-tetraphenyl porphyrin (TPP) system in comparison with mere TPP. Additional enhancement of luminescence was observed after the sample annealing. In the case of sandwich Au/porphyrin/Au structure, suppression of one of the two porphyrins’ luminescence maxima and sufficient enhancement of the second one were observed. PMID:24373347

  9. Electronic and geometric structures of Au30 clusters: a network of 2e-superatom Au cores protected by tridentate protecting motifs with u3-S

    NASA Astrophysics Data System (ADS)

    Tian, Zhimei; Cheng, Longjiu

    2015-12-01

    Density functional theory calculations have been performed to study the experimentally synthesized Au30S(SR)18 and two related Au30(SR)18 and Au30S2(SR)18 clusters. The patterns of thiolate ligands on the gold cores for the three thiolate-protected Au30 nanoclusters are on the basis of the ``divide and protect'' concept. A novel extended protecting motif with u3-S, S(Au2(SR)2)2AuSR, is discovered, which is termed the tridentate protecting motif. The Au cores of Au30S(SR)18, Au30(SR)18 and Au30S2(SR)18 clusters are Au17, Au20 and Au14, respectively. The superatom-network (SAN) model and the superatom complex (SAC) model are used to explain the chemical bonding patterns, which are verified by chemical bonding analysis based on the adaptive natural density partitioning (AdNDP) method and aromatic analysis on the basis of the nucleus-independent chemical shift (NICS) method. The Au17 core of the Au30S(SR)18 cluster can be viewed as a SAN of one Au6 superatom and four Au4 superatoms. The shape of the Au6 core is identical to that revealed in the recently synthesized Au18(SR)14 cluster. The Au20 core of the Au30(SR)18 cluster can be viewed as a SAN of two Au6 superatoms and four Au4 superatoms. The Au14 core of Au30S2(SR)18 can be regarded as a SAN of two pairs of two vertex-sharing Au4 superatoms. Meanwhile, the Au14 core is an 8e-superatom with 1S21P6 configuration. Our work may aid understanding and give new insights into the chemical synthesis of thiolate-protected Au clusters.Density functional theory calculations have been performed to study the experimentally synthesized Au30S(SR)18 and two related Au30(SR)18 and Au30S2(SR)18 clusters. The patterns of thiolate ligands on the gold cores for the three thiolate-protected Au30 nanoclusters are on the basis of the ``divide and protect'' concept. A novel extended protecting motif with u3-S, S(Au2(SR)2)2AuSR, is discovered, which is termed the tridentate protecting motif. The Au cores of Au30S(SR)18, Au30(SR)18 and Au30S

  10. Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters.

    PubMed

    Wang, Su Juan; Kuang, Xiao Yu; Lu, Cheng; Li, Yan Fang; Zhao, Ya Ru

    2011-06-01

    A systematic study of bimetallic Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters is performed by using density functional theory at the B3LYP level. The geometric structures, relative stabilities, HOMO-LUMO gaps, natural charges and electronic magnetic moments of these clusters are investigated, and compared with pure gold clusters. The results indicate that the properties of Au(n)M(2) clusters for n = 1-3 diverge more from pure gold clusters, while those for n = 4-6 show good agreement with Au(n) clusters. The dissociation energies, the second-order difference of energies, and HOMO-LUMO energy gaps, exhibiting an odd-even alternation, indicate that the Au(4)M(2) clusters are the most stable structures for Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters. Moreover, we predict that the average atomic binding energies of these clusters should tend to a limit in the range 1.56-2.00 eV.

  11. Ab initio study of small Au nY 2 ( n=1-4) clusters

    NASA Astrophysics Data System (ADS)

    Jian-Jun, Guo; Ji-Xian, Yang; Dong, Die

    2008-11-01

    The geometries of the lowest-lying isomers of Au nY 2 ( n=1-4) clusters are determined systematically via the density functional method B3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set. Several low-lying isomers were determined, and many of them in electronic configurations with a high-spin multiplicity. The gold-yttrium interaction is strong enough to modify the known growth pattern of bare gold clusters. The stability trend of Y-doped Au n clusters is compared to that of pure Au n clusters. The results show that the inclusion of two Y atoms in the clusters improves the cluster stability, and indicate higher stability as the structures grow in size. The present calculations are useful to understand the enhanced catalytic activity and selectivity gained by using yttrium-doped gold catalyst.

  12. Nanopore integrated with Au clusters formed under electron beam irradiation for single molecule analysis

    NASA Astrophysics Data System (ADS)

    Choi, Seong Soo; Park, Myoung Jin; Han, Chul Hee; Kim, Sung In; Yoo, Jung Ho; Park, Kyung Jin; Park, Nam Kyou; Kim, Yong-Sang

    2016-02-01

    Recently the single molecules such as protein and deoxyribonucleic acid (DNA) have been successfully characterized using a solidstate nanopore with an electrical detection technique. However, the optical plasmonic nanopore has yet to be fabricated. The optical detection technique can be better utilized as next generation ultrafast geneome sequencing devices due to the possible utilization of the current optical technique for genome sequencing. In this report, we have investigated the Au nanopore formation under the electron beam irradiation on an Au aperture. The circular-type nanoopening with ~ 5 nm diameter on the diffused membrane is fabricated by using 2 keV electron beam irradiation by using field emission scanning electron microscopy (FESEM). We found the Au cluster on the periphery of the drilled aperture under a 2 keV electron beam irradiation. Immediately right after electron beam irradiation, no Au cluster and no Au crystal lattice structure on the diffused plane are observed. However, after the sample was kept for ~ 6 months under a room environment, the Au clusters are found on the diffused membrane and the Au crystal lattice structures on the diffused membrane are also found using high resolution transmission electron microscopy. These phenomena can be attributed to Ostwald ripening. In addition, the Au nano-hole on the 40 nm thick Au membrane was also drilled by using 200 keV scanning transmission electron microscopy.

  13. Structural and optical properties of the naked and passivated Al5Au5 bimetallic nanoclusters

    NASA Astrophysics Data System (ADS)

    Grande-Aztatzi, Rafael; Formoso, Elena; Mercero, Jose M.; Matxain, Jon M.; Grabowski, Slawomir J.; Ugalde, Jesus M.

    2016-03-01

    The structural and optical properties of both the naked and passivated bimetallic Al5Au5 nanoclusters have been analyzed based on data obtained from ab initio density functional theory and quantum molecular dynamics simulations. It has been found that the Al5Au5 nanocluster possesses a hollow shaped minimum energy structure with segregated Al and Au layered domains, the former representing the electrophilic domain and the latter the nucleophilic domain. In particular, it has been shown that alkali metal cations attach in the nucleophilic domain and hop from one Au site to the next one in the picoseconds time scale, while anions are bound tightly to the Al atoms of the electrophilic domain. Simulating annealing studies are very suggestive of the proneness of the nanocluster towards coalescence into large cluster units, when the cluster is left unprotected by appropriate ligands. Further passivation studies with NaF salt suggest, nonetheless, the possibility of the isolation of the Al5Au5 cluster in molten salts or ionic liquids.

  14. Optical and electronic properties of mixed Ag-Au tetramer cations

    SciTech Connect

    Shayeghi, A. Schäfer, R.; Heard, C. J.; Johnston, R. L.

    2014-02-07

    We present experimental and theoretical studies of the optical response of mixed Ag {sub n} Au {sub 4−n}{sup +} (n=1–3) clusters in the photon energy range ℏω = 1.9–3.5 eV. Absorption spectra are recorded by a newly built longitudinal molecular beam depletion spectroscopy apparatus providing lower limits to absolute photodissociation cross sections. The experimental data are compared to optical response calculations in the framework of long-range corrected time-dependent density functional theory with initial cluster geometries obtained by the unbiased Birmingham Cluster Genetic Algorithm coupled with density functional theory. Experiments and excited state calculations shed light on the structural and electronic properties of the mixed Ag-Au tetramer cations.

  15. Clusters of clusters: self-organization and self-similarity in the intermediate stages of cluster growth of Au-Ag supraclusters.

    PubMed Central

    Teo, B K; Zhang, H

    1991-01-01

    A systematic structural investigation of a new series of high-nuclearity Au-Ag clusters containing 25, 37, 38, and 46 metal atoms led to the description of these clusters as "clusters of clusters" based on vertex-sharing icosahedra as building blocks. Based on the observed structures, a growth sequence is proposed here for the formation of these secondary clusters (clusters of clusters) from a single 13-atom icosahedron to a 127-atom icosahedron of icosahedra via successive additions of vertex-sharing icosahedral units. This cluster-of-clusters growth mechanism parallels the atom-by-atom growth pathway for the primary clusters from a single atom to a 13-atom icosahedron. It is hypothesized that the formation of these clusters of clusters is a manifestation of the spontaneous self-organization and self-similarity processes often observed in nature. It is conceivable that the concept of cluster of clusters may be important in the intermediate stages of some cluster growth as exemplified by the polyicosahedral growth of Au-Ag supraclusters. Images PMID:11607191

  16. Gold-rich R3Au7Sn3: Establishing the interdependence between electronic features and physical properties

    DOE PAGESBeta

    Provino, Alessia; Steinberg, Simon; Smetana, Volodymyr; Kulkarni, Ruta; Dhar, Sudesh K.; Manfrinetti, Pietro; Mudring, Anja -Verena

    2015-05-18

    Two new polar intermetallic compounds Y3Au7Sn3 (I) and Gd3Au7Sn3 (II) have been synthesized and their structures have been determined by single crystal X-ray diffraction (P63/m; Z = 2, a = 8.148(1)/8.185(3), and c = 9.394(2)/9.415(3) for I/II, respectively). They can formally be assigned to the Cu10Sn3 type and consist of parallel slabs of Sn centered, edge-sharing trigonal Au6 antiprisms connected through R3 (R = Y, Gd) triangles. Additional Au atoms reside in the centres of trigonal Au6 prisms forming Au@Au6 clusters with Au–Au distances of 2.906–2.960 Å, while the R–R contacts in the R3 groups are considerably larger than themore » sums of their metallic radii. These exclusive structural arrangements provide alluring systems to study the synergism between strongly correlated systems, particularly, those in the structure of (II), and extensive polar intermetallic contacts, which has been inspected by measurements of the magnetic properties, heat capacities and electrical conductivities of both compounds. Gd3Au7Sn3 shows an antiferromagnetic ordering at 13 K, while Y3Au7Sn3 is a Pauli paramagnet and a downward curvature in its electrical resistivity at about 1.9 K points to a superconducting transition. DFT-based band structure calculations on R3Au7Sn3 (R = Y, Gd) account for the results of the conductivity measurements and different spin ordering models of (II) provide conclusive hints about its magnetic structure. As a result, chemical bonding analyses of both compounds indicate that the vast majority of bonding originates from the heteroatomic Au–Gd and Au–Sn interactions, while homoatomic Au–Au bonding is evident within the Au@Au6 clusters.« less

  17. Electrical Transport Properties of Au-Doped Deoxyribonucleic Acid Molecules

    NASA Astrophysics Data System (ADS)

    Hwang, Jong Seung; Hong, Su Heon; Kim, Hyung Kwon; Kwon, Young Whan; Jin, Jung Il; Hwang, Sung Woo; Ahn, Doyeol

    2005-04-01

    Deoxyribonucleic acid (DNA) molecules were doped with Au atoms and their electrical transport properties were measured. The Au doping was carried out by incubating a mixture of HAuCl4\\cdot3H2O and DNA solutions. The binding of Au atoms to DNA bases was identified using Fourier transform infrared spectroscopy and X-ray photoemission spectroscopy. The Au-doped DNA molecules were deposited on nanoelectrodes and the presence of the molecules between the electrodes was determined by both scanning electron microscopy and atomic force microscopy. Measurement of the current-voltage characteristics showed that the Au-doped DNA molecules exhibited a higher conductivity than undoped DNA molecules. Detailed analysis of the chemical composition shows that there is a strong possibility of reliably controlling the conductivity of DNA molecules using this method.

  18. A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca₂-doped gold clusters: comparison with pure gold clusters.

    PubMed

    Zhao, Ya-Ru; Kuang, Xiao-Yu; Shao, Peng; Li, Cheng-Gang; Wang, Su-Juan; Li, Yan-Fang

    2012-04-01

    The local meta-GGA exchange correlation density functional (TPSS) with a relativistic effective core potential was employed to systematically investigate the geometric structures, stabilities, and electronic properties of bimetallic Ca(2)Au( n ) (n = 1-9) and pure gold Au( n ) (n ≤ 11) clusters. The optimized geometries show that the most stable isomers for Ca(2)Au( n ) clusters have 3D structure when n > 2, and that one Au atom capping the Ca(2)Au( n-1) structure for different-sized Ca(2)Au( n ) (n = 1-9) clusters is the dominant growth pattern. The average atomic binding energies and second-order difference in energies show that the Ca(2)Au(4) isomer is the most stable among the Ca(2)Au( n ) clusters. The same pronounced even-odd alternations are found in the HOMO-LUMO gaps, VIPs, and hardnesses. The polarizabilities of the Ca(2)Au( n ) clusters show an obvious local minimum at n = 4. Moreover, the inverse corrections to the polarizabilities versus the ionization potential and hardness were found for the gold clusters.

  19. Increase of the mean inner Coulomb potential in Au clusters induced by surface tension and its implication for electron scattering

    SciTech Connect

    Popescu, Radian; Mueller, Erich; Wanner, Matthias; Gerthsen, Dagmar; Schowalter, Marco; Rosenauer, Andreas; Boettcher, Artur; Loeffler, Daniel; Weis, Patrick

    2007-12-15

    Electron holography in a transmission electron microscope was applied to measure the phase shift {delta}{phi} induced by Au clusters as a function of the cluster size. Large {delta}{phi} observed for small Au clusters cannot be described by the well-known equation {delta}{phi}=C{sub E}V{sub 0}t (C{sub E}, interaction constant; V{sub 0}, mean inner Coulomb potential (MIP) of bulk gold; and t, cluster thickness). The rapid increase of the Au MIP with decreasing cluster size derived from {delta}{phi} can be explained by the compressive strain of surface atoms in the cluster.

  20. Properties of the Brightest Cluster Galaxy and Its Host Cluster

    NASA Astrophysics Data System (ADS)

    Katayama, Haruyoshi; Hayashida, Kiyoshi; Takahara, Fumio; Fujita, Yutaka

    2003-03-01

    We investigate the relation between the properties of brightest cluster galaxies (BCGs) and those of their host clusters. To quantify the properties of cluster hot gas, we employ the parameter Z of the fundamental plane of X-ray clusters. It is found that the offset of the BCG from the peak of cluster X-ray emission is larger for smaller Z clusters. The parameter Z (not the redshift z), which depends mainly on virial density ρvir, is considered to represent the formation epoch of a cluster. We thus consider that the offset of the BCG is correlated with the dynamical equilibrium state of its host cluster. On the contrary, no significant correlation is found between the absolute optical magnitude of the BCG and the parameter Z. If the extreme brightness of the BCG is acquired mainly in the course of cluster evolution by environmental effect, BCGs are expected to be brighter in large Z clusters. Our result is not consistent with this simplified view. On the contrary, it is possible that the extreme brightness of the BCG is likely to be determined in the early history of cluster collapse.

  1. Communication: Coupled-cluster interpretation of the photoelectron spectrum of Au{sub 3}{sup −}

    SciTech Connect

    Bauman, Nicholas P.; Piecuch, Piotr; Hansen, Jared A.; Ehara, Masahiro

    2014-09-14

    We use the scalar relativistic ionized equation-of-motion coupled-cluster approaches, correlating valence and semi-core electrons and including up to 3-hole-2-particle terms in the ionizing operator, to investigate the photoelectron spectrum of Au{sub 3}{sup −}. We provide an accurate assignment of peaks and shoulders in the experimental photoelectron spectrum of Au{sub 3}{sup −} for the first time.

  2. Scanning tunneling microscopy of Cu, Ag, Au and Al adatoms, small clusters, and islands on graphite

    NASA Astrophysics Data System (ADS)

    Ganz, Eric; Sattler, Klaus; Clarke, John

    1989-09-01

    We have used a scanning tunneling microscope to study the static and dynamic behaviour of Cu, Ag, Au, and Al deposited in situ on highly oriented pyrolytic graphite in an ultra-high vacuum chamber. We have imaged static monomers of Ag, Au, and Al, dimers of Ag and Au, and clusters of 3 or more atoms of Ag, Al, and Au. From the lifetime of the monomers, we estimate the energy barrier against diffusion to be greater than 0.65 eV. We have studied two-dimensional islands of Ag and Au, containing up to 100 atoms, which are atomically resolved against the supporting graphite substrate. The interiors of the islands contain ordered rectangular lattices separated by grain boundaries, while the atoms at the periphery are disordered. We show a small three-dimensional Cu crystal, the decoration of a grain boundary by Cu particles with an average diameter of 44 Å, and two examples of granular films. Finally, we present examples of dynamic processes: the shrinking of a small Au island, the contraction of the lattice spacing of a rectangular two-dimensional Au lattice on a time scale of minutes, and the diffusion of a Ag cluster along a graphite step edge on a time scale of seconds.

  3. Dopant-induced 2D-3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au-Ag nanoalloys.

    PubMed

    Heiles, Sven; Logsdail, Andrew J; Schäfer, Rolf; Johnston, Roy L

    2012-02-21

    A genetic algorithm (GA) coupled with density functional theory (DFT) calculations is used to perform global optimisations for all compositions of 8-atom Au-Ag bimetallic clusters. The performance of this novel GA-DFT approach for bimetallic nanoparticles is tested for structures reported in the literature. New global minimum structures for various compositions are predicted and the 2D-3D transition is located. Results are explained with the aid of an analysis of the electronic density of states. The chemical ordering of the predicted lowest energy isomers are explained via a detailed analysis of the charge separation and mixing energies of the bimetallic clusters. Finally, dielectric properties are computed and the composition and dimensionality dependence of the electronic polarizability and dipole moment is discussed, enabling predictions to be made for future electric beam deflection experiments.

  4. Facile synthesis of surfactant-free Au cluster/graphene hybrids for high-performance oxygen reduction reaction.

    PubMed

    Yin, Huajie; Tang, Hongjie; Wang, Dan; Gao, Yan; Tang, Zhiyong

    2012-09-25

    Non-Pt noble metal clusters like Au clusters are believed to be promising high performance catalysts for the oxygen reduction reaction (ORR) at the cathode of fuel cells, but they still suffer big problems during the catalysis reactions, such as a large amount of the capping agents being on the surface and easy occurrence of dissolution and aggregation. To overcome these obstacles, here, we present a novel and general strategy to grow ultrafine Au clusters and other metal (Pt, Pd) clusters on the reduced graphene oxide (rGO) sheets without any additional protecting molecule or reductant. Compared with the currently generally adopted nanocatalysts, including commercial Pt/C, rGO sheets, Au nanoparticle/rGO hybrids, and thiol-capped Au clusters of the same sizes, the as-synthesized Au cluster/rGO hybrids display an impressive eletrocatalytic performance toward ORR, for instance, high onset potential, superior methanol tolerance, and excellent stability.

  5. Gd@Au15: A magic magnetic gold cluster for cancer therapy and bioimaging

    NASA Astrophysics Data System (ADS)

    Yadav, Brahm Deo; Kumar, Vijay

    2010-09-01

    We report from ab initio calculations a magic magnetic cage cluster of gold, Gd@Au15, obtained by doping of a Gd atom in gold clusters. It has a highest occupied molecular orbital-lowest unoccupied molecular orbital gap of 1.31 eV within the generalized gradient approximation that makes it a potential candidate for cancer therapy with an additional attractive feature that its large magnetic moment of 7 μB could be beneficial for magnetic resonance imaging.

  6. Gold(III) Mediated Activation and Transformation of Methane on Au1-Doped Vanadium Oxide Cluster Cations AuV2O6(.).

    PubMed

    Li, Zi-Yu; Li, Hai-Fang; Zhao, Yan-Xia; He, Sheng-Gui

    2016-08-01

    Gold in the +III oxidation state (Au(III)) has been proposed as a promising species to mediate challenging chemical reactions. However, it is difficult to characterize the chemistry of individual Au(III) species in condensed-phase systems mainly due to the interference from the Au(I) counterpart. Herein, by doping Au atoms into gas-phase vanadium oxide clusters, we demonstrate that the Au(III) cation in the AuV2O6(+) cluster is active for activation and transformation of methane, the most stable alkane molecule, into formaldehyde under mild conditions. In contrast, the AuV2O6(+) cluster isomers with the Au(I) cation can only absorb CH4. The clusters were generated by laser ablation and mass selected to react with CH4, CD4, or CH2D2 in an ion trap reactor. The reactivity was characterized by mass spectrometry and quantum chemistry calculations. The structures of the reactant and product ions were identified by using collision-induced and 425 nm photo-induced dissociation techniques.

  7. Gold(III) Mediated Activation and Transformation of Methane on Au1-Doped Vanadium Oxide Cluster Cations AuV2O6(.).

    PubMed

    Li, Zi-Yu; Li, Hai-Fang; Zhao, Yan-Xia; He, Sheng-Gui

    2016-08-01

    Gold in the +III oxidation state (Au(III)) has been proposed as a promising species to mediate challenging chemical reactions. However, it is difficult to characterize the chemistry of individual Au(III) species in condensed-phase systems mainly due to the interference from the Au(I) counterpart. Herein, by doping Au atoms into gas-phase vanadium oxide clusters, we demonstrate that the Au(III) cation in the AuV2O6(+) cluster is active for activation and transformation of methane, the most stable alkane molecule, into formaldehyde under mild conditions. In contrast, the AuV2O6(+) cluster isomers with the Au(I) cation can only absorb CH4. The clusters were generated by laser ablation and mass selected to react with CH4, CD4, or CH2D2 in an ion trap reactor. The reactivity was characterized by mass spectrometry and quantum chemistry calculations. The structures of the reactant and product ions were identified by using collision-induced and 425 nm photo-induced dissociation techniques. PMID:27385079

  8. Structural and dynamical properties of liquid Al-Au alloys

    NASA Astrophysics Data System (ADS)

    Peng, H. L.; Voigtmann, Th.; Kolland, G.; Kobatake, H.; Brillo, J.

    2015-11-01

    We investigate temperature- and composition-dependent structural and dynamical properties of Al-Au melts. Experiments are performed to obtain accurate density and viscosity data. The system shows a strong negative excess volume, similar to other Al-based binary alloys. We develop a molecular-dynamics (MD) model of the melt based on the embedded-atom method (EAM), gauged against the available experimental liquid-state data. A rescaling of previous EAM potentials for solid-state Au and Al improves the quantitative agreement with experimental data in the melt. In the MD simulation, the admixture of Au to Al can be interpreted as causing a local compression of the less dense Al system, driven by less soft Au-Au interactions. This local compression provides a microscopic mechanism explaining the strong negative excess volume of the melt. We further discuss the concentration dependence of self- and interdiffusion and viscosity in the MD model. Al atoms are more mobile than Au, and their increased mobility is linked to a lower viscosity of the melt.

  9. Choline-induced selective fluorescence quenching of acetylcholinesterase conjugated Au@BSA clusters.

    PubMed

    Mathew, Meegle S; Baksi, Ananya; Pradeep, T; Joseph, Kuruvilla

    2016-07-15

    We have developed a highly selective sensitive fluorescent detection of acetylcholine (ACh) using bovine serum albumin (BSA) protected atomically precise clusters of gold. The gold quantum clusters (AuQC@BSA) synthesized using bovine serum albumin and conjugated with acetylcholinesterase (AChE), an enzyme specific for acetylcholine, resulting in AuQC@BSA-AChE. The enzyme, AChE hydrolyzes acetylcholine (ACh) to choline (Ch) which in turn interacts with AuQC@BSA-AChE and quenches its fluorescence, enabling sensing. We have carried out the real time monitoring of the hydrolysis of ACh using electrospray ionization mass spectrometry (ESI MS) to find out the mechanism of fluorescent quenching. The validity of present method for determination of concentration of acetylcholine in real system such as blood was demonstrated. Further, the sensor, AuQC@BSA-AChE can be easily coated on paper and an efficient and cheap sensor can be developed and detection limit for ACh is found to be 10nM. The fluorescent intensity of AuQC@BSA-AChE is sensitive towards acetylcholine in range of 10nM to 6.4µM. This suggests that AuQC@BSA-AChE has an excellent potential to be used for diagnosis of various neuropsychological and neuropsychiatric disorders.

  10. Structural stability and electronic properties of small gold clusters induced by 3p electron atoms

    NASA Astrophysics Data System (ADS)

    Zhang, Meng; Yang, Su-Bin; Feng, Xiao-Juan; Zhao, Li-Xia; Zhang, Hong-Yu; Luo, You-Hua

    2013-01-01

    The geometries and electronic properties of gold clusters doped with atoms containing 3 p valence electrons (MAu n ; M = Al, Si, P, S, Cl; n = 2-8) have been systematically investigated using density functional theory (DFT) at the PBE/LANL2DZ level. A number of low-energy isomers are identified for neutral MAu n clusters. It is found that doping with different 3 p impurity atoms can drastically influence the geometrical structures, relative stabilities, electronic properties, and growth-pattern behaviors of gold clusters, which is very different from the case of 3 d transition-metal impurity doped Au n clusters. Partially filled 3 p electron impurities can stabilize Au clusters. In particular, SiAu4 cluster with T d symmetry have been found to have highly stable geometries and electronic structures with binding energies of 2.43 eV per atom (0.96 eV higher than pristine Au5 clusters), large HOMO-LUMO gaps (2.17 eV), and vertical ionization potentials of 8.68 eV. Using scalar relativistic molecular dynamics at T = 300 K, we show that the T d symmetry structure of SiAu4 is stable. The frontier molecular orbitals (HOMO and LUMO) and the partial densities of states (PDOS) show that strong hybridization occurs between the atomic orbitals of Si and Au atoms, resulting in strong Si-Au bonding. In addition, the vertical ionization potential, the vertical electron affinity, and charge transfers of MAu n clusters have also been analyzed. Our results are in good agreement with available experimental data.

  11. Long-timescale dynamics of thiol capped Au nanoparticle clusters at the air-water interface

    NASA Astrophysics Data System (ADS)

    Choudhuri, Madhumita; Datta, Alokmay

    2014-04-01

    A two-dimensional network of thiol-capped Au nanoparticle (AuNP) clusters is self-organized on a Stearic Acid (amphiphilic fatty acid) Langmuir monolayer on water surface. The AuNP clusters are found to form a pattern of connected and enclosed microspaces in the stearic acid template. The network features can be controlled by changing the surface pressure of the monolayer during compression. The two-dimensional dynamics of this network has been studied over a long timescale using Brewster Angle Microscopy (BAM). The dynamics is very slow, indicating the stability of the network system, and is essentially driven by the tendency to lower the number of nodes or joints in the network.

  12. Superconductivity of Au-Ge-Yb Approximants with Tsai-Type Clusters

    NASA Astrophysics Data System (ADS)

    Deguchi, Kazuhiko; Nakayama, Mika; Matsukawa, Shuya; Imura, Keiichiro; Tanaka, Katsumasa; Ishimasa, Tsutomu; Sato, Noriaki K.

    2015-02-01

    We report the emergence of bulk superconductivity in Au64.0Ge22.0Yb14.0 and Au63.5Ge20.5Yb16.0 below 0.68 and 0.36 K, respectively. This is the first observation of superconductivity in Tsai-type crystalline approximants of quasicrystals. The Tsai-type cluster center is occupied by Au and Ge ions in the former approximant, and by an Yb ion in the latter. For magnetism, the latter system shows a larger magnetization than the former. To explain this observation, we propose a model that the cluster-center Yb ion is magnetic. The relationship between the magnetism and the superconductivity is also discussed.

  13. Stable and recyclable Au25 clusters for the reduction of 4-nitrophenol.

    PubMed

    Shivhare, Atal; Ambrose, Stephen J; Zhang, Haixia; Purves, Randy W; Scott, Robert W J

    2013-01-11

    Thiol-stabilized Au(25)L(18) monolayer protected clusters (MPCs) were found to be active for the reduction of 4-nitrophenol. Results suggest that these MPCs are stable catalysts and do not lose their structural integrity during the catalytic process. High stability under the reaction conditions enables the recyclability of these MPCs.

  14. Study of the nucleation and growth of antibiotic labeled Au NPs and blue luminescent Au8 quantum clusters for Hg2+ ion sensing, cellular imaging and antibacterial applications

    NASA Astrophysics Data System (ADS)

    Khandelwal, Puneet; Singh, Dheeraj K.; Sadhu, Subha; Poddar, Pankaj

    2015-11-01

    Herein, we report a detailed experimental study supported by DFT calculations to understand the mechanism behind the synthesis of cefradine (CFD - an antibiotic) labeled gold nanoparticles (Au NPs) by employing CFD as both a mild reducing and capping agent. The analysis of the effect of growth conditions reveals that a higher concentration of HAuCl4 results in the formation of an increasing fraction of anisotropic structures, higher temperature leads to the formation of quasi-spherical particles instead of anisotropic ones, and larger pH leads to the formation of much smaller particles. The cyclic voltammetry (CV) results show that when the pH of the reaction medium increases from 4 to 6, the reduction potential of CFD increases which leads to the synthesis of nanoparticles (in a pH 4 reaction) to quantum clusters (in a pH 6 reaction). The MALDI-TOF mass spectrometry results of supernatant of the pH 6 reaction indicate the formation of [Au8(CFD)2S6] QCs which show fluorescence at ca. 432 nm with a Stokes shift of ca. 95 nm. The blue luminescence from Au8 QCs was applied for sensing of Hg2+ ions on the basis of an aggregation-induced fluorescence quenching mechanism and offers good selectivity and a high sensitivity with a limit of detection ca. 2 nM which is lower than the detection requirement of 10 nM by the U.S. EPA and 30 nM by WHO for drinking water. We have also applied the sensing probe to detect Hg2+ ions in bacterial samples. Further, we have investigated the antibacterial property of as-synthesized Au NPs using MIC, growth curve and cell survival assay. The results show that Au NPs could reduce the cell survival very efficiently rather than the cell growth in comparison to the antibiotic itself. The scanning electron microscopy study shows the degradation and blebbing of the bacterial cell wall upon exposure with Au NPs which was further supported by fluorescence microscopy results. These Au NPs did not show reactive oxygen species generation. We believe

  15. Synthesis and Catalytic Properties of Au Pd Nanoflowers

    SciTech Connect

    Xu, Jianguang; Wilson, Adria; Howe, Jane Y; Chi, Miaofang; Wiley, Benjamin J

    2011-01-01

    Reduction of Pd ions by hydroquinone in the presence of gold nanoparticles and polyvinylpyrrolidone resulted in the formation of nanoflowers with a Au core and Pd petals. Addition of HCl to the synthesis halted the reduction by hydroquinone and enabled the acquisition of snapshots of the nanoflowers at different stages of growth. TEM images of the reaction after 10 s show that the nanoflower morphology resulted from the homogeneous nucleation of Pd clusters in solution and their subsequent attachment to gold seeds coated with a thin (0.8 0.1 nm) shell of Pd. UV visible spectra also indicate Pd clusters formed in the early stages of the reaction and disappeared as the nanoflowers grew. The speed at which this reaction can be halted is useful not only for producing a variety of bimetallic nanostructures with precisely controlled dimensions and morphologies but also for understanding the growth mechanism of these structures. The ability of the AuPd core shell structure to catalyze the Suzuki coupling reaction of iodobenzene to phenylboronic acid was probed and compared against the activity of Pd nanocubes and thin-shelled AuPd core shell nanoparticles. The results of this study suggest that Suzuki coupling was not affected by the surface structure or subsurface composition of the nanoparticles, but instead was primarily catalyzed by molecular Pd species that leached from the nanostructures.

  16. Properties of The Brightest Cluster Galaxy and Its Host Cluster

    NASA Astrophysics Data System (ADS)

    Katayama, H.; Hayashida, K.; Takahara, F.

    2001-09-01

    We investigate the relation between the brightest cluster galaxy (BCG) and its host cluster. A BCG is a bright and massive elliptical galaxy in a cluster of galaxies. The luminosity of a BCG is 10 times larger than that of normal field galaxy and the mass of a BCG is about 1013Msolar which corresponds to that of galaxy group. In order to explain the origin of BCGs, the following three models are proposed: (1) star formation from cooling flow. In this model, intracluster gas gradually condenses at the center of the cluster and forms the BCG. (2) ``Galactic cannibalism'' or the accretion of smaller galaxies. In this model, dynamical friction accounts for the formation of the BCG. These two models predict the BCG evolves with the evolution of cluster. (3) Galaxy merging in the early history of the formation of the cluster. In this model, the property of BCGs is determined no later than cluster collapse. In any model, the formation of BCGs is related to the collapse and formation of its host cluster. The relation between the BCG and its host cluster was studied by Edge (1991). Edge (1991) found that the optical luminosity of the BCG is positively correlated with the X-ray luminosity and temperature of its host cluster. Edge (1991) concludes that these correlations indicate that the BCG responds to the overall cluster properties. In order to investigate the other relation between the BCG and its host cluster, we analyzed ROSAT archival data and compared the displacement between the X-ray peak and the BCG with the Z parameter of the fundamental relation found by Fujita and Takahara (1999). It is found that the displacement is larger with decreasing Z. Furthermore, the large Z clusters tend to have a regular X-ray profile, which implies a relaxed system. The fundamental parameter Z depends mainly on the virial density ρvir, and is considered to be related to the formation epoch of the cluster, i.e., large Z clusters are old clusters and small Z clusters are young

  17. (Lysozyme type VI)-stabilized Au8 clusters: synthesis mechanism and application for sensing of glutathione in a single drop of blood.

    PubMed

    Chen, Tzu-Heng; Tseng, Wei-Lung

    2012-06-25

    This paper presents a one-pot approach for preparing highly fluorescent Au(8) clusters by reacting the Au(3+) precursor solution with lysozyme type VI (Lys VI) at pH 3. The fluorescence band of (Lys VI)-stabilized Au(8) clusters is centered at 455 nm on the excitation at 380 nm. Blue-emitting Au(8) clusters have a high quantum yield (∼56%), two fluorescence lifetimes, and a rare amount of Au(+) on the surface of the Au core. When the pH of a solution of Au(8) clusters increases suddenly to 12, the Au(8) clusters gradually convert to Au(25) clusters over time. This conversion is also observed in the case of (Lys VI)-directed synthesis of Au(25) clusters at pH 12. The pH-induced conversion of Au(8) to Au(25) clusters suggests that the size of (Lys VI)-stabilized gold nanoclusters (AuNCs) relies on the secondary structure of Lys VI, which is susceptible to pH change. Based on these results and previous literature, this paper proposes the possible mechanism for growing (Lys VI)-stabilized Au(8) and Au(25) clusters. Additionally, (Lys VI)-stabilized Au(8) clusters could sense glutathione (GSH) through GSH-induced core-etching of Au(8) clusters; the limit of detection at a signal-to-noise ratio of 3 for GSH is determined to be 20 nm. Except for cysteine, the selectivity of (Lys VI)-stabilized Au(8) clusters for GSH over amino acids is remarkably high. The practicality of using Au(8) clusters to determine the concentration of GSH in a single drop of blood is also validated.

  18. Intercalation of bovine serum albumin coated gold clusters between phospholipid bilayers: temperature-dependent behavior of lipid-AuQC@BSA assemblies with red emission and superlattice structure.

    PubMed

    Söptei, Balázs; Mihály, Judith; Visy, Júlia; Wacha, András; Bóta, Attila

    2014-04-10

    A method has been developed to encapsulate bovine serum albumin (BSA)-coated gold quantum clusters (AuQC@BSA) in a multilamellar system of dipalmitoylphosphatidylcholine (DPPC). Results have shown that intercalation of AuQC@BSA particles into lipid bilayers occurs in the presence of CaCl2. Intense red photoluminescence emission was observed after encapsulation of the clusters. A well-defined structure was found with periodic distances drastically larger than that in the pure DPPC/water system. Although Ca(2+) ions can change the dipole characteristics of the lipid bilayer surface, leading to unbinding between the bilayers of multilamellar DPPC/water system, the repulsion is shielded in the presence of AuQC@BSA particles. A coherent superlattice structure evolves due to mixed Ca(2+)-DPPC and Ca(2+)-AuQC@BSA interactions. Studies at different temperatures have suggested a correlation between the luminescence properties of the clusters and phase transition of the lipid layers. The temperature-dependent behavior assumes the connection between the coating and the lipid bilayer surface. Temperature-dependent features of lipid intercalated Au clusters provide new opportunities in their application.

  19. Biosensors based on the plasmonic properties of Au microhole arrays

    NASA Astrophysics Data System (ADS)

    Live, Ludovic S.; Breault-Turcot, Julien; Bolduc, Olivier; Masson, Jean-Francois

    2011-08-01

    The plasmonic properties of metallic nanoparticles and macroscopic Au film have been thoroughly investigated for the development of biosensors based on surface plasmon resonance (SPR). Nanoparticle based localized surface plasmon resonance (LSPR) is a technique extremely sensitive to molecular adsorbate, whilst conventional SPR based on the Kretschmann configuration (macroscopic smooth Au film) is especially sensitive to bulk refractive index. SPR currently provides the best RI resolution, a measure typically used for comparison of the potential of plasmonic sensor. A technique that could combine high bulk refractive index resolution and high sensitivity to molecular adsorbate would increase the scope of SPR-based technique by providing lower detection limits. A potential solution may exploit micro-structured Au films. However, the plasmonic properties of micropatterned metallic films are still relatively unknown. We have undertaken the study of the plasmonic properties from Au film with features on the order of 1 to 3 μm. Microtriangle and microhole arrays were fabricated by modified nanosphere lithography, consisting of a polymer microsphere mask deposited in a close-packed hexagonal monolayer, etched by oxygen plasma. Etch time controls the diameter of the microhole and the initial microsphere diameter sets the periodicity. Investigation of the SPR properties in the Kretschmann configuration was undertaken using a SPR with a dove prism and a multi-wavelength scanning angle SPR. The sensitivity of SPR with microhole arrays exhibits an improvement by a factor of 3 in comparison to SPR using a smooth Au film. This is accomplished by tuning the angle to near 73 degrees (with a BK7 glass prism). Moreover, the sensitivity to the immobilization of an antibody was improved by at least a factor of 4 as demonstrated with the kinetics of immobilization for IgY, without employing secondary amplification techniques. No modification to the instrumentation is required and

  20. Preparation and characterization of Au nanoparticles capped with mercaptocarboranyl clusters.

    PubMed

    Cioran, Ana M; Teixidor, Francesc; Krpetić, Željka; Brust, Mathias; Viñas, Clara

    2014-04-01

    The preparation of 3-4 nm and 10 nm gold nanoparticles capped with neutral carborane-based mercaptocarboranes, via two different preparative routes, is reported. The resulting boron-enriched nanomaterials exhibit complete dispersibility in water, opening the way for the use of these monolayer protected clusters (MPCs) in medical applications, such as boron neutron capture therapy (BNCT). These newly prepared MPCs have been characterized by FTIR, (1)H and (11)B NMR spectroscopy, UV-visible, centrifugal particle sizing (CPS), and, in some cases, inductively coupled plasma atomic emission spectrometry (ICP-AES). Water dispersibility exhibited by these MPCs allowed the study of the cellular uptake by HeLa cells.

  1. Determination of Rigidity of Protein Bound Au144 Clusters by Electron Cryomicroscopy

    PubMed Central

    Sexton, Jonathan Z.; Ackerson, Christopher J.

    2010-01-01

    A method for estimating the positional displacement of protein bound gold nanoparticles is presented and used to estimate the rigidity of linkage of Au144 nanoparticles bound to a tetrameric model protein. We observe a distribution of displacement values where most Au144 clusters are immobilized to within 3Å relative to the protein center of mass. The shape of the distribution suggests two physical processes of thermal motion and protein deformation. The application of this and similar rigid gold nanoparticle/protein conjugates in high resolution single particle electron cryo-microscopy is discussed. PMID:21116473

  2. Geometrical structure, stability and electronic properties of AunHg(1 ≤ n ≤ 12) clusters

    NASA Astrophysics Data System (ADS)

    Wan, Wei; Kuang, Xiangjun

    2016-08-01

    The geometrical structures, relative stabilities, electronic properties and chemical hardness of AunHg( n=1-12) clusters are systematically investigated using the density functional theory with relativistic all-electron methods. The optimized low-lying energy geometries exhibit two-dimensional and three-dimensional structures. Furthermore, all the lowest-energy structures of AunHg( n=1-12) clusters favor planar geometries with slight distortion, in which the dopant Hg atom prefers to occupy a peripheral site with a lower coordination. The geometrical, electronic and chemical stabilities of the AunHg cluster with even number of valence electrons are higher than those of the neighboring AunHg cluster with odd number of valence electrons. Besides, 5 d valence electrons of impurity Hg atom in the AunHg cluster hardly join in the orbital interactions compared with 5 d valence electrons of corresponding Au atom in Aun+1 cluster. Au-Hg bonds in AunHg clusters are weaker and have more obviously ionic-like characteristics than the corresponding Au-Au bonds in Aun+1 clusters.

  3. Electrodynamic properties of fractal clusters

    NASA Astrophysics Data System (ADS)

    Maksimenko, V. V.; Zagaynov, V. A.; Agranovski, I. E.

    2014-07-01

    An influence of interference on a character of light interaction both with individual fractal cluster (FC) consisting of nanoparticles and with agglomerates of such clusters is investigated. Using methods of the multiple scattering theory, effective dielectric permeability of a micron-size FC composed of non-absorbing nanoparticles is calculated. The cluster could be characterized by a set of effective dielectric permeabilities. Their number coincides with the number of particles, where space arrangement in the cluster is correlated. If the fractal dimension is less than some critical value and frequency corresponds to the frequency of the visible spectrum, then the absolute value of effective dielectric permeability becomes very large. This results in strong renormalization (decrease) of the incident radiation wavelength inside the cluster. The renormalized photons are cycled or trapped inside the system of multi-scaled cavities inside the cluster. A lifetime of a photon localized inside an agglomerate of FCs is a macroscopic value allowing to observe the stimulated emission of the localized light. The latter opens up a possibility for creation of lasers without inverse population of energy levels. Moreover, this allows to reconsider problems of optical cloaking of macroscopic objects. One more feature of fractal structures is a possibility of unimpeded propagation of light when any resistance associated with scattering disappears.

  4. Photometric Properties of Galaxies in Poor Clusters

    NASA Astrophysics Data System (ADS)

    Sharma, M.; Prabhu, T.

    We study several statistical properties of galaxies in four poor clusters of galaxies using optical photometry. We select these poor clusters as luminous, extended X-ray sources identified with poor galaxy systems in the EMSS catalogue of clusters of galaxies. The clusters are at moderate redshifts (0.08Cluster. The fraction of blue galaxies is similar to those of low-redshift richness 0 clusters and higher than those of richer clusters at similar redshifts. The luminosity functions (LFs) of the individual clusters are not significantly different from each other. Using these, we construct composite LFs in B, V , and R bands (to MV=-18). The faint-end of these LFs are flat, like the V-band LF of other (e.g., MKW/AWM) poor clusters, but steeper than the field LF in the R-band. In terms of the statistical properties of their member galaxies, poor clusters appear to be lower-mass extensions of their rich counterparts.

  5. Matrix-assisted laser ablation production of gold cluster ions from Au-coated photonic crystals.

    PubMed

    Li, Jincheng; Liu, Jian'an; Chen, Yi

    2012-05-01

    A new strategy was explored to generate pure gold cluster ions, Au(n)(+/-), from gold films deposited on solid substrates via a matrix-assisted laser ablation technique. The gold films deposited on SiO(2)-particle-assembled photonic crystals were demonstrated to be the most ideal compared with the films deposited on various glass slides. Dropped with a matrix of 2-(4-hydroxyphenylazo) benzoic acid and bombarded by nitrogen pulse laser (355 nm), they could release a series of Au(n)(+) with n more than 110 or Au(n)(-) with n more than 60 according to the data obtained by inline time-of-flight mass spectrometry. The gold-deposited photonic crystal substrates could be stored at room temperature for at least 6 months. The method is hence steady and convenient in use. PMID:22576875

  6. Dependence of cluster ranges on target cohesive energy: Molecular-dynamics study of energetic Au 402 cluster impacts

    NASA Astrophysics Data System (ADS)

    Anders, Christian; Urbassek, Herbert M.

    2008-01-01

    It has long been known that the stopping and ranges of atoms and clusters depends on the projectile-target atom mass ratio. Recently, Carroll et al. [S.J. Carroll, P.D. Nellist, R.E. Palmer, S. Hobday, R. Smith, Phys. Rev. Lett. 84 (2000) 2654] proposed that the stopping of clusters also depends on the cohesive energy of the target. We investigate this dependence using a series of molecular-dynamics simulations, in which we systematically change the target cohesive energy, while keeping all other parameters fixed. We focus on the specific case of Au 402 cluster impact on van-der-Waals bonded targets. As target, we employ Lennard-Jones materials based on the parameters of Ar, but for which we vary the cohesive energy artificially up to a factor of 20. We show that for small impact energies, E0 ≲ 100 eV/atom, the range D depends on the target cohesive energy U, D ∝ U- β. The exponent β increases with decreasing projectile energy and assumes values up to β = 0.25 for E0 = 10 eV/atom. For higher impact energies, the cluster range becomes independent of the target cohesive energy. These results have their origin in the so-called 'clearing-the way' effect of the heavy Au 402 cluster; this effect is strongly reduced for E0 ≳ 100 eV/atom when projectile fragmentation sets in, and the fragments are stopped independently of each other. These results are relevant for studies of cluster stopping and ranges in soft matter.

  7. Photometric Properties of Poor Cluster Galaxies

    NASA Astrophysics Data System (ADS)

    Sharma, M.; Prabhu, T. P.

    2002-12-01

    We study several statistical properties of galaxies in four poor clusters of galaxies using multi-color optical photometry obtained at the Vainu Bappu Telescope, India. The clusters, selected from the EMSS Catalog, are at moderate redshifts (0.08 < z < 0.25), of equivalent Abell richness R=0, and appear to be dynamically young. The early-type galaxy populations are clearly evolved, as traced by the tightness of the color-magnitude relations and the accordance of the latter with those of the Virgo cluster. The blue galaxy fractions are similar to those of R=0 clusters and higher than those of richer clusters at similar redshifts. The composite luminosity functions (LFs) in B, V, and R bands are flat at the faint end, similar to the V-band LF derived by Yamagata & Maehara for other (MKW/AWM) poor clusters but steeper than the R-band field LF derived by Lin et al. In terms of the statistical properties of their member galaxies, poor clusters appear to be lower-mass extensions of their rich counterparts. The brightest galaxies of three of these poor clusters appear to be luminous ellipticals with no incontrovertible signatures of a halo. It is likely that they were formed from multiple mergers early in the history of the clusters.

  8. Electronic and magnetothermal properties of ferromagnetic clusters

    NASA Astrophysics Data System (ADS)

    Mahendran, Manickam

    2005-06-01

    The electronic structures and the magnetothermal properties of nickel clusters have been investigated. Their effective magnetic moments and specific heat capacities have been calculated assuming that the clusters undergo superparamagnetic relaxation. The average magnetic moments are computed adopting Friedel's model of ferromagnetic clusters. The surface effect and the cluster size effect on the thermodynamic properties of these clusters have been analysed based on the mean field theory approximation. The specific heat capacity of Ni clusters for N=300, where N is the number of atoms in the cluster, shows the peak value at T=550 K and exhibits a steady increase with N. The effective potentials and energy eigen values of the clusters as a function of the number of atoms and radius of the cluster have also been calculated self-consistently using the local density approximation (LDA) of the density functional theory (DFT); this has been performed within the framework of the spherical jellium background model (SJBM). The results of this study have been compared with the Stern-Gerlach experimental data and other theoretical results already reported in literature

  9. Approximate treatment of semicore states in GW calculations with application to Au clusters

    SciTech Connect

    Xian, Jiawei; Baroni, Stefano; Umari, P.

    2014-03-28

    We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G{sub 0}W{sub 0} level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore states are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au{sub 20} and Au{sub 32}, that would be otherwise very difficult to deal with.

  10. Detection of Hg2+ based on the selective inhibition of peroxidase mimetic activity of BSA-Au clusters.

    PubMed

    Zhu, Rui; Zhou, Yan; Wang, Xi-Liang; Liang, Li-Ping; Long, Yi-Juan; Wang, Qin-Long; Zhang, Hai-Jie; Huang, Xiao-Xiao; Zheng, Hu-Zhi

    2013-12-15

    It was found that Hg(2+) can inhibit the peroxidase mimetic activity of bovine serum albumin (BSA) protected Au clusters (BSA-Au) due to the specific interaction between Hg(2+) and Au(+) existed onto the surface of BSA-Au clusters. By coupling with 3, 3', 5, 5'-tetramethylbenzidine (TMB)-H2O2 chromogenic reaction, a novel method for Hg(2+) detection was developed based on the inhibiting effect of Hg(2+) on BSA-Au clusters peroxidase-like activity. This method exhibited high selectivity and sensitivity. As low as 3 nM (0.6 ppb, 3σ) Hg(2+) could be detected with a linear range from 10 nM (2 ppb) to 10 µM (2 ppm) and this method was successfully applied for the determination of total mercury content in skin lightening products.

  11. The electronic structure of Au25 clusters: between discrete and continuous

    NASA Astrophysics Data System (ADS)

    Katsiev, Khabiboulakh; Lozova, Nataliya; Wang, Lu; Sai Krishna, Katla; Li, Ruipeng; Mei, Wai-Ning; Skrabalak, Sara E.; Kumar, Challa S. S. R.; Losovyj, Yaroslav

    2016-08-01

    Here, an approach based on synchrotron resonant photoemission is employed to explore the transition between quantization and hybridization of the electronic structure in atomically precise ligand-stabilized nanoparticles. While the presence of ligands maintains quantization in Au25 clusters, their removal renders increased hybridization of the electronic states in the vicinity of the Fermi level. These observations are supported by DFT studies.Here, an approach based on synchrotron resonant photoemission is employed to explore the transition between quantization and hybridization of the electronic structure in atomically precise ligand-stabilized nanoparticles. While the presence of ligands maintains quantization in Au25 clusters, their removal renders increased hybridization of the electronic states in the vicinity of the Fermi level. These observations are supported by DFT studies. Electronic supplementary information (ESI) available: Experimental details including chemicals, sample preparation, and characterization methods. Computation techniques, SV-AUC, GIWAXS, XPS, UPS, MALDI-TOF, ESI data of Au25 clusters. See DOI: 10.1039/c6nr02374f

  12. Structures and Stabilities of the Metal Doped Gold Nano-Clusters: M@Au10 (M = W, Mo, Ru, Co)

    PubMed Central

    Hossain, Delwar; Pittman, Charles U.; Gwaltney, Steven R.

    2014-01-01

    The structures and stabilities of a series of endohedral gold clusters containing ten gold atoms M@Au10 (M = W, Mo, Ru, Co) have been determined using density functional theory. The gradient-corrected functional BP86, the Tao-Perdew-Staroverov-Scuseria TPSS meta-GGA functional, and the hybrid density functionals B3LYP and PBE1PBE were employed to calculate the structures, binding energies, adiabatic ionization potentials, and adiabatic electron affinities for these clusters. The LanL2DZ effective core potentials and the corresponding valence basis sets were employed. The M@Au10 (M = W, Mo, Ru, Co) clusters have higher binding energies than an empty Au10 cluster. In addition, the large HOMO–LUMO gaps suggest that the M@Au10 (M = W, Mo, Ru, Co) clusters are all likely to be stable chemically. The ionization potentials and electron affinities for these clusters are very high, and the W@Au10 and Mo@Au10 clusters have electron affinities similar to the super-halogen Al13. PMID:24611036

  13. Structures and Stabilities of the Metal Doped Gold Nano-Clusters: M@Au10 (M = W, Mo, Ru, Co).

    PubMed

    Hossain, Delwar; Pittman, Charles U; Gwaltney, Steven R

    2014-01-01

    The structures and stabilities of a series of endohedral gold clusters containing ten gold atoms M@Au10 (M = W, Mo, Ru, Co) have been determined using density functional theory. The gradient-corrected functional BP86, the Tao-Perdew-Staroverov-Scuseria TPSS meta-GGA functional, and the hybrid density functionals B3LYP and PBE1PBE were employed to calculate the structures, binding energies, adiabatic ionization potentials, and adiabatic electron affinities for these clusters. The LanL2DZ effective core potentials and the corresponding valence basis sets were employed. The M@Au10 (M = W, Mo, Ru, Co) clusters have higher binding energies than an empty Au10 cluster. In addition, the large HOMO-LUMO gaps suggest that the M@Au10 (M = W, Mo, Ru, Co) clusters are all likely to be stable chemically. The ionization potentials and electron affinities for these clusters are very high, and the W@Au10 and Mo@Au10 clusters have electron affinities similar to the super-halogen Al13. PMID:24611036

  14. Revealing the properties of Mn2Au for antiferromagnetic spintronics.

    PubMed

    Barthem, V M T S; Colin, C V; Mayaffre, H; Julien, M-H; Givord, D

    2013-01-01

    The continuous reduction in size of spintronic devices requires the development of structures, which are insensitive to parasitic external magnetic fields, while preserving the magnetoresistive signals of existing systems based on giant or tunnel magnetoresistance. This could be obtained in tunnel anisotropic magnetoresistance structures incorporating an antiferromagnetic, instead of a ferromagnetic, material. To turn this promising concept into real devices, new magnetic materials with large spin-orbit effects must be identified. Here we demonstrate that Mn2Au is not a Pauli paramagnet as hitherto believed but an antiferromagnet with Mn moments of ~4 μB. The particularly large strength of the exchange interactions leads to an extrapolated Néel temperature well above 1,000 K, so that ground-state magnetic properties are essentially preserved up to room temperature and above. Combined with the existence of a significant in-plane anisotropy, this makes Mn2Au the most promising material for antiferromagnetic spintronics identified so far.

  15. Structure and Stability of GeAu{sub n}, n = 1-10 clusters: A Density Functional Study

    SciTech Connect

    Priyanka,; Dharamvir, Keya; Sharma, Hitesh

    2011-12-12

    The structures of Germanium doped gold clusters GeAu{sub n} (n = 1-10) have been investigated using ab initio calculations based on density functional theory (DFT). We have obtained ground state geometries of GeAu{sub n} clusters and have it compared with Silicon doped gold clusters and pure gold clusters. The ground state geometries of the GeAu{sub n} clusters show patterns similar to silicon doped gold clusters except for n = 5, 6 and 9. The introduction of germanium atom increases the binding energy of gold clusters. The binding energy per atom of germanium doped cluster is smaller than the corresponding silicon doped gold cluster. The HUMO-LOMO gap for Au{sub n}Ge clusters have been found to vary between 0.46 eV-2.09 eV. The mullikan charge analysis indicates that charge of order of 0.1e always transfers from germanium atom to gold atom.

  16. Isolation of atomically precise mixed ligand shell PdAu24 clusters

    NASA Astrophysics Data System (ADS)

    Sels, Annelies; Barrabés, Noelia; Knoppe, Stefan; Bürgi, Thomas

    2016-05-01

    Exposure of PdAu24(2-PET)18 (2-PET: 2-phenylethylthiolate) to BINAS (1,1-binaphthyl-2,2-dithiol) leads to species of composition PdAu24(2-PET)18-2x(BINAS)x due to ligand exchange reactions. The BINAS adsorbs in a specific mode that bridges the apex and one core site of two adjacent S(R)-Au-S(R)-Au-S(R) units. Species with different compositions of the ligand shell can be separated by HPLC. Furthermore, site isomers can be separated. For the cluster with exactly one BINAS in its ligand shell only one isomer is expected due to the symmetry of the cluster, which is confirmed by High-Performance Liquid Chromatography (HPLC). Addition of a second BINAS to the ligand shell leads to several isomers. In total six distinguishable isomers are possible for PdAu24(2-PET)14(BINAS)2 including two pairs of enantiomers concerning the adsorption pattern. At least four distinctive isomers are separated by HPLC. Calculations indicate that one of the six possibilities is energetically disfavoured. Interestingly, diastereomers, which have an enantiomeric relationship concerning the adsorption pattern of chiral BINAS, have significantly different stabilities. The relative intensity of the observed peaks in the HPLC does not reflect the statistical weight of the different isomers. This shows, as supported by the calculations, that the first adsorbed BINAS molecule influences the adsorption of the second incoming BINAS ligand. In addition, experiments with the corresponding Pt doped gold cluster reveal qualitatively the same behaviour, however with slightly different relative abundances of the corresponding isomers. This finding points towards the influence of electronic effects on the isomer distribution. Even for clusters containing more than two BINAS ligands a limited number of isomers were found, which is in contrast to the corresponding situation for monothiols, where the number of possible isomers is much larger.Exposure of PdAu24(2-PET)18 (2-PET: 2-phenylethylthiolate) to BINAS (1

  17. Isolation of atomically precise mixed ligand shell PdAu24 clusters

    NASA Astrophysics Data System (ADS)

    Sels, Annelies; Barrabés, Noelia; Knoppe, Stefan; Bürgi, Thomas

    2016-05-01

    Exposure of PdAu24(2-PET)18 (2-PET: 2-phenylethylthiolate) to BINAS (1,1-binaphthyl-2,2-dithiol) leads to species of composition PdAu24(2-PET)18-2x(BINAS)x due to ligand exchange reactions. The BINAS adsorbs in a specific mode that bridges the apex and one core site of two adjacent S(R)-Au-S(R)-Au-S(R) units. Species with different compositions of the ligand shell can be separated by HPLC. Furthermore, site isomers can be separated. For the cluster with exactly one BINAS in its ligand shell only one isomer is expected due to the symmetry of the cluster, which is confirmed by High-Performance Liquid Chromatography (HPLC). Addition of a second BINAS to the ligand shell leads to several isomers. In total six distinguishable isomers are possible for PdAu24(2-PET)14(BINAS)2 including two pairs of enantiomers concerning the adsorption pattern. At least four distinctive isomers are separated by HPLC. Calculations indicate that one of the six possibilities is energetically disfavoured. Interestingly, diastereomers, which have an enantiomeric relationship concerning the adsorption pattern of chiral BINAS, have significantly different stabilities. The relative intensity of the observed peaks in the HPLC does not reflect the statistical weight of the different isomers. This shows, as supported by the calculations, that the first adsorbed BINAS molecule influences the adsorption of the second incoming BINAS ligand. In addition, experiments with the corresponding Pt doped gold cluster reveal qualitatively the same behaviour, however with slightly different relative abundances of the corresponding isomers. This finding points towards the influence of electronic effects on the isomer distribution. Even for clusters containing more than two BINAS ligands a limited number of isomers were found, which is in contrast to the corresponding situation for monothiols, where the number of possible isomers is much larger.Exposure of PdAu24(2-PET)18 (2-PET: 2-phenylethylthiolate) to BINAS (1

  18. Synthesis and optical property characterization of elongated AuPt and Pt@Au metal nanoframes

    NASA Astrophysics Data System (ADS)

    Lee, Sangji; Jang, Hee-Jeong; Jang, Ho Young; Hong, Soonchang; Moh, Sang Hyun; Park, Sungho

    2016-02-01

    We report a facile method to synthesize elongated nanoframes consisting of Pt and Au in solution. Pentagonal Au nanorods served as templates and successfully led to an elongated AuPt nanoframe after etching the core Au. Subsequently, the coating of Au around Pt ridges resulted in Pt@Au metal nanoframes. The resulting elongated nanostructure exhibited 5 well-defined ridges continuously connected along the long axis. During the shape evolution from pure Au nanorods to elongated Pt@Au metal nanoframes, their corresponding localized surface plasmon resonance bands were monitored. Especially, unique surface plasmon features were observed for elongated Pt@Au nanoframes where the short-axis oscillation of surface free electrons is strongly coupled but the long-axis oscillation is not coupled among the ridges.We report a facile method to synthesize elongated nanoframes consisting of Pt and Au in solution. Pentagonal Au nanorods served as templates and successfully led to an elongated AuPt nanoframe after etching the core Au. Subsequently, the coating of Au around Pt ridges resulted in Pt@Au metal nanoframes. The resulting elongated nanostructure exhibited 5 well-defined ridges continuously connected along the long axis. During the shape evolution from pure Au nanorods to elongated Pt@Au metal nanoframes, their corresponding localized surface plasmon resonance bands were monitored. Especially, unique surface plasmon features were observed for elongated Pt@Au nanoframes where the short-axis oscillation of surface free electrons is strongly coupled but the long-axis oscillation is not coupled among the ridges. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr08200e

  19. Photoelectron spectroscopy of boron-gold alloy clusters and boron boronyl clusters: B3Au(n)(-) and B3(BO)n(-) (n = 1, 2).

    PubMed

    Chen, Qiang; Bai, Hui; Zhai, Hua-Jin; Li, Si-Dian; Wang, Lai-Sheng

    2013-07-28

    Photoelectron spectroscopy and density-functional theory are combined to study the structures and chemical bonding in boron-gold alloy clusters and boron boronyl clusters: B3Au(n)(-) and B3(BO)n(-) (n = 1, 2). Vibrationally resolved photoelectron spectra are obtained for all four species and the B-Au and B-BO clusters exhibit similar spectral patterns, with the latter species having higher electron binding energies. The electron affinities of B3Au, B3Au2, B3(BO), and B3(BO)2 are determined to be 2.29 ± 0.02, 3.17 ± 0.03, 2.71 ± 0.02, and 4.44 ± 0.02 eV, respectively. The anion and neutral clusters turn out to be isostructural and isovalent to the B3H(n)(-)∕B3H(n) (n = 1, 2) species, which are similar in bonding owing to the fact that Au, BO, and H are monovalent σ ligands. All B3Au(n)(-) and B3(BO)n(-) (n = 1, 2) clusters are aromatic with 2π electrons. The current results provide new examples for the Au∕H and BO∕H isolobal analogy and enrich the chemistry of boronyl and gold. PMID:23901981

  20. Quantum Monte Carlo methods and lithium cluster properties. [Atomic clusters

    SciTech Connect

    Owen, R.K.

    1990-12-01

    Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) (0.1981), 0.1895(9) (0.1874(4)), 0.1530(34) (0.1599(73)), 0.1664(37) (0.1724(110)), 0.1613(43) (0.1675(110)) Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) (0.0203(12)), 0.0188(10) (0.0220(21)), 0.0247(8) (0.0310(12)), 0.0253(8) (0.0351(8)) Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.

  1. Properties and Formation of Star Clusters

    NASA Astrophysics Data System (ADS)

    Sharina, M. E.

    2016-03-01

    Many key problems in astrophysics involve research on the properties of star clusters, for example: stellar evolution and nucleosynthesis, the history of star formation in galaxies, formation dynamics of galaxies and their subsystems, the calibration of the fundamental distance scale in the universe, and the luminosity functions of stars and star clusters. This review is intended to familiarize the reader with modern observational and theoretical data on the formation and evolution of star clusters in our galaxy and others. Unsolved problems in this area are formulated and research on ways to solve them is discussed. In particular, some of the most important current observational and theoretical problems include: (1) a more complete explanation of the physical processes in molecular clouds leading to the formation and evolution of massive star clusters; (2) observation of these objects in different stages of evolution, including protoclusters, at wavelengths where interstellar absorption is minimal; and, (3) comparison of the properties of massive star clusters in different galaxies and of galaxies during the most active star formation phase at different red shifts. The main goal in solving these problems is to explain the variations in the abundance of chemical elements and in the multiple populations of stars in clusters discovered at the end of the twentieth century.

  2. Effects of stretching and compression on conducting properties of an Au-alkanedithiol-Au molecular junction

    NASA Astrophysics Data System (ADS)

    Xie, Fang; Zhang, Xiao-Jiao; Yu, Ji-Hai; Xu, Hua; Chu, Yu-Fang; Fan, Zhi-Qiang

    2016-03-01

    We have studied the effects of stretching and compression on the electronic properties of 7-alkanedithiol covalently linked to two Au electrodes. Results show a progressive increase in conductivity upon molecule compression and decrease with molecule stretching. The notable conductance increase at high compression is attributed to a significant modification of HOMO and LUMO orbitals of the junction, which enhances electron delocalization and promotes tunneling across the junction. More important, the current switching ratios between the various stages of compressed/extended geometries almost maintain the constant values on the bias region from 0 V to 2 V. In other word, the mechanically-induced conductance enhancement and weakening are stable within a large bias voltage range.

  3. Electronic and vibrational signatures of the Au102(p-MBA)44 cluster.

    PubMed

    Hulkko, Eero; Lopez-Acevedo, Olga; Koivisto, Jaakko; Levi-Kalisman, Yael; Kornberg, Roger D; Pettersson, Mika; Häkkinen, Hannu

    2011-03-23

    Optical absorption of a gold nanocluster of 102 Au atoms protected by 44 para-mercaptobenzoic acid (p-MBA) ligands is measured in the range of 0.05-6.2 eV (mid-IR to UV) by a combination of several techniques for purified samples in solid and solution phases. The results are compared to calculations for a model cluster Au(102)(SMe)(44) based on the time-dependent density functional theory in the linear-response regime and using the known structure of Au(102)(p-MBA)(44). The measured and calculated molar absorption coefficients in the NIR-vis region are comparable, within a factor of 2, in the absolute scale. Several characteristic features are observed in the absorption in the range of 1.5-3.5 eV. The onset of the electronic transitions in the mid-IR region is experimentally observed at 0.45 ± 0.05 eV which compares well with the lowest calculated transition at 0.55 eV. Vibrations in the ligand layer give rise to fingerprint IR features below the onset of low-energy metal-to-metal electronic transitions. Partial exchange of the p-MBA ligand to glutathione does not affect the onset of the electronic transitions, which indicates that the metal core of the cluster is not affected by the ligand exchange. The full spectroscopic characterization of the Au(102)(p-MBA)(44) reported here for the first time gives benchmarks for further studies of manipulation and functionalization of this nanocluster to various applications.

  4. Au microstructure and the functional properties of Ni/Au finishes on ceramic IC packages

    SciTech Connect

    Winters, E.D.; Baxter, W.K.; Braski, D.N.; Watkins, T.R.

    1995-12-31

    Ni/Au plated finishes used on thick-film metallized multilayer ceramic packages for integrated circuits must meet functional requirements such as bondability, sealability, and solderability. Their ability to do so is dependent, among other things, on the ability of the Au deposit to inhibit the grain boundary diffusion and subsequent surface oxidation of Ni. In this study, the relation between functional performance, Ni diffusionr ate, and Au microstructure was examined. Extent of Ni diffusion during heating was determined by Auger electron spectroscopy for several electrolytic and electroless Ni/Au finishing processes. Results were correlated with differences in Au microstructures determined by SEM, atomic force microscopy, and XRD.

  5. Effect of Au Content on Thermal Stability and Mechanical Properties of Au-Cu-Ag-Si Bulk Metallic Glasses

    NASA Astrophysics Data System (ADS)

    Guo, H.; Zhang, W.; Chen, M. W.; Saotome, Y.; Fukuhara, M.; Inoue, A.

    2011-06-01

    The thermal stability, glass-forming ability (GFA), and mechanical and electrical properties of Au-based Au x Si17Cu75.5- x Ag7.5 ( x = 40 to 75.5 at. pct) metallic glasses were investigated. The glass transition temperature ( T g ) and crystallization temperature ( T x ) decreased with increasing Au content. The ultralow T g values below 373 K (100 °C) were obtained for alloys with x = 55 to 75.5. The alloys with x = 45 to 70 exhibited a high stabilization of supercooled liquid and a high GFA, and the supercooled liquid region and critical sample diameter for glass formation were in the range of 31 K to 50 K and 2 to 5 mm, respectively. The compressive fracture strength ( σ c,f ), Young's modulus ( E), and Vicker's hardness ( H v ) of the bulk metallic glasses (BMGs) decreased with increasing Au content. A linear correlation between Au concentration and the characteristic temperature, i.e., T g and T x , and mechanical properties, i.e., σ c,f , E, and H v , as well as electrical resistivity can be found in the BMGs, which will be helpful for the composition design of the desirable Au-based BMGs with tunable physical properties.

  6. Quantum chemical study of the interaction of elemental Hg with small neutral, anionic and cationic Au{sub n} (n = 1–6) clusters

    SciTech Connect

    Siddiqui, Shamoon Ahmad; Bouarissa, Nadir; Rasheed, Tabish; Al-Assiri, M.S.

    2013-03-15

    Graphical abstract: Binding energies as a function of cluster size for Au{sub n}Hg, Au{sub n}Hg{sup +} and Au{sub n}Hg{sup −} complexes. Highlights: ► Hg adsorption of neutral and charged Au{sub 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{sub 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{sub n} (n = 1–6) clusters are thermodynamically favorable. The binding energies of Hg on the cationic Au{sub 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{sub n} clusters is directly proportional to the charge transfer, i.e. greater is the charge transfer, higher is the binding energy.

  7. Systematic Study on the Self-Assembled Hexagonal Au Voids, Nano-Clusters and Nanoparticles on GaN (0001).

    PubMed

    Pandey, Puran; Sui, Mao; Li, Ming-Yu; Zhang, Quanzhen; Kim, Eun-Soo; Lee, Jihoon

    2015-01-01

    Au nano-clusters and nanoparticles (NPs) have been widely utilized in various electronic, optoelectronic, and bio-medical applications due to their great potentials. The size, density and configuration of Au NPs play a vital role in the performance of these devices. In this paper, we present a systematic study on the self-assembled hexagonal Au voids, nano-clusters and NPs fabricated on GaN (0001) by the variation of annealing temperature and deposition amount. At relatively low annealing temperatures between 400 and 600°C, the fabrication of hexagonal shaped Au voids and Au nano-clusters are observed and discussed based on the diffusion limited aggregation model. The size and density of voids and nano-clusters can systematically be controlled. The self-assembled Au NPs are fabricated at comparatively high temperatures from 650 to 800°C based on the Volmer-Weber growth model and also the size and density can be tuned accordingly. The results are symmetrically analyzed and discussed in conjunction with the diffusion theory and thermodynamics by utilizing AFM and SEM images, EDS maps and spectra, FFT power spectra, cross-sectional line-profiles and size and density plots. PMID:26285135

  8. Systematic Study on the Self-Assembled Hexagonal Au Voids, Nano-Clusters and Nanoparticles on GaN (0001)

    PubMed Central

    Pandey, Puran; Sui, Mao; Li, Ming-Yu; Zhang, Quanzhen; Kim, Eun-Soo; Lee, Jihoon

    2015-01-01

    Au nano-clusters and nanoparticles (NPs) have been widely utilized in various electronic, optoelectronic, and bio-medical applications due to their great potentials. The size, density and configuration of Au NPs play a vital role in the performance of these devices. In this paper, we present a systematic study on the self-assembled hexagonal Au voids, nano-clusters and NPs fabricated on GaN (0001) by the variation of annealing temperature and deposition amount. At relatively low annealing temperatures between 400 and 600°C, the fabrication of hexagonal shaped Au voids and Au nano-clusters are observed and discussed based on the diffusion limited aggregation model. The size and density of voids and nano-clusters can systematically be controlled. The self-assembled Au NPs are fabricated at comparatively high temperatures from 650 to 800°C based on the Volmer-Weber growth model and also the size and density can be tuned accordingly. The results are symmetrically analyzed and discussed in conjunction with the diffusion theory and thermodynamics by utilizing AFM and SEM images, EDS maps and spectra, FFT power spectra, cross-sectional line-profiles and size and density plots. PMID:26285135

  9. Au and Ag/Au double-shells hollow nanoparticles with improved near infrared surface plasmon and photoluminescence properties.

    PubMed

    Ghosh Chaudhuri, Rajib; Paria, Santanu

    2016-01-01

    Metallic hollow nanoparticles have been continuously drawing researcher's attention because of their excellent improved performance compare to the spherical particles in catalysis, photonics, information storage, surface-enhanced Raman scattering, and sensors applications. In this article we demonstrate a novel route for the synthesis of single and double-shells Au and Ag/Au bimetallic hollow nanoparticles using elemental sulfur as a sacrificial core. We also investigate the optical properties of these new hollow particles and compare with that of pure spherical nanoparticles. The surface plasmon resonance spectra of solid Au, hollow single shell Au, and double shells Ag/Au nanoparticles show that there is gradual shifting of Au peak position towards the higher wavelengths for these three nanoparticles respectively. A similar observation was also found for photoluminescence spectra. In case of double-shells Ag/Au hollow nanoparticles the emission spectrum shifts towards the NIR region with significant higher intensity, which is beneficial for in vivo biomedical applications of these particles.

  10. Visible photoluminescence from nearly monodispersed Au 12 clusters protected by meso-2,3-dimercaptosuccinic acid

    NASA Astrophysics Data System (ADS)

    Negishi, Yuichi; Tsukuda, Tatsuya

    2004-01-01

    Nearly monodispersed Au 12 clusters protected by monolayers of meso-2,3-dimercaptosuccinic acid (DMSA) exhibited luminescence at 630 nm with a quantum yield of 1 × 10 -6 upon the photoexcitation at 395 nm to the lowest electronic excited state. The visible PL is assigned to phosphorescence originating from a triplet-like excited state based on the large Stokes shift (1.2 eV). The PL quantum yield was enhanced up to ≈0.9%, greater by eight orders of magnitude than that of bulk gold, by thickening the protecting layer and freezing a solvent at 77 K. The emission peak energy is discussed within the context of core-size dependent electronic structures by comparison with those of thiolate-protected gold clusters reported in the literature.

  11. Structural and electronic properties for atomic clusters

    NASA Astrophysics Data System (ADS)

    Sun, Yan

    We have studied the structural and electronic properties for different groups of atomic clusters by doing a global search on the potential energy surface using the Taboo Search in Descriptors Space (TSDS) method and calculating the energies with Kohn-Sham Density Functional Theory (KS-DFT). Our goal was to find the structural and electronic principles for predicting the structure and stability of clusters. For Ben (n = 3--20), we have found that the evolution of geometric and electronic properties with size reflects a change in the nature of the bonding from van der Waals to metallic and then bulk-like. The cluster sizes with extra stability agree well with the predictions of the jellium model. In the 4d series of transition metal (TM) clusters, as the d-type bonding becomes more important, the preferred geometric structure changes from icosahedral (Y, Zr), to distorted compact structures (Nb, Mo), and FCC or simple cubic crystal fragments (Tc, Ru, Rh) due to the localized nature of the d-type orbital. Analysis of relative isomer energies and their electronic density of states suggest that these clusters tend to follow a maximum hardness principle (MHP). For A4B12 clusters (A is divalent, B is monovalent), we found unusually large (on average 1.95 eV) HOMO-LUMO gap values. This shows the extra stability at an electronic closed shell (20 electrons) predicted by the jellium model. The importance of symmetry, closed electronic and ionic shells in stability is shown by the relative stability of homotops of Mg4Ag12 which also provides support for the hypothesis that clusters that satisfy more than one stability criterion ("double magic") should be particularly stable.

  12. Brightest cluster galaxies in the extended GMRT radio halo cluster sample. Radio properties and cluster dynamics

    NASA Astrophysics Data System (ADS)

    Kale, R.; Venturi, T.; Cassano, R.; Giacintucci, S.; Bardelli, S.; Dallacasa, D.; Zucca, E.

    2015-09-01

    Aims: First-ranked galaxies in clusters, usually referred to as brightest cluster galaxies (BCGs), show exceptional properties over the whole electromagnetic spectrum. They are the most massive elliptical galaxies and show the highest probability to be radio loud. Moreover, their special location at the centres of galaxy clusters raises the question of the role of the environment in shaping their radio properties. In the attempt to separate the effect of the galaxy mass and of the environment on their statistical radio properties, we investigate the possible dependence of the occurrence of radio loudness and of the fractional radio luminosity function on the dynamical state of the hosting cluster. Methods: We studied the radio properties of the BCGs in the Extended GMRT Radio Halo Survey (EGRHS), which consists of 65 clusters in the redshift range 0.2-0.4, with X-ray luminosity LX ≥ 5 × 1044 erg s-1, and quantitative information on their dynamical state from high-quality Chandra imaging. We obtained a statistical sample of 59 BCGs, which we divided into two classes, depending on whether the dynamical state of the host cluster was merging (M) or relaxed (R). Results: Of the 59 BCGs, 28 are radio loud and 31 are radio quiet. The radio-loud sources are favourably located in relaxed clusters (71%), while the reverse is true for the radio-quiet BCGs, which are mostly located in merging systems (81%). The fractional radio luminosity function for the BCGs in merging and relaxed clusters is different, and it is considerably higher for BCGs in relaxed clusters, where the total fraction of radio loudness reaches almost 90%, to be compared to the ~30% in merging clusters. For relaxed clusters, we found a positive correlation between the radio power of the BCGs and the strength of the cool core, consistent with previous studies on local samples. Conclusions: Our study suggests that the radio loudness of the BCGs strongly depends on the cluster dynamics; their fraction is

  13. Electronic transport properties of silicon clusters

    NASA Astrophysics Data System (ADS)

    Matsuura, Yukihito

    2016-02-01

    The electronic transport properties of silicon clusters were examined via theoretical calculations using the first-principles method. Additionally, p-type doping and n-type doping were analyzed by calculating conductance and current of boron- and phosphorus-doped silicon clusters. The p-type doping and n-type doping provided a new transmission peak at an energy level around the Fermi level to increase conductance. Furthermore, simultaneous boron and phosphorus doping resulted in noticeable rectifying characteristics, with the current drive in forward bias being three times higher than that in the reverse bias. A p-n junction was achieved even on a molecular scale.

  14. The Radio Properties of Brightest Cluster Galaxies

    NASA Astrophysics Data System (ADS)

    Hogan, M. T.

    2014-09-01

    Energetic feedback from the Active Galactic Nucleus (AGN) of the Brightest Cluster Galaxy (BCG) is required to prevent catastrophic cooling of the intra-cluster medium (ICM) in galaxy clusters. Evidence for this is seen through the inflation of cavities in the ICM by AGN-launched, radio-emitting jets, and understanding this process is an active area of research. Radio observations play an integral role in this, as they trace the active stages of the feedback cycle. Understanding the radio properties of BCGs is therefore paramount for understanding both galaxy clusters and AGN feedback processes globally. Within this thesis, the BCGs in a large (>700) sample of X-ray selected clusters are studied. We observe these BCGs with a wide variety of facilities, building a census of their radio properties across a range of frequencies, timescales and angular resolutions. Radio spectral energy distributions (SEDs) are built for over 200 BCGs, and then decomposed into two components; a core, attributable to ongoing nuclear activity, and a non-core, attributable to historical accretion. Both components are not only more common, but also significantly more powerful in cool-core (CC) clusters than non-cool core (NCC) clusters. However, it is the presence of an active core that shows BCGs in CC clusters are constantly `on' - explaining how they regulate their environments over gigayear timescales. We observe 35 currently active BCGs at high (15-353 GHz) radio frequencies, and monitor their variability. Self-absorbed, active components are found to be common at high frequency. Little variability is seen on < year timescales, although longer term variation of ~10% annually over few-decade timescales is observed. Evidence is presented for a hitherto unseen component in BCG spectra that may be attributable to a naked Advection Dominated Accretion Flow (ADAF). The milli-arcsecond scale radio properties of 59 sources are studied, with a large range of morphologies recovered although no

  15. Towards an understanding of the vibrational spectrum of the neutral Au7 cluster.

    PubMed

    Mancera, Luis A; Benoit, David M

    2013-02-14

    We present a detailed theoretical study of the vibrational spectrum of the neutral Au(7) cluster, aimed at understanding its reported experimental spectrum [P. Gruene et al., Science, 2008, 321, 674]. We study the effect of vibrational anharmonicity, polymorphism, noble gas embedding, and the use of various electronic-structure methods. We use a vibrational configuration-interaction approach (VCI) with a vibrational self-consistent field (VSCF) basis, in order to study the effect of vibrational anharmonicity for the density functional theory (DFT) global minimum energy structure. Our implementation of the VSCF/VCI method is based on the direct calculation of the potential energy surface (PES) using pseudo potential plane-wave DFT. An efficient reduction of the number of mode-mode couplings between vibrational modes (fast-VSCF/VCI) is used to speed up calculations. We show that the rather small anharmonicity does not account for the difference between harmonic and experimental frequencies and consequently for the large global scaling factor, reported by the authors of the experiment. Instead, the use of different electronic structure methods allows for a significant reduction of the scaling factor. We also show that krypton embedding does not significantly change the vibrational frequencies of the Au(7) cluster.

  16. A comparative theoretical study for the methanol dehydrogenation to CO over Pt3 and PtAu2 clusters.

    PubMed

    Zhong, Wenhui; Liu, Yuxia; Zhang, Dongju

    2012-07-01

    The density functional theory (DFT) calculations are carried out to study the mechanism details and the ensemble effect of methanol dehydrogenation over Pt(3) and PtAu(2) clusters, which present the smallest models of pure Pt clusters and bimetallic PtAu clusters. The energy diagrams are drawn out along both the initial O-H and C-H bond scission pathways via the four sequential dehydrogenation processes, respectively, i.e., CH(3)OH → CH(2)OH → CH(2)O → CHO → CO and CH(3)OH → CH(3)O → CH(2)O → CHO → CO, respectively. It is revealed that the reaction kinetics over PtAu(2) is significantly different from that over Pt(3). For the Pt(3)-mediated reaction, the C-H bond scission pathway, where an ensemble composed of two Pt atoms is required to complete methanol dehydrogenation, is energetically more favorable than the O-H bond scission pathway, and the maximum barrier along this pathway is calculated to be 12.99 kcal mol(-1). In contrast, PtAu(2) cluster facilitates the reaction starting from the O-H bond scission, where the Pt atom acts as the active center throughout each elementary step of methanol dehydrogenation, and the initial O-H bond scission with a barrier of 21.42 kcal mol(-1) is the bottom-neck step of methanol decomposition. Importantly, it is shown that the complete dehydrogenation product of methanol, CO, can more easily dissociate from PtAu(2) cluster than from Pt(3) cluster. The calculated results over the model clusters provide assistance to some extent for understanding the improved catalytic activity of bimetal PtAu catalysts toward methanol oxidation in comparison with pure Pt catalysts. PMID:22160734

  17. Tuning optical properties of magic number cluster (SiO2)4O2H4 by substitutional bonding with gold atoms.

    PubMed

    Cai, Xiulong; Zhang, Peng; Ma, Liuxue; Zhang, Wenxian; Ning, Xijing; Zhao, Li; Zhuang, Jun

    2009-04-30

    By bonding gold atoms to the magic number cluster (SiO(2))(4)O(2)H(4), two groups of Au-adsorbed shell-like clusters Au(n)(SiO(2))(4)O(2)H(4-n) (n = 1-4) and Au(n)(SiO(2))(4)O(2) (n = 5-8) were obtained, and their spectral properties were studied. The ground-state structures of these clusters were optimized by density functional theory, and the results show that in despite of the different numbers and types of the adsorbed Au atoms, the cluster core (SiO(2))(4)O(2) of T(d) point-group symmetry keeps almost unchanged. The absorption spectra were obtained by time-dependent density functional theory. From one group to the other, an extension of absorption wavelength from the UV-visible to the NIR region was observed, and in each group the absorption strengths vary linearly with the number of Au atoms. These features indicate their advantages for exploring novel materials with easily controlled tunable optical properties. Furthermore, due to the weak electronic charge transfer between the Au atoms, the clusters containing Au(2) dimers, especially Au(8)(SiO(2))(4)O(2), absorb strongly NIR light at 900 approximately 1200 nm. Such strong absorption suggests potential applications of these shell-like clusters in tumor cells thermal therapy, like the gold-coated silica nanoshells with larger sizes. PMID:19354211

  18. Fundamental Insights into Aqueous Electrochemical Reduction of CO2 on the Ligand-Protected Charged Au25 Clusters

    NASA Astrophysics Data System (ADS)

    Alfonso, Dominic; Kauffman, Douglas; Matranga, Christopher; Materials Fundamental Team

    Recent breakthroughs in electrochemical studies in our group showed aqueous CO2 reduction to CO on atomically precise, inherently charged Au25 clusters occurring at low overpotentials. Using first-principles density functional theory and continuum solvation models, the role of the cluster in the reduction process was examined. Free energies of species that were proposed as intermediates in its mechanism were determined. Contrary to previous assumptions, our results show that the fully ligand protected version of the cluster can be ruled out as an active participant. In particular, COOH species on the intact cluster should not be expected to form unless very high potentials are applied. Instead, the calculations suggest that the reduction process would likely occur on a dethiolated gold site. These findings point to the crucial role of such reaction center on the Au25 clusters in facilitating the CO2 conversion via the formation of low energy COOH intermediates.

  19. Unique Bonding Properties of the Au36(SR)24 Nanocluster with FCC-Like Core.

    PubMed

    Chevrier, Daniel M; Chatt, Amares; Zhang, Peng; Zeng, Chenjie; Jin, Rongchao

    2013-10-01

    The recent discovery on the total structure of Au36(SR)24, which was converted from biicosahedral Au38(SR)24, represents a surprising finding of a face-centered cubic (FCC)-like core structure in small gold-thiolate nanoclusters. Prior to this finding, the FCC feature was only expected for larger (nano)crystalline gold. Herein, we report results on the unique bonding properties of Au36(SR)24 that are associated with its FCC-like core structure. Temperature-dependent X-ray absorption spectroscopy (XAS) measurements at the Au L3-edge, in association with ab initio calculations, show that the local structure and electronic behavior of Au36(SR)24 are of more molecule-like nature, whereas its icosahedral counterparts such as Au38(SR)24 and Au25(SR)18 are more metal-like. Moreover, site-specific S K-edge XAS studies indicate that the bridging motif for Au36(SR)24 has different bonding behavior from the staple motif from Au38(SR)24. Our findings highlight the important role of "pseudo"-Au4 units within the FCC-like Au28 core in interpreting the bonding properties of Au36(SR)24 and suggest that FCC-like structure in gold thiolate nanoclusters should be treated differently from its bulk counterpart.

  20. A homoleptic, all-alkynyl-stabilized highly luminescent Au8Ag8 cluster with a single crystal X-ray structure.

    PubMed

    Zhang, Rui; Zhao, Chongyang; Li, Xiumin; Zhang, Zongyao; Ai, Xicheng; Chen, Hui; Cao, Rui

    2016-08-01

    A homoleptic, all-alkynyl-stabilized [Au8Ag8(ArC[triple bond, length as m-dash]C)16] (1, Ar = 3,5-di-tert-butylphenyl) cluster was synthesized and characterized with a single crystal X-ray structure. Reactions of 3,5-di-tert-butyl-phenylacetylene with Ag(i) and Au(i) gave [Ag(ArC[triple bond, length as m-dash]C)]n and Au(PPh3)(ArC[triple bond, length as m-dash]C), respectively, where both have unusually high solubility in nonpolar organic solvents. In addition to drastically increased solubility, the two bulky tert-butyl substituents on the phenyl ring can confine the metal core to a certain size by preventing infinite aggregation of d(10) metals. This feature makes the isolation of an all-alkynyl-stabilized Au-Ag cluster possible. Complex 1 is intensely luminescent with a very high quantum yield of 0.67 in solution at room temperature. Theoretical studies offered valuable insights into the intriguing photophysical properties, and revealed the significant role of metal-alkynyl bond interactions and enhanced molecular rigidity provided by tert-butyl groups. PMID:27461071

  1. A homoleptic, all-alkynyl-stabilized highly luminescent Au8Ag8 cluster with a single crystal X-ray structure.

    PubMed

    Zhang, Rui; Zhao, Chongyang; Li, Xiumin; Zhang, Zongyao; Ai, Xicheng; Chen, Hui; Cao, Rui

    2016-08-01

    A homoleptic, all-alkynyl-stabilized [Au8Ag8(ArC[triple bond, length as m-dash]C)16] (1, Ar = 3,5-di-tert-butylphenyl) cluster was synthesized and characterized with a single crystal X-ray structure. Reactions of 3,5-di-tert-butyl-phenylacetylene with Ag(i) and Au(i) gave [Ag(ArC[triple bond, length as m-dash]C)]n and Au(PPh3)(ArC[triple bond, length as m-dash]C), respectively, where both have unusually high solubility in nonpolar organic solvents. In addition to drastically increased solubility, the two bulky tert-butyl substituents on the phenyl ring can confine the metal core to a certain size by preventing infinite aggregation of d(10) metals. This feature makes the isolation of an all-alkynyl-stabilized Au-Ag cluster possible. Complex 1 is intensely luminescent with a very high quantum yield of 0.67 in solution at room temperature. Theoretical studies offered valuable insights into the intriguing photophysical properties, and revealed the significant role of metal-alkynyl bond interactions and enhanced molecular rigidity provided by tert-butyl groups.

  2. Manipulating the charge state of Au clusters on rutile TiO2(110) single crystal surfaces through molecular reactions probed by infrared spectroscopy.

    PubMed

    Cao, Yunjun; Hu, Shujun; Yu, Min; Wang, Tingting; Huang, Shiming; Yan, Shishen; Xu, Mingchun

    2016-07-14

    The charge state of Au clusters deposited on rutile TiO2(110) single crystal surfaces was studied by UHV-FTIRS using CO as a probe. The as-deposited Au clusters on oxidized TiO2(110) surfaces are electrically neutral and are identified by the 2105-2112 cm(-1) vibrational frequency of adsorbed CO depending on Au coverage. Annealing Au/TiO2(110) in a moderate O2 atmosphere at 400 K blue shifts the CO vibrational frequency by only 2-3 cm(-1) both on bare TiO2(110) surfaces and on Au clusters. However, NO exposure blue shifts the CO vibrational frequency by 16-26 cm(-1) for CO adsorbed on Au atoms near the interface and by 3-4 cm(-1) for CO adsorbed on top of Au clusters. As the acceptors of the intense charge transfer from Au, the Oa atoms generated through (NO)2→ N2O + Oa reactions on the small fraction of the bare TiO2(110) surface reside around the Au/TiO2(110) interface perimeter, causing the neutral Au(0) to be cationic Au(δ+) states. This is a new approach to manipulate the charge state of Au clusters on oxide surfaces, which may be helpful in regulating the catalytic redox reactions on oxide supported metal systems.

  3. Monodisperse semiconductors nano-clusters and their optoelectronic properties

    SciTech Connect

    Wang, Y.; Herron, N.

    1993-12-31

    This paper will discuss recent progress towards fabricating monodisperse CdS clusters (quantum dots) using controlled cluster fusion technique. The case of a single-size, {approximately}15-{angstrom} CdS cluster will be highlighted. Its spectroscopic, photophysical, and photoconductive properties will be discussed. The interesting effect of cluster size on the photoconductive properties will also be presented.

  4. Far-infrared properties of cluster galaxies

    NASA Technical Reports Server (NTRS)

    Bicay, M. D.; Giovanelli, R.

    1987-01-01

    Far-infrared properties are derived for a sample of over 200 galaxies in seven clusters: A262, Cancer, A1367, A1656 (Coma), A2147, A2151 (Hercules), and Pegasus. The IR-selected sample consists almost entirely of IR normal galaxies, with Log of L(FIR) = 9.79 solar luminosities, Log of L(FIR)/L(B) = 0,79, and Log of S(100 microns)/S(60 microns) = 0.42. None of the sample galaxies has Log of L(FIR) greater than 11.0 solar luminosities, and only one has a FIR-to-blue luminosity ratio greater than 10. No significant differences are found in the FIR properties of HI-deficient and HI-normal cluster galaxies.

  5. A Multivariate Analysis of Galaxy Cluster Properties

    NASA Astrophysics Data System (ADS)

    Ogle, P. M.; Djorgovski, S.

    1993-05-01

    We have assembled from the literature a data base on on 394 clusters of galaxies, with up to 16 parameters per cluster. They include optical and x-ray luminosities, x-ray temperatures, galaxy velocity dispersions, central galaxy and particle densities, optical and x-ray core radii and ellipticities, etc. In addition, derived quantities, such as the mass-to-light ratios and x-ray gas masses are included. Doubtful measurements have been identified, and deleted from the data base. Our goal is to explore the correlations between these parameters, and interpret them in the framework of our understanding of evolution of clusters and large-scale structure, such as the Gott-Rees scaling hierarchy. Among the simple, monovariate correlations we found, the most significant include those between the optical and x-ray luminosities, x-ray temperatures, cluster velocity dispersions, and central galaxy densities, in various mutual combinations. While some of these correlations have been discussed previously in the literature, generally smaller samples of objects have been used. We will also present the results of a multivariate statistical analysis of the data, including a principal component analysis (PCA). Such an approach has not been used previously for studies of cluster properties, even though it is much more powerful and complete than the simple monovariate techniques which are commonly employed. The observed correlations may lead to powerful constraints for theoretical models of formation and evolution of galaxy clusters. P.M.O. was supported by a Caltech graduate fellowship. S.D. acknowledges a partial support from the NASA contract NAS5-31348 and the NSF PYI award AST-9157412.

  6. Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion

    SciTech Connect

    Barabash, Sergey V.; Blum, Volker; Zunger, Alex; Mueller, Stefan

    2006-07-15

    We describe an iterative procedure which yields an accurate cluster expansion for Au-Pd using only a limited number of ab initio formation enthalpies. Our procedure addresses two problems: (a) given the local-density-approximation (LDA) formation energies for a fixed set of structures, it finds the pair and many-body cluster interactions best able to predict the formation energies of new structures, and (b) given such pair and many-body interactions, it augments the LDA set of 'input structures' by identifying additional structures that carry most information not yet included in the 'input'. Neither step can be done by intuitive selection. Using methods including genetic algorithm and statistical analysis to iteratively solve these problems, we build a cluster expansion able to predict the formation enthalpy of an arbitrary fcc lattice configuration with precision comparable to that of ab initio calculations themselves. We also study possible competing non-fcc structures of Au-Pd, using the results of a 'data mining' study. We then address the unresolved problem of bulk ordering in Au-Pd. Experimentally, the phase diagram of Au-Pd shows only a disordered solid solution. Even though the mixing enthalpy is negative, implying ordering, no ordered bulk phases have been detected. Thin film growth shows L1{sub 2}-ordered structures with composition Au{sub 3}Pd and AuPd{sub 3} and L1{sub 0} structure with composition AuPd. We find that (i) all the ground states of Au-Pd are fcc structures; (ii) the low-T ordered states of bulk Au-Pd are different from those observed experimentally in thin films; specifically, the ordered bulk Au{sub 3}Pd is stable in D0{sub 23} structure and and AuPd in chalcopyritelike Au{sub 2}Pd{sub 2} (201) superlattice structure, whereas thin films are seen in the L1{sub 2} and L1{sub 0} structures; (iii) AuPd{sub 3} L1{sub 2} is stable and does not phase separate, contrary to the suggestions of an earlier investigation; (iv) at compositions around

  7. Monodisperse Au11 Clusters Prepared by Soft Landing of Mass Selected Ions

    SciTech Connect

    Johnson, Grant E.; Wang, Chong M.; Priest, Thomas A.; Laskin, Julia

    2011-11-01

    Preparation of clean monodisperse samples of clusters and nanoparticles for characterization using cutting-edge analytical techniques is essential to understanding their size-dependent properties. Herein, we report a general method for the preparation of high surface coverage samples of monodisperse clusters containing an exact number of atoms. Polydisperse solutions of diphosphine-capped gold clusters were produced by reduction synthesis. Electrospray ionization was used to introduce the clusters into the gas phase where they were filtered by mass-tocharge ratio allowing clusters of a selected size to be deposited onto carbon coated copper grids at well controlled kinetic energies. Scanning transmission electron microscopy (STEM) analysis of the soft landed clusters confirms their monodispersity and high coverage on the substrate. The soft landing approach may be extended to other materials compatible with an array of available ionization techniques and, therefore, has widespread utility as a means for controlled preparation of monodisperse samples of nanoparticles and clusters for analysis by transmission electron microscopy (TEM)

  8. Structural properties of small rhodium clusters

    NASA Astrophysics Data System (ADS)

    Soon, Yee Yeen; Lim, Thong Leng; Yoon, Tiem Leong

    2015-04-01

    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.

  9. Structural properties of small rhodium clusters

    SciTech Connect

    Soon, Yee Yeen; Yoon, Tiem Leong; Lim, Thong Leng

    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.

  10. Structure and diffusion of small Ag and Au clusters on the regular MgO (100) surface

    NASA Astrophysics Data System (ADS)

    Barcaro, G.; Fortunelli, A.

    2007-02-01

    The lowest energy structures and the diffusion energy barriers of small MN (N = 1 4) Ag and Au clusters absorbed on the regular MgO (100) surface are investigated via density-functional (DF) calculations, using two different xc-functionals (PBE and LDA). In agreement with previous work, it is found that the lowest-energy structures of Ag and Au clusters in this size-range exhibit a strong 'metal-on-top' effect, by which the clusters are absorbed atop oxygen ions in a linear (dimer) or planar (trimer and tetramer) configuration perpendicular to the surface. The corresponding diffusion mechanisms range from monomer hopping, to dimer leapfrog (Ag2) or hopping (Au2), trimer walking, tetramer walking (Ag4) or rocking and rolling (Au4), exhibiting interesting differences between Ag and Au. An analysis of the corresponding energy barriers shows that trimers can diffuse at least as fast as monomers, while tetramers and (especially in the case of gold) dimers present somewhat higher barriers, but are anyway expected to be mobile on the surface at the temperatures of molecular beam epitaxy (MBE) experiments. The calculated PBE diffusion energy barriers compare reasonably well with the values extracted from the analysis of recent MBE experimental data, with the LDA predicting slightly higher barriers in the case of gold.

  11. Interfacial electronic properties of the heterojunctions C{sub 60}/rubrene/Au and rubrene/C{sub 60}/Au

    SciTech Connect

    Cheng, Chiu-Ping; Chan, Yi-Wei; Hsueh, Chih-Feng; Pi, Tun-Wen

    2012-07-15

    Using synchrotron-radiation photoemission, we have studied the electronic structures of rubrene:C{sub 60} heterojunctions on Au substrates. The photoelectron spectra show that the interfacial properties at the C{sub 60}/rubrene/Au and rubrene/C{sub 60}/Au interfaces are asymmetric and do not follow the commutation rule. In the C{sub 60}/rubrene case, a gap state appearing in the initial deposition stage results from negative charges transferred from rubrene to C{sub 60}, while in the inverse deposition process, no strong chemical reaction could be found. A significant shift of the vacuum level induced by alignment of the charge neutrality levels of the two materials was observed in both cases. Furthermore, the charge transfer strongly enhances the dipole potential of the C{sub 60}/rubrene interface. The energy level diagrams show that the C{sub 60}-on-rubrene process has a superior number of advantages in the photovoltaic applications.

  12. Preparation of multi-coloured different sized fluorescent gold clusters from blue to NIR, structural analysis of the blue emitting Au7 cluster, and cell-imaging by the NIR gold cluster

    NASA Astrophysics Data System (ADS)

    Roy, Subhasish; Baral, Abhishek; Bhattacharjee, Rameswar; Jana, Batakrishna; Datta, Ayan; Ghosh, Surajit; Banerjee, Arindam

    2015-01-01

    Blue, green, orange-red, red and NIR emitting gold quantum clusters have been prepared in aqueous media by using a bioactive peptide glutathione (reduced) at physiological pH. Matrix-assisted laser desorption ionization-time-of-flight mass spectrometry (MALDI-TOF MS) analyses show that the core structure sizes of the five different gold clusters are Au7 (blue), Au16 (green), Au19 (orange-red), Au21 (red) and Au22 (NIR). The photo-stability and pH-stability of these quantum clusters have been measured, and these are photo-stable against continuous UV irradiation for a few hours. They also exhibit moderate to good pH-stability within the pH range of 5-12.5. A computational study reveals the organisation of gold atoms in the thiolate-protected blue quantum cluster and its several structural parameters, including the mode of interaction of ligand molecules with Au atoms in the Au7 cluster. Interestingly, it has been found that NIR emitting gold quantum cluster can easily be internalized into the adenocarcinomic human alveolar basal epithelial cell line (A549 cell line). Moreover, a MTT assay indicates that our NIR emitting gold quantum cluster show very low cytotoxicy to A549 cancer cells.Blue, green, orange-red, red and NIR emitting gold quantum clusters have been prepared in aqueous media by using a bioactive peptide glutathione (reduced) at physiological pH. Matrix-assisted laser desorption ionization-time-of-flight mass spectrometry (MALDI-TOF MS) analyses show that the core structure sizes of the five different gold clusters are Au7 (blue), Au16 (green), Au19 (orange-red), Au21 (red) and Au22 (NIR). The photo-stability and pH-stability of these quantum clusters have been measured, and these are photo-stable against continuous UV irradiation for a few hours. They also exhibit moderate to good pH-stability within the pH range of 5-12.5. A computational study reveals the organisation of gold atoms in the thiolate-protected blue quantum cluster and its several

  13. cluster-lensing: Tools for calculating properties and weak lensing profiles of galaxy clusters

    NASA Astrophysics Data System (ADS)

    Ford, Jes

    2016-05-01

    The cluster-lensing package calculates properties and weak lensing profiles of galaxy clusters. Implemented in Python, it includes cluster mass-richness and mass-concentration scaling relations, and NFW halo profiles for weak lensing shear, the differential surface mass density ΔΣ(r), and for magnification, Σ(r). Optionally the calculation will include the effects of cluster miscentering offsets.

  14. Comparison of photoluminescence properties of HSA-protected and BSA-protected Au25 nanoclusters

    NASA Astrophysics Data System (ADS)

    Tsukamoto, Masato; Kawasaki, Hideya; Saitoh, Tadashi; Inada, Mitsuru; Kansai Univ. Collaboration

    Gold nanoclusters (NCs) have attracted great interest for a wide range of applications. In particular, red light-emitting Au25 NCs have been prepared with various biological ligands. It has been shown that Au25 NCs have Au13-core/6Au2(SR)3-semiring structure. The red luminescence thought to be originated from both core (670 nm) and semiring (625 nm). It is important to reveal a structure of Au25 NCs to facilitate the progress of applications. However, the precise structure of Au25 NCs has not been clarified. There is a possibility of obtaining structural information about Au25 NCs to compare optical properties of the NCs that protected by slightly different molecules. Bovine and human serum albumin (BSA, HSA) are suitable one for this purpose. It has been suggested that rich tyrosine and cysteine residues in these molecules are important to produce the thiolate-protected Au NCs. If Au25 NCs have core/shell structure, only the luminescence of the semiring will be affected by the difference of the albumin molecules. We carefully compared PL characteristics of BSA- and HSA- protected Au25 NCs. As a result, there was no difference in the PL at 670 nm (core), while differences were observed in the PL at 625 nm (semiring). The results support that Au25 NCs have core/semiring structure.

  15. Microstructural Evolution and Mechanical Properties in (AuSn)eut-Cu Interconnections

    NASA Astrophysics Data System (ADS)

    Dong, Hongqun; Vuorinen, Vesa; Laurila, Tomi; Paulasto-Kröckel, Mervi

    2016-06-01

    The interfacial reactions between the widely employed solder Au-20wt.%Sn and the common contact metallizations (e.g. Ni, Cu and Pt) are normally complex and not well determined. In order to identify the proper contactor for Au-20wt.%Sn solder, the present study focuses on (1) rationalizing the interfacial reaction mechanisms of Au-20wt.%Sn|Cu as well as (2) measuring the mechanical properties of individual intermetallics formed at the interface. The evolution of interfacial reaction products were rationalized by using the experimental results in combination with the calculated Au-Cu-Sn phase diagram information. It was found that the growth of the AuCu interfacial intermetallic layer was diffusion-controlled. The diffusion path of Au-20wt.%Sn|Cu at 150°C was proposed. The hardness and indentation modulus of the interfacial reaction products were measured using nanoindentation tests. The results revealed a significant influence of the Cu solubility on the mechanical properties of (Au,Cu)Sn and (Au,Cu)5Sn, i.e. their hardness and contact modulus increased with the increase in the amount of Cu. Furthermore, results obtained here for the Au-20wt.%Sn|Cu joints were compared to those from Au-20wt.%Sn|Ni in order to assess the similarities and differences between these widely used interconnection metallization systems.

  16. Microstructural Evolution and Mechanical Properties in (AuSn)eut-Cu Interconnections

    NASA Astrophysics Data System (ADS)

    Dong, Hongqun; Vuorinen, Vesa; Laurila, Tomi; Paulasto-Kröckel, Mervi

    2016-10-01

    The interfacial reactions between the widely employed solder Au-20wt.%Sn and the common contact metallizations (e.g. Ni, Cu and Pt) are normally complex and not well determined. In order to identify the proper contactor for Au-20wt.%Sn solder, the present study focuses on (1) rationalizing the interfacial reaction mechanisms of Au-20wt.%Sn|Cu as well as (2) measuring the mechanical properties of individual intermetallics formed at the interface. The evolution of interfacial reaction products were rationalized by using the experimental results in combination with the calculated Au-Cu-Sn phase diagram information. It was found that the growth of the AuCu interfacial intermetallic layer was diffusion-controlled. The diffusion path of Au-20wt.%Sn|Cu at 150°C was proposed. The hardness and indentation modulus of the interfacial reaction products were measured using nanoindentation tests. The results revealed a significant influence of the Cu solubility on the mechanical properties of (Au,Cu)Sn and (Au,Cu)5Sn, i.e. their hardness and contact modulus increased with the increase in the amount of Cu. Furthermore, results obtained here for the Au-20wt.%Sn|Cu joints were compared to those from Au-20wt.%Sn|Ni in order to assess the similarities and differences between these widely used interconnection metallization systems.

  17. Surface enhanced vibrational spectroscopy and first-principles study of L-cysteine adsorption on noble trimetallic Au/Pt@Rh clusters.

    PubMed

    Loganathan, B; Chandraboss, V L; Senthilvelan, S; Karthikeyan, B

    2015-09-01

    The Rh shell of the Au/Pt/Rh trimetallic nanoparticles induces a wide variety of interesting surface reactions by allowing the adsorption of amino acids like L-cysteine (L-Cys). We present a snapshot of theoretical and experimental investigation of L-Cys adsorption on the surface of noble trimetallic Au/Pt@Rh colloidal nanocomposites. Density functional theoretical (DFT) investigations of L-Cys interaction with the Rhodium (Rh) shell of a trimetallic Au/Pt@Rh cluster in terms of geometry, binding energy (E(B)), binding site, energy gap (E(g)), electronic and spectral properties have been performed. L-Cys establishes a strong interaction with the Rh shell. It binds to Rh by the S1-site, which makes a stable L-Cys-Rh surface complex. DFT can be taken as a valuable tool to assign the vibrational spectra of the adsorption of L-Cys on trimetallic Au/Pt@Rh colloidal nanocomposites and mono-metallic Rh nanoparticles. Surface-enhanced infrared spectroscopy (SEIRS) with L-Cys on a Rh6 cluster surface has been simulated for the first time. Experimental information on the L-Cys-Rh surface complex is included to examine the interaction. The experimental spectral observations are in good agreement with the simulated DFT results. Characterization of the synthesized trimetallic Au/Pt@Rh colloidal nanocomposites has been done by high-resolution transmission electron microscopy (HR-TEM) with selected area electron diffraction (SAED) pattern, energy dispersive X-ray (EDX) spectroscopy, dynamic light scattering (DLS) measurements, zeta potential, zeta deviation analysis and UV-visible (UV-Vis) spectroscopic studies. PMID:25650352

  18. Computational Investigation of Ge Doped Au Nanoalloy Clusters: A DFT Study

    NASA Astrophysics Data System (ADS)

    Ranjan, P.; Kumar, A.; Chakraborty, T.

    2016-09-01

    In this study, electronic and optical properties of AunGe (n=1-9) nanoalloy clusters are systematically investigated in terms of the Density Functional Theory (DFT) with the Becke, three parameter, Lee-Yang-Parr (B3LYP) exchange correlation functional. Conceptual DFT based global descriptors have turned to be indispensable tools for correlating the experimental properties of compounds. In this study, experimental properties of AunGe (n=1-9) nanoalloy clusters are correlated in terms of DFT based descriptors viz. HOMO-LUMO gap, Global Hardness (n), Global Softness (S), Electronegativity (x) and Electrophilicity Index (ra). Our computed bond length exhibits a close agreement with experimental data. The high value of regression coefficient between global softness and HOMO-LUMO gap supports and validates our predicted model.

  19. Investigating Electronic Properties of Ionized PAH Clusters

    NASA Astrophysics Data System (ADS)

    Joblin, C.; Kokkin, D.; Bonnamy, A.; Toublanc, D.; Rapacioli, M.; Simon, A.; Dontot, L.; Gamboa, A.; Spiegelman, F.; Parneix, P.; Pino, T.; Pirali, O.; Feraud, G.; Friha, H.; Falvo, C.; Brechignac, P.; Garcia, G.; Nahon, L.; Mulas, G.

    2012-06-01

    Polycyclic aromatic hydrocarbon (PAH) clusters have been proposed as candidates for evaporating very small grains that are revealed by their mid-IR emission at the surface of UV-irradiated clouds in interstellar space. This motivates studies on the photostability and spectroscopic signatures of such species to validate their presence in interstellar environments and constrain their survival therein. We have used the molecular beam chamber SAPHIRS and the photoelectron-photoion coincidence spectrometer DELICIOUS II at the SOLEIL synchrotron facility to characterize the electronic properties of cationic coronene (C24H12) clusters up to the pentamer. These experimental results are analysed in the light of electronic structure calculations. In particular a Density Functional Tight Binding + Configuration Interaction scheme is developed to describe charge delocalization in these large systems and calculate the ionization potential, vibrational spectra, and charge transfer excited states. For the coronene dimer cation, complementary measurements are performed with the PIRENEA set-up to quantify some of the electronic transitions, in particular their oscillator strengths that cannot be extracted from the photoelectron spectroscopy. Emphasis will be put on the evolution of the spectra with cluster size. M. Rapacioli, C. Joblin and P. Boissel Astron. & Astrophys. 429, 193-204 (2005) G. Garcia, H. Soldi-Lose and L. Nahon Rev. Sci. Instrum. 80, 023102 (2009) Joint ANR project GASPARIM, ANR-10-BLAN-501 M. Rapacioli, A. Simon, L. Dontot and F. Spiegelman Phys. Status Solidi B 249 (2) 245-258 (2012)

  20. Cluster-size dependent phase transition of Co oxides on Au(111)

    NASA Astrophysics Data System (ADS)

    Li, M.; Altman, E. I.

    2014-01-01

    The surface structure of Co oxide nanoparticles supported on Au(111) was studied using scanning tunneling microscopy (STM) and ultra-violet photoelectron spectroscopy (UPS). Initial Co oxide growth at oxygen pressures orders of magnitude above those required to form bulk Co3O4 resulted solely in small 2-D CoO islands, exhibiting a moiré surface characteristic of the rocksalt (111) surface; continued growth led to a transition to fully oxidized 3-D Co3O4 spinel clusters. The CoO-Co3O4 transition is reversible by reduction in vacuum. It is shown that the stabilization of the reduced phase at low coverages can be explained by the higher surface energy of the support and the Co3O4 spinel structure; since a bilayer is the smallest repeat unit of this structure, oxidation increases the exposed area of the high surface energy substrate. In addition, the 2D to 3D transition required to form Co3O4 increases the occupancy of high energy edge sites, thus further stabilizing small CoO clusters against oxidation. The results show how support interactions and particle size can be used to tune the stability of oxide phases.

  1. A density functional theory study on structures, stabilities, and electronic and magnetic properties of AunC (n = 1-9) clusters

    NASA Astrophysics Data System (ADS)

    Hou, Xiao-Fei; Yan, Li-Li; Huang, Teng; Hong, Yu; Miao, Shou-Kui; Peng, Xiu-Qiu; Liu, Yi-Rong; Huang, Wei

    2016-06-01

    The equilibrium geometric structures, relative stabilities, electronic stabilities, and electronic and magnetic properties of the AunC and Aun+1 (n = 1-9) clusters are systematically investigated using density functional theory (DFT) with hyper-generalized gradient approximation (GGA). The optimized geometries show that one Au atom added to the Aun-1C cluster is the dominant growth pattern for the AunC clusters. In contrast to the pure gold clusters, the AunC clusters are most stable in a quasi-planar or three-dimensional (3D) structure because the C dopant induces the local non-planarity, with exceptions of the Au6,8C clusters who have 2D structures. The analysis of the relative and electronic stabilities reveals that the Au4C and Au6 clusters are the most stable in the series of studied clusters, respectively. In addition, a natural bond orbital (NBO) analysis shows that the charges in the AunC clusters transfer from the Aun host to the C atom. Moreover, the Au and C atoms interact with each other mostly via covalent bond rather than ionic bond, which can be confirmed through the average ionic character of the Au-C bond. Meanwhile, the charges mainly transfer between 2s and 2p orbitals within the C atom, and among 5d, 6s, and 6p orbitals within the Au atom for the AunC clusters. As for the magnetic properties of the AunC clusters, the total magnetic moments are 1 μB for n = odd clusters, with the total magnetic moments mainly locating on the C atoms for Au1,3,9C and on the Aun host for Au5,7C clusters. However, the total magnetic moments of the AunC clusters are zero for n = even clusters. Simultaneously, the magnetic moments mainly locate on the 2p orbital within the C atom and on the 5d, 6s orbitals within the Au atom.

  2. Facile modulation of optical properties of octagold clusters through the control of ligand-mediated interactions.

    PubMed

    Iwasaki, Mitsuhiro; Kobayashi, Naoki; Shichibu, Yukatsu; Konishi, Katsuaki

    2016-07-28

    In the recent development of structurally defined ligand-stabilized gold clusters, it has been revealed that not only the inorganic units but also the surrounding organic ligands substantially affect their electronic/optical properties. In this work, a series of core + exo type Au8 clusters decorated by dppp (Ph2P(CH2)3PPh2) and arylthiolate ligands ([Au8(dppp)4(SR)2](2+), 1-5) were synthesized, and their optical properties were studied in order to gain insights into the perturbation effects of the organic ligands. 1-5 showed visible absorption and photoluminescence emission bands at longer wavelengths compared to their chloro- and acetylide-modified analogues, suggesting the contribution of weak non-bonding interactions of the Au framework with the ligand heteroatoms. Upon acid treatment, 2- and 4-pyridinethiolate clusters (R = Py, 2 and 4) showed larger red shifts of the absorption and emission bands than the 3-pyridyl isomer (3), implying the involvement of the resonance structures of the SPy units. On the other hand, all regioisomers (2-4) showed large photoluminescence enhancements upon pyridine protonation. X-ray crystallographic and NMR analyses of 4 and its protonated form (4') showed that the electron-deficient pyridinium rings of 4' form π-stacks with neighbouring phenyl groups of dppp, suggesting that the orientation of the surface aromatics is a plausible factor governing the emission efficiency. These observations provide examples of successful modulation of optical properties of small gold clusters through the electronic and/or steric perturbation by the proximal organic ligands, highlighting the importance of the ligand design in the fine tuning of cluster properties directed for optical chemosensors and luminescent materials. PMID:27378218

  3. Ab initio and cluster expansion study of surface alloys of Fe and Au on Ru(0001) and Mo(110): Importance of magnetism

    NASA Astrophysics Data System (ADS)

    Marathe, Madhura; Díaz-Ortiz, Alejandro; Narasimhan, Shobhana

    2013-12-01

    We have performed ab initio density functional theory calculations to study freestanding alloy monolayers of Fe and Au in centered rectangular and hexagonal geometries, as well as Fe-Au surface alloys on Ru(0001) and Mo(110) substrates. Though Fe and Au are bulk immiscible, in all four classes of systems we obtain negative formation energies. While the properties of the two classes of freestanding monolayers are roughly similar, with small differences due to the anisotropy and longer bond lengths of the centered rectangular case, the surface alloys on the two substrates behave quite differently. The formation energies on Mo(110) are markedly smaller; we trace this to the fact that magnetism contributes significantly to mixing on Ru(0001) but not on Mo(110). On Ru(0001), there is a very stable (√3 ×√3 ) FeAu2 phase, in agreement with experiments. By performing cluster expansion calculations, we show that ordering is not favored on Mo(110), again in accordance with experimental data.

  4. Electrical properties of nanofibers and structural characterization of DNA-Au(III) complexes.

    PubMed

    Kwon, Young-Wan; Lee, Chang Hoon; Jin, Jung-Il; Hwang, Jong Seung; Hwang, Sung Woo

    2014-05-23

    In order to realize deoxyribonucleic acid (DNA)-based molecular electronics, chemical modifications of DNA are needed to improve electrical conductivity. We developed a novel method utilizing the incorporation of Au(III) ions into DNA bases to alter their electronic properties. When Au(III) ions were incorporated proportionally into DNA bases, conductance increased up to an Au(III) content of 0.42 Au(III) ion/nucleotide. Surprisingly, electron paramagnetic resonance signals of Au(II) ions were detected at g ∼1.98, and the calculated spin number of Au(II) ions ranged from ∼10(13) to ∼10(15). The structural deformation of the DNA helix occurred when complexed with Au(III); simultaneously, the conductance of DNA-Au(III) complexes decreased when the content of Au(III) was higher than 0.42 atom/nucleotide. This observation implies that the maintenance of helical structure in the Au(III) doped state of DNA molecules is very important to the enhancement of the carrier mobility of DNA. PMID:24786616

  5. Photoelectron spectroscopy of aromatic compound clusters of the B12 all-boron benzene: B12Au- and B12(BO)-.

    PubMed

    Bai, Hui; Zhai, Hua-Jin; Li, Si-Dian; Wang, Lai-Sheng

    2013-06-28

    We report a photoelectron spectroscopy and density-functional theory study of the B12Au(-) and B13O(-) clusters and their neutrals, which are shown to be six π electron aromatic compounds between the quasi-planar all-boron B12 benzene-analogue and a monovalent Au or BO ligand. Electron affinities of B12Au and B13O are measured to be 3.48 ± 0.04 and 3.90 ± 0.04 eV, respectively. Structural searches are performed for B12Au(-) and B13O(-), which are compared with the isovalent B12H(-) cluster. The global minima of B12Au(-) and B13O(-) both feature an almost intact B12 cluster with the Au and BO ligands bonded to its periphery, respectively. For B12Au(-), a low-lying isomer is also identified, which is only 0.4 kcal mol(-1) above the global minimum, in agreement with the experimental observation of a weakly populated isomer in the cluster beam of B12Au(-). These aromatic compound clusters provide new examples for the Au/H isolobal analogy and the boronyl (BO) chemistry. PMID:23666408

  6. The ligand effect on the isomer stability of Au24(SR)20 clusters.

    PubMed

    Tang, Qing; Ouyang, Runhai; Tian, Ziqi; Jiang, De-en

    2015-02-14

    A key challenge in nanocluster research in particular and nanoscience in general is structure prediction for known compositions. Usually a simple ligand such as a methyl group is used to replace complex ligands in structure prediction of ligand-protected nanoclusters. However, how ligands dictate the energy landscape of such a cluster remains unclear. Here we elucidate the role of the ligand effect on the isomer stability of Au24(SR)20 nanoclusters by computing the relative energy of two isomers (one from the experiment, denoted as the "J" isomer; the other is the best theoretical model, denoted as the "P" isomer) of Au24(SR)20 with dispersion-corrected density functional theory. We find that when R = -CH3, the two isomers are equally stable (within 0.13 eV), but for R = -CH2CH2Ph the P isomer is more stable by 1.6 eV and for R = -CH2Ph-(t)Bu the J isomer is more stable by 1.0 eV. Partition of the total energy into DFT and vdW contributions indicates that the higher stability of the P isomer in the case of R = -CH2CH2Ph stems from the stronger vdW interactions among -CH2CH2Ph groups, while the higher stability of the J isomer in the case of R = -CH2Ph-(t)Bu is due to its better capacity to respond to the steric effect of the larger -CH2Ph-(t)Bu groups. This finding confirms that the ligand plays a crucial role in dictating the isomer stability.

  7. Three-Dimensional Assignment of the Structures of Atomic Clusters: an Example of Au8M (M=Si, Ge, Sn) Anion Clusters.

    PubMed

    Liu, Yi-Rong; Huang, Teng; Gai, Yan-Bo; Zhang, Yang; Feng, Ya-Juan; Huang, Wei

    2015-12-03

    Identification of different isomer structures of atomic and molecular clusters has long been a challenging task in the field of cluster science. Here we present a three-dimensional (3D) assignment method, combining the energy (1D) and simulated (2D) spectra to assure the assignment of the global minimum structure. This method is more accurate and convenient than traditional methods, which only consider the total energy and first vertical detachment energies (VDEs) of anion clusters. There are two prerequisites when the 3D assignment method is ultilized. First, a reliable global minimum search algorithm is necessary to explore enough valleys on the potential energy surface. Second, trustworthy simulated spectra are necessary, that is to say, spectra that are in quantitative agreement. In this paper, we demonstrate the validity of the 3D assignment method using Au8M(-) (M=Si, Ge, Sn) systems. Results from this study indicate that the global minimum structures of Au8Ge(-) and Au8Sn(-) clusters are different from those described in previous studies.

  8. Three-Dimensional Assignment of the Structures of Atomic Clusters: an Example of Au8M (M=Si, Ge, Sn) Anion Clusters

    PubMed Central

    Liu, Yi-Rong; Huang, Teng; Gai, Yan-Bo; Zhang, Yang; Feng, Ya-Juan; Huang, Wei

    2015-01-01

    Identification of different isomer structures of atomic and molecular clusters has long been a challenging task in the field of cluster science. Here we present a three-dimensional (3D) assignment method, combining the energy (1D) and simulated (2D) spectra to assure the assignment of the global minimum structure. This method is more accurate and convenient than traditional methods, which only consider the total energy and first vertical detachment energies (VDEs) of anion clusters. There are two prerequisites when the 3D assignment method is ultilized. First, a reliable global minimum search algorithm is necessary to explore enough valleys on the potential energy surface. Second, trustworthy simulated spectra are necessary, that is to say, spectra that are in quantitative agreement. In this paper, we demonstrate the validity of the 3D assignment method using Au8M− (M = Si, Ge, Sn) systems. Results from this study indicate that the global minimum structures of Au8Ge− and Au8Sn− clusters are different from those described in previous studies. PMID:26631620

  9. Three-Dimensional Assignment of the Structures of Atomic Clusters: an Example of Au8M (M=Si, Ge, Sn) Anion Clusters

    NASA Astrophysics Data System (ADS)

    Liu, Yi-Rong; Huang, Teng; Gai, Yan-Bo; Zhang, Yang; Feng, Ya-Juan; Huang, Wei

    2015-12-01

    Identification of different isomer structures of atomic and molecular clusters has long been a challenging task in the field of cluster science. Here we present a three-dimensional (3D) assignment method, combining the energy (1D) and simulated (2D) spectra to assure the assignment of the global minimum structure. This method is more accurate and convenient than traditional methods, which only consider the total energy and first vertical detachment energies (VDEs) of anion clusters. There are two prerequisites when the 3D assignment method is ultilized. First, a reliable global minimum search algorithm is necessary to explore enough valleys on the potential energy surface. Second, trustworthy simulated spectra are necessary, that is to say, spectra that are in quantitative agreement. In this paper, we demonstrate the validity of the 3D assignment method using Au8M- (M = Si, Ge, Sn) systems. Results from this study indicate that the global minimum structures of Au8Ge- and Au8Sn- clusters are different from those described in previous studies.

  10. Anomalous electrical properties of Au/SrTiO3 interface

    NASA Astrophysics Data System (ADS)

    Xu, Lun; Yajima, Takeaki; Nishimura, Tomonori; Toriumi, Akira

    2016-08-01

    Metal/dielectric interface properties of Au/SrTiO3 (STO) and SrRuO3/SrTiO3 (SRO/STO) interfaces were investigated using metal/STO/heavily Nb-doped STO (0.5 wt % Nb:STO) capacitors. The observed interfacial capacitance at SRO/STO accords with results predicted theoretically, whereas that at the Au/STO interface is strongly suppressed, suggesting an intrinsic low-k (dielectric constant) interfacial layer formation at the Au/STO interface owing to in situ evaporated Au after STO film deposition. Furthermore, metal/0.01 wt % Nb:STO junctions were also analyzed. It was found that the SRO/Nb:STO junction forms an ideal Schottky dipole, whereas the Au/Nb:STO junction exhibits anomalous electrical properties.

  11. Gold-rich R3Au7Sn3: Establishing the interdependence between electronic features and physical properties

    SciTech Connect

    Provino, Alessia; Steinberg, Simon; Smetana, Volodymyr; Kulkarni, Ruta; Dhar, Sudesh K.; Manfrinetti, Pietro; Mudring, Anja -Verena

    2015-05-18

    Two new polar intermetallic compounds Y3Au7Sn3 (I) and Gd3Au7Sn3 (II) have been synthesized and their structures have been determined by single crystal X-ray diffraction (P63/m; Z = 2, a = 8.148(1)/8.185(3), and c = 9.394(2)/9.415(3) for I/II, respectively). They can formally be assigned to the Cu10Sn3 type and consist of parallel slabs of Sn centered, edge-sharing trigonal Au6 antiprisms connected through R3 (R = Y, Gd) triangles. Additional Au atoms reside in the centres of trigonal Au6 prisms forming Au@Au6 clusters with Au–Au distances of 2.906–2.960 Å, while the R–R contacts in the R3 groups are considerably larger than the sums of their metallic radii. These exclusive structural arrangements provide alluring systems to study the synergism between strongly correlated systems, particularly, those in the structure of (II), and extensive polar intermetallic contacts, which has been inspected by measurements of the magnetic properties, heat capacities and electrical conductivities of both compounds. Gd3Au7Sn3 shows an antiferromagnetic ordering at 13 K, while Y3Au7Sn3 is a Pauli paramagnet and a downward curvature in its electrical resistivity at about 1.9 K points to a superconducting transition. DFT-based band structure calculations on R3Au7Sn3 (R = Y, Gd) account for the results of the conductivity measurements and different spin ordering models of (II) provide conclusive hints about its magnetic structure. As a result, chemical bonding analyses of both compounds indicate that the vast majority of bonding originates from the heteroatomic Au–Gd and Au–Sn interactions, while homoatomic Au–Au bonding is evident within the Au@Au6 clusters.

  12. Gold-rich R3Au7Sn3: Establishing the interdependence between electronic features and physical properties

    SciTech Connect

    Provino, Alessia; Steinberg, Simon; Smetana, Volodymyr; Kulkarni, Ruta; Dhar, Sudesh K.; Manfrinetti, Pietro; Mudring, Anja -Verena

    2015-05-18

    Two new polar intermetallic compounds Y3Au7Sn3 (I) and Gd3Au7Sn3 (II) have been synthesized and their structures have been determined by single crystal X-ray diffraction (P63/m; Z = 2, a = 8.148(1)/8.185(3), and c = 9.394(2)/9.415(3) for I/II, respectively). They can formally be assigned to the Cu10Sn3 type and consist of parallel slabs of Sn centered, edge-sharing trigonal Au6 antiprisms connected through R3 (R = Y, Gd) triangles. Additional Au atoms reside in the centres of trigonal Au6 prisms forming Au@Au6 clusters with Au–Au distances of 2.906–2.960 Å, while the R–R contacts in the R3 groups are considerably larger than the sums of their metallic radii. These exclusive structural arrangements provide alluring systems to study the synergism between strongly correlated systems, particularly, those in the structure of (II), and extensive polar intermetallic contacts, which has been inspected by measurements of the magnetic properties, heat capacities and electrical conductivities of both compounds. Gd3Au7Sn3 shows an antiferromagnetic ordering at 13 K, while Y3Au7Sn3 is a Pauli paramagnet and a downward curvature in its electrical resistivity at about 1.9 K points to a superconducting transition. DFT-based band structure calculations on R3Au7Sn3 (R = Y, Gd) account for the results of the conductivity measurements and different spin ordering models of (II) provide conclusive hints about its magnetic structure. As a result, chemical bonding analyses of both compounds indicate that the vast majority of bonding originates from the heteroatomic Au–Gd and Au–Sn interactions, while homoatomic Au–Au bonding is evident within the Au@Au6 clusters.

  13. Dealloying-based facile synthesis and highly catalytic properties of Au core/porous shell nanoparticles

    NASA Astrophysics Data System (ADS)

    Kim, Minho; Ko, Sung Min; Nam, Jwa-Min

    2016-06-01

    Porous nanostructures exhibit excellent catalytic properties due to high surface-to-volume ratio, good surface reactivity and various structural features, but controlling the distribution, size, shape and density of pores and structural features of these particles is highly challenging. Herein, we report a tunable dealloying-based facile synthetic strategy to form highly porous Au core/porous shell nanoparticles (CPS NPs) in high yield by selectively dissolving Ag atoms from Au/Au-Ag core/alloy shell NPs. The CPS NPs exhibit a very short induction time, high conversion rate constant, low activation energy and high turnover frequency due to their catalytically active porous shells containing networked thin ligaments, surface defects, ultra-high porosity and photothermal properties. The CPS NPs are more catalytic Au NPs than other reported Au nanostructures, and the strategy and results open avenues in porous nanostructures and nanocatalysts.Porous nanostructures exhibit excellent catalytic properties due to high surface-to-volume ratio, good surface reactivity and various structural features, but controlling the distribution, size, shape and density of pores and structural features of these particles is highly challenging. Herein, we report a tunable dealloying-based facile synthetic strategy to form highly porous Au core/porous shell nanoparticles (CPS NPs) in high yield by selectively dissolving Ag atoms from Au/Au-Ag core/alloy shell NPs. The CPS NPs exhibit a very short induction time, high conversion rate constant, low activation energy and high turnover frequency due to their catalytically active porous shells containing networked thin ligaments, surface defects, ultra-high porosity and photothermal properties. The CPS NPs are more catalytic Au NPs than other reported Au nanostructures, and the strategy and results open avenues in porous nanostructures and nanocatalysts. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr01321j

  14. CD33 monoclonal antibody conjugated Au cluster nano-bioprobe for targeted flow-cytometric detection of acute myeloid leukaemia

    NASA Astrophysics Data System (ADS)

    Retnakumari, Archana; Jayasimhan, Jasusri; Chandran, Parwathy; Menon, Deepthy; Nair, Shantikumar; Mony, Ullas; Koyakutty, Manzoor

    2011-07-01

    Protein stabilized gold nanoclusters (Au-NCs) are biocompatible, near-infrared (NIR) emitting nanosystems having a wide range of biomedical applications. Here, we report the development of a Au-NC based targeted fluorescent nano-bioprobe for the flow-cytometric detection of acute myeloid leukaemia (AML) cells. Au-NCs with ~ 25-28 atoms showing bright red-NIR fluorescence (600-750 nm) and average size of ~ 0.8 nm were prepared by bovine serum albumin assisted reduction-cum-stabilization in aqueous phase. The protein protected clusters were conjugated with monoclonal antibody against CD33 myeloid antigen, which is overexpressed in ~ 99.2% of the primitive population of AML cells, as confirmed by immunophenotyping using flow cytometry. Au-NC-CD33 conjugates having average size of ~ 12 nm retained bright fluorescence over an extended duration of ~ a year, as the albumin protein protects Au-NCs against degradation. Nanotoxicity studies revealed excellent biocompatibility of Au-NC conjugates, as they showed no adverse effect on the cell viability and inflammatory response. Target specificity of the conjugates for detecting CD33 expressing AML cells (KG1a) in flow cytometry showed specific staining of ~ 95.4% of leukaemia cells within 1-2 h compared to a non-specific uptake of ~ 8.2% in human peripheral blood cells (PBMCs) which are CD33low. The confocal imaging also demonstrated the targeted uptake of CD33 conjugated Au-NCs by leukaemia cells, thus confirming the flow cytometry results. This study demonstrates that novel nano-bioprobes can be developed using protein protected fluorescent nanoclusters of Au for the molecular receptor targeted flow cytometry based detection and imaging of cancer cells.

  15. Magnetic properties of magnetoactive spin clusters

    SciTech Connect

    Khamzin, A. M.; Nigmatullin, R. R.

    2010-01-15

    A simple model is proposed for describing magnetic properties of magnetoactive nanoclusters, which permits exact analytic solution. Exact expressions are obtained for thermodynamic characteristics of the model, which hold in the entire range of temperatures, magnetic fields, and interaction parameters. It is found that in the case of easy-axis anisotropy, the field dependence of magnetization of a nanocluster consisting of N particles with a spin of 1/2 has [N/2] fractional plateaus ([ Horizontal-Ellipsis ] is the integer part) corresponding to polarized phases with ruptures singlet pairs. A nonmonotonic behavior observed for the magnetic susceptibility of an easy-plane cluster is typical of gap magnets. The spin gap between the ground state and excited states is proportional to the anisotropy parameter.

  16. Spin resonance transport properties of a single Au atom in S–Au–S junction and Au–Au–Au junction

    NASA Astrophysics Data System (ADS)

    Fangyuan, Wang; Guiqin, Li

    2016-07-01

    The spin transport properties of S–Au–S junction and Au–Au–Au junction between Au nanowires are investigated with density functional theory and the non-equilibrium Green's function. We mainly focus on the spin resonance transport properties of the center Au atom. The breaking of chemical bonds between anchor atoms and center Au atom significantly influences their spin transmission characteristics. We find the 0.8 eV orbital energy shift between anchor S atoms and the center Au atom can well protect the spin state stored in the S–Au–S junction and efficiently extract its spin state to the current by spin resonance mechanism, while the spin interaction of itinerant electrons and the valence electron of the center Au atom in the Au–Au–Au junction can extract the current spin information into the center Au atom. Fermi energy drift and bias-dependent spin filtering properties of the Au–Au–Au junction may transform information between distance, bias, and electron spin. Those unique properties make them potential candidates for a logical nanocircuit. Project supported by the National Basic Research Program of China (Grants No. 2011CB921602) and the National Natural Science Foundation of China (Grants No. 20121318158).

  17. Role of hydroxyl groups on the stability and catalytic activity of Au clusters on rutile surface

    SciTech Connect

    Kent, Paul R

    2011-01-01

    Hydroxyls are present as surface terminations of transition metal oxides under ambient conditions and may modify the properties of supported catalysts. We perform first-principles density functional theory calculations to investigate the role of hydroxyls on the catalytic activity of supported gold clusters on TiO{sub 2} (rutile). We find that they have a long-range effect increasing the adhesion of gold clusters on rutile. While hydroxyls make one gold atom more electronegative, a more complex charge-transfer scenario is observed on larger clusters which are important for catalytic applications. This enhances the molecular adsorption and coadsorption energies of CO and O{sub 2}, thereby increasing the catalytic activity of gold clusters for CO oxidation, consistent with reported experiments. Hydroxyls at the interface between gold and rutile surface are most important to this process, even when not directly bound to gold. As such, accurate models of catalytic processes on gold and other catalysts should include the effect of surface hydroxyls.

  18. Ultrathin and Nanostructured Au Films with Gradient of Effective Thickness. Optical and Plasmonic Properties

    NASA Astrophysics Data System (ADS)

    Tomilin, S. V.; Berzhansky, V. N.; Shaposhnikov, A. N.; Prokopov, A. R.; Milyukova, E. T.; Karavaynikov, A. V.; Tomilina, O. A.

    2016-08-01

    In present work the results of investigation of optical (transmission spectra) and plasmonic (surface plasmon-polariton resonance) properties of ultrathin and nanostructured Au films are presents. Methods and techniques for the syntheses of samples of ultrathin and nanostructured metallic films, and for the experimental studies of optical and plasmonic properties are representative. Au films on SiO2 (optic glass) substrates were investigated.

  19. Effects of the proximity of Au nanoparticles on magnetic and transport properties of LSMO ultrathin layers

    SciTech Connect

    Brivio, S.; Magen Dominguez, Cesar; Sidorenko, A; Petti, D.; Cantoni, M.; Finazzi, M; Ciccacci, F; Renzi, R; Varela del Arco, Maria; Picozzi, S.; Bertacco, R.

    2010-01-01

    The effect of the proximity of Au nanoparticles on the transport and magnetic properties of ultrathin La2/3Sr1/3MnO3 (LSMO) films has been investigated. We find a huge increase of the resistivity of the manganite (by four orders of magnitude for a Au nominal thickness of 2 nm), which is accompanied by a strong decrease of the Curie temperature. A combined scanning transmission electron microscopy and electron energy loss spectroscopy (STEM-EELS) analysis shows that interfaces are coherent and atomically sharp, and that the structural quality is very high. On the other end, a strong reduction of the Mn oxidation state is seen upon Au capping. NMR data show a strong attenuation of the double exchange signal upon formation of Au nanoparticles. Ab-initio calculations indicate a negligible influence of Au on LSMO at an ideal interface, with the LSMO surface magnetic and electronic properties essentially unchanged upon creation of the Au/LSMO interface. In view of these calculations, the experimental results cannot be explained in terms of purely electrostatic effects induced by the proximity of a noble metal. Here we propose that the main driving force underlying the observed change in physical properties is the high reactivity of Au nanoparticles which can locally pump oxygen from the manganite, thus favouring a phase separation ensuing from O inhomogeneity which deteriorates the transport and electrical properties.

  20. Optical properties of ion-beam-synthesized Au nanoparticles in SiO2 matrix

    NASA Astrophysics Data System (ADS)

    Hsieh, Chang-Lin; Oyoshi, Keiji; Chao, Der-Sheng; Tsai, Hsu-Sheng; Hong, Wei-Lun; Takeda, Yoshihiko; Liang, Jenq-Horng

    2016-05-01

    In recent years, gold (Au) nanoparticles have been synthesized via various methods and used in optical and biomedical detection. Au nanoparticles contain some remarkable dimension-dependent optical properties due to surface plasmon resonance (SPR) in Au nanoparticles which causes high absorption in visible light regions. Since SPR in well-crystallized Au nanoparticles can enhance the local electromagnetic field, it is thus expected that greater efficiency in the photoluminescence (PL) originating from oxygen deficiency centers (ODC) can be achieved in Au-implanted SiO2 matrix. In order to demonstrate the enhancement of PL, Au nanoparticles were formed in SiO2 film using ion beam synthesis and their optical and microstructural properties were also investigated in this study. The results revealed that a clear absorption peak at approximately 530 nm was identified in the UV-Vis spectra and was attributed to SPR induced by Au nanoparticles in SiO2. The SPR of Au nanoparticles is also dependent on thermal treatment conditions, such as post-annealing temperature and ambient. The Au nanoparticle-containing SiO2 film also displayed several distinctive peaks at approximately 320, 360, 460, and 600 nm in the PL spectra and were found to be associated with ODC-related defects and non-bridging oxygen hole centers (NBOHC) in SiO2. In addition, the PL peak intensities increased as post-annealing temperature increased, a finding contradictory to the defect recovery but highly consistent with the SPR tendency. A maximum PL emission was achieved when the Au-implanted SiO2 film was annealed at 1100 °C for 1 h under N2. Therefore, the existence of Au nanoparticles in SiO2 film can induce SPR effects as well as enhance PL emission resulting from defect-related luminescence centers.

  1. Level densities and thermodynamical properties of Pt and Au isotopes

    NASA Astrophysics Data System (ADS)

    Giacoppo, F.; Bello Garrote, F. L.; Bernstein, L. A.; Bleuel, D. L.; Eriksen, T. K.; Firestone, R. B.; Görgen, A.; Guttormsen, M.; Hagen, T. W.; Kheswa, B. V.; Klintefjord, M.; Koehler, P. E.; Larsen, A. C.; Nyhus, H. T.; Renstrøm, T.; Sahin, E.; Siem, S.; Tornyi, T.

    2014-11-01

    The nuclear level densities of Pt-196194 and Au,198197 below the neutron separation energy have been measured using transfer and scattering reactions. All the level density distributions follow the constant-temperature description. Each group of isotopes is characterized by the same temperature above the energy threshold corresponding to the breaking of the first Cooper pair. A constant entropy excess Δ S =1.9 kB and 1.1 kB is observed in 195Pt and 198Au with respect to 196Pt and 197Au, respectively, giving information on the available single-particle level space for the last unpaired valence neutron. The breaking of nucleon Cooper pairs is revealed by sequential peaks in the microcanonical caloric curve.

  2. Role of vacancies in tuning the electronic properties of Au-MoS{sub 2} contact

    SciTech Connect

    Su, Jie E-mail: lpfeng@nwpu.edu.cn; Li, Ning; Zhang, Yingying; Feng, Liping E-mail: lpfeng@nwpu.edu.cn; Liu, Zhengtang

    2015-07-15

    Understanding the electronic properties between molybdenum disulfide (MoS{sub 2}) and metal electrodes is vital for the designing and realization of nanoelectronic devices. In this work, influence of intrinsic vacancies in monolayer MoS{sub 2} on the electronic structure and electron properties of Au-MoS{sub 2} contacts is investigated using first-principles calculations. Upon formation of vacancies in monolayer MoS{sub 2}, both tunnel barriers and Schottky Barriers between metal Au and monolayer MoS{sub 2} are decreased. Perfect Au-MoS{sub 2} top contact exhibits physisorption interface with rectifying character, whereas Au-MoS{sub 2} contact with Mo-vacancy shows chemisorption interface with Ohmic character. Partial density of states and electron density of defective Au-MoS{sub 2} top contacts are much higher than those of perfect one, indicating the lower contact resistance and higher electron injection efficiency of defective Au-MoS{sub 2} top contacts. Notably, Mo-vacancy in monolayer MoS{sub 2} is beneficial to get high quality p-type Au-MoS{sub 2} top contact, whereas S-vacancy in monolayer MoS{sub 2} is favorable to achieve high quality n-type Au-MoS{sub 2} top contact. Our results provide guidelines for designing and fabrication of novel 2D nanoelectronic devices.

  3. Scaling Properties of Hyperon Production in Au + Au Collisions at sqrt sNN = 200 GeV

    SciTech Connect

    Adams, J.

    2006-06-08

    We present the scaling properties of Lambda, Xi, and their anti-particles produced at mid-rapidity in Au+Au collisions at RHIC at psNN = 200 GeV. The yield of multi-strange baryons per participant nucleon increases from peripheral to central collisions more rapidly than the Lambda yield, which appears to correspond to an increasing strange quark density of matter produced. The value of the strange phase space occupancy factor gamma s, obtained from a thermal model fit to the data, approaches unity for the most central collisions. We also show that the nuclear modification factors, RCP, of Lambda and Xi are consistent with each other and with that of protons in the transverse momentum range2.0< pT< 5.0 GeV/c. This scaling behaviour is consistent with a scenario of hadron formation from constituent quark degrees of freedom through quark recombination or coalescence.

  4. Scaling properties of hyperon production in Au+Au collisions at square root [sNN]=200 GeV.

    PubMed

    Adams, J; Aggarwal, M M; Ahammed, Z; Amonett, J; Anderson, B D; Anderson, M; Arkhipkin, D; Averichev, G S; Bai, Y; Balewski, J; Barannikova, O; Barnby, L S; Baudot, J; Bekele, S; Belaga, V V; Bellingeri-Laurikainen, A; Bellwied, R; Bezverkhny, B I; Bhardwaj, S; Bhasin, A; Bhati, A K; Bichsel, H; Bielcik, J; Bielcikova, J; Bland, L C; Blyth, C O; Blyth, S-L; Bonner, B E; Botje, M; Bouchet, J; Brandin, A V; Bravar, A; Bystersky, M; Cadman, R V; Cai, X Z; Caines, H; Calderón de la Barca Sánchez, M; Castillo, J; Catu, O; Cebra, D; Chajecki, Z; Chaloupka, P; Chattopadhyay, S; Chen, H F; Chen, J H; Chen, Y; Cheng, J; Cherney, M; Chikanian, A; Choi, H A; Christie, W; Coffin, J P; Cormier, T M; Cosentino, M R; Cramer, J G; Crawford, H J; Das, D; Das, S; Daugherity, M; de Moura, M M; Dedovich, T G; DePhillips, M; Derevschikov, A A; Didenko, L; Dietel, T; Djawotho, P; Dogra, S M; Dong, W J; Dong, X; Draper, J E; Du, F; Dunin, V B; Dunlop, J C; Dutta Mazumdar, M R; Eckardt, V; Edwards, W R; Efimov, L G; Emelianov, V; Engelage, J; Eppley, G; Erazmus, B; Estienne, M; Fachini, P; Fatemi, R; Fedorisin, J; Filimonov, K; Filip, P; Finch, E; Fine, V; Fisyak, Y; Fu, J; Gagliardi, C A; Gaillard, L; Gans, J; Ganti, M S; Ghazikhanian, V; Ghosh, P; Gonzalez, J E; Gorbunov, Y G; Gos, H; Grebenyuk, O; Grosnick, D; Guertin, S M; Guimaraes, K S F F; Guo, Y; Gupta, N; Gutierrez, T D; Haag, B; Hallman, T J; Hamed, A; Harris, J W; He, W; Heinz, M; Henry, T W; Hepplemann, S; Hippolyte, B; Hirsch, A; Hjort, E; Hoffmann, G W; Horner, M J; Huang, H Z; Huang, S L; Hughes, E W; Humanic, T J; Igo, G; Jacobs, P; Jacobs, W W; Jakl, P; Jia, F; Jiang, H; Jones, P G; Judd, E G; Kabana, S; Kang, K; Kapitan, J; Kaplan, M; Keane, D; Kechechyan, A; Khodyrev, V Yu; Kim, B C; Kiryluk, J; Kisiel, A; Kislov, E M; Klein, S R; Koetke, D D; Kollegger, T; Kopytine, M; Kotchenda, L; Kouchpil, V; Kowalik, K L; Kramer, M; Kravtsov, P; Kravtsov, V I; Krueger, K; Kuhn, C; Kulikov, A I; Kumar, A; Kuznetsov, A A; Lamont, M A C; Landgraf, J M; Lange, S; Lapointe, S; Laue, F; Lauret, J; Lebedev, A; Lednicky, R; Lee, C-H; Lehocka, S; Levine, M J; Li, C; Li, Q; Li, Y; Lin, G; Lindenbaum, S J; Lisa, M A; Liu, F; Liu, H; Liu, J; Liu, L; Liu, Z; Ljubicic, T; Llope, W J; Long, H; Longacre, R S; Lopez-Noriega, M; Love, W A; Lu, Y; Ludlam, T; Lynn, D; Ma, G L; Ma, J G; Ma, Y G; Magestro, D; Mahapatra, D P; Majka, R; Mangotra, L K; Manweiler, R; Margetis, S; Markert, C; Martin, L; Matis, H S; Matulenko, Yu A; McClain, C J; McShane, T S; Melnick, Yu; Meschanin, A; Miller, M L; Minaev, N G; Mioduszewski, S; Mironov, C; Mischke, A; Mishra, D K; Mitchell, J; Mohanty, B; Molnar, L; Moore, C F; Morozov, D A; Munhoz, M G; Nandi, B K; Nattrass, C; Nayak, T K; Nelson, J M; Netrakanti, P K; Nikitin, V A; Nogach, L V; Nurushev, S B; Odyniec, G; Ogawa, A; Okorokov, V; Oldenburg, M; Olson, D; Pachr, M; Pal, S K; Panebratsev, Y; Panitkin, S Y; Pavlinov, A I; Pawlak, T; Peitzmann, T; Perevoztchikov, V; Perkins, C; Peryt, W; Petrov, V A; Phatak, S C; Picha, R; Planinic, M; Pluta, J; Poljak, N; Porile, N; Porter, J; Poskanzer, A M; Potekhin, M; Potrebenikova, E; Potukuchi, B V K S; Prindle, D; Pruneau, C; Putschke, J; Rakness, G; Raniwala, R; Raniwala, S; Ray, R L; Razin, S V; Reinnarth, J; Relyea, D; Retiere, F; Ridiger, A; Ritter, H G; Roberts, J B; Rogachevskiy, O V; Romero, J L; Rose, A; Roy, C; Ruan, L; Russcher, M J; Sahoo, R; Sakrejda, I; Salur, S; Sandweiss, J; Sarsour, M; Sazhin, P S; Schambach, J; Scharenberg, R P; Schmitz, N; Schweda, K; Seger, J; Selyuzhenkov, I; Seyboth, P; Shabetai, A; Shahaliev, E; Shao, M; Sharma, M; Shen, W Q; Shimanskiy, S S; Sichtermann, E; Simon, F; Singaraju, R N; Smirnov, N; Snellings, R; Sood, G; Sorensen, P; Sowinski, J; Speltz, J; Spinka, H M; Srivastava, B; Stadnik, A; Stanislaus, T D S; Stock, R; Stolpovsky, A; Strikhanov, M; Stringfellow, B; Suaide, A A P; Sugarbaker, E; Sumbera, M; Sun, Z; Surrow, B; Swanger, M; Symons, T J M; Szanto de Toledo, A; Tai, A; Takahashi, J; Tang, A H; Tarnowsky, T; Thein, D; Thomas, J H; Timmins, A R; Timoshenko, S; Tokarev, M; Trainor, T A; Trentalange, S; Tribble, R E; Tsai, O D; Ulery, J; Ullrich, T; Underwood, D G; Van Buren, G; van der Kolk, N; van Leeuwen, M; Vander Molen, A M; Varma, R; Vasilevski, I M; Vasiliev, A N; Vernet, R; Vigdor, S E; Viyogi, Y P; Vokal, S; Voloshin, S A; Waggoner, W T; Wang, F; Wang, G; Wang, J S; Wang, X L; Wang, Y; Watson, J W; Webb, J C; Westfall, G D; Wetzler, A; Whitten, C; Wieman, H; Wissink, S W; Witt, R; Wood, J; Wu, J; Xu, N; Xu, Q H; Xu, Z; Yepes, P; Yoo, I-K; Yurevich, V I; Zhan, W; Zhang, H; Zhang, W M; Zhang, Y; Zhang, Z P; Zhao, Y; Zhong, C; Zoulkarneev, R; Zoulkarneeva, Y; Zubarev, A N; Zuo, J X

    2007-02-01

    We present the scaling properties of Lambda, Xi, and Omega in midrapidity Au+Au collisions at the Brookhaven National Laboratory Relativistic Heavy Ion Collider at sqrt[s_{NN}]=200 GeV. The yield of multistrange baryons per participant nucleon increases from peripheral to central collisions more rapidly than that of Lambda, indicating an increase of the strange-quark density of the matter produced. The strange phase-space occupancy factor gamma_{s} approaches unity for the most central collisions. Moreover, the nuclear modification factors of p, Lambda, and Xi are consistent with each other for 2

  5. Single-crystal Au microflakes modulated by amino acids and their sensing and catalytic properties.

    PubMed

    Li, Mingjie; Wu, Xiaochen; Zhou, Jiyu; Kong, Qingshan; Li, Chaoxu

    2016-04-01

    Single-crystal Au microflakes with the planar area over 10(3)μm(2) (i.e. being accessible to the human eye resolution) were synthesized in an environment-friendly route by directing two-dimensional growth of Au nanocrystals into macroscopic scales with amino acids as both reducing agents and capping agents. Side groups of amino acids were found to be a determinant parameter to tune the dimension and size of Au single crystals. The successful synthesis of Au microflakes provides an unprecedented opportunity to bridge nanotechnology and macroscopic devices, and hereby to start a new scenario of exploring their unique properties and applications in optoelectronic devices and bio-sensing fields across multiple length scales. For example, Au microflakes respond to air humidity upon depositing on films of chitin nanofibrils, and sense various physiological molecules as electrode materials of biosensors.

  6. Synthesis of gold nano-wire and nano-dumbbell shaped colloids and AuC60 nano-clusters

    NASA Astrophysics Data System (ADS)

    Landon, Preston B.; Jarvis, Brandon C.; Gilleland, Cody L.; Renfro, Tim; Gutierrez, Jose; Synowczynski, Jennifer; Hirsch, Samuel G.; Glosser, Robert

    2005-08-01

    A technique for the fabrication of colloidal gold nano-wire and nano-dumbbell shaped particles using carbon nanotubes and rod shaped viruses as templates is described. The gold (Au) encapsulation process was accomplished by the precipitation of gold chloride from aqueous solutions. When this process was conducted in the presence of hydroxylated C60, small pieces of phase-separated composites of AuC60 appeared to have formed. These nano-clusters may turn out to be large noble metal analogs of the alkali metal fullerides with the smallest geometrically possible Au aggregate consisting of 55 gold atoms. The existence of noble metal fullerene composites has been previously theorized. The alkali metal fullerides are examples of phase separated solids and have exhibited superconductivity with temperatures as high 33K. The mechanism required for the binding energy between C60 and gold has been observed to exist between C60 and many of the mirror metals (Al, Ag, Au, Cu, Ni). This binding energy is a charge transfer from the metal Fermi level into the C60 LUMO. If this bonding energy, is greater than the metals coagulation energy an Au/C60 size terminated mechanism during the formation of the gold aggregates by the adhesion of C60 to the surface is energetically favorable.

  7. Crystal structure and electronic properties of a thiolate-protected Au24 nanocluster

    NASA Astrophysics Data System (ADS)

    Das, Anindita; Li, Tao; Li, Gao; Nobusada, Katsuyuki; Zeng, Chenjie; Rosi, Nathaniel L.; Jin, Rongchao

    2014-05-01

    Solving the total structures of gold nanoclusters is of critical importance for understanding their electronic, optical and catalytic properties. Herein, we report the X-ray structure of a charge-neutral Au24(SCH2Ph-tBu)20 nanocluster. This structure features a bi-tetrahedral Au8 kernel protected by four tetrameric staple-like motifs. Electronic structure analysis is further carried out and the optical absorption spectrum is interpreted. The Au24(SCH2Ph-tBu)20, Au23(S-c-C6H11)16 and Au25(SCH2CH2Ph)18 nanoclusters constitute the first crystallographically characterized ``trio''.Solving the total structures of gold nanoclusters is of critical importance for understanding their electronic, optical and catalytic properties. Herein, we report the X-ray structure of a charge-neutral Au24(SCH2Ph-tBu)20 nanocluster. This structure features a bi-tetrahedral Au8 kernel protected by four tetrameric staple-like motifs. Electronic structure analysis is further carried out and the optical absorption spectrum is interpreted. The Au24(SCH2Ph-tBu)20, Au23(S-c-C6H11)16 and Au25(SCH2CH2Ph)18 nanoclusters constitute the first crystallographically characterized ``trio''. Electronic supplementary information (ESI) available: Experimental and supporting Fig. S1-S3. CCDC NUMBER(1000102). For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4nr01350f

  8. A theoretical study of O2 activation by the Au7-cluster on Mg(OH)2: roles of surface hydroxyls and hydroxyl defects.

    PubMed

    Jia, Chuanyi; Fan, Weiliu

    2015-11-11

    Using density functional theory (DFT) calculations, we investigated O2 activation by the Au7-cluster supported on the perfect and hydroxyl defective Mg(OH)2(0001) surface. It is revealed that hydroxyl groups on the perfect Mg(OH)2(0001) surface can not only enhance the stability of the Au7-cluster, but also help the adsorption of the O2 molecule through hydrogen-bonding interactions with the 2nd-layered interfacial Au sites. Density of states (DOS) analysis shows that the d-band centers of the 2nd-layered interfacial Au atoms are very close to the Fermi level, which thereby reduce the Pauli repulsion and promote the O2 adsorption. These two responses make the 2nd-layered interfacial Au atoms favor O2 activation. Interestingly, the surface hydrogen atoms activated by the 1st-layered Au atoms can facilitate the O2 dissociation process as well. Such a process is dynamically favorable and more inclined to occur at low temperatures compared to the direct dissociation process. Meanwhile, the hydroxyl defects of Mg(OH)2(0001) located right under the Au7-cluster can also up-shift the d-band centers of the surrounding Au atoms toward the Fermi level, enhancing its catalytic activity for O2 dissociation. In contrast, the d-band center of Au atoms surrounding the hydroxyl defect near the Au7-cluster exhibits an effective down-shift to lower energies, and therefore holds low activity. These results unveiled the roles of surface hydroxyls and hydroxyl defects on the Au/Mg(OH)2 catalyst in O2 activation and could provide a theoretical guidance for chemists to efficiently synthesize Au/hydroxide catalysts. PMID:26529519

  9. Au@TiO2 double-shelled octahedral nanocages with improved catalytic properties.

    PubMed

    Lv, Xiaoming; Zhu, Yihua; Jiang, Hongliang; Zhong, Hua; Yang, Xiaoling; Li, Chunzhong

    2014-10-28

    A novel and facile strategy has been successfully developed to synthesize uniform gold@titanium dioxide octahedral nanocages (Au@TiO2), which have a well-defined double-shelled structure with Au as the internal shell and TiO2 as the external shell. The unique Au@TiO2 double-shelled octahedral nanocages were elaborately fabricated by a Cu2O-templated strategy combining with spatially confined galvanic replacement. The formation process of these delicate hierarchical octahedral architectures is discussed in detail. The catalytic performance of the Au@TiO2 double-shelled octahedral nanocages was investigated using the reduction of 4-nitrophenol as a model reaction. The mesoporous structure of both the Au and TiO2 shells provides direct access for the reactant molecules to diffuse and subsequently interact with the Au shell. This novel catalyst shows excellent and stable activity for the catalytic reduction of 4-nitrophenol, which can be recycled for ten successive cycles of the reaction with a conversion efficiency of more than 90%. The superior catalytic activity attributes to mesoporous double shells, enhanced synergistic effects between the Au and TiO2 shells and the unique properties of the octahedral structure. More importantly, the as-obtained Au@TiO2 double-shelled octahedral nanocages also show potential applications in solar cells, organocatalysis and water splitting. PMID:25166883

  10. Some properties of ion and cluster plasma

    SciTech Connect

    Gudzenko, L.I.; Derzhiev, V.I.; Yakovlenko, S.I.

    1982-11-01

    The aggregate of problems connected with the physics of ion and cluster plasma is qualitatively considered. Such a plasma can exist when a dense gas is ionized by a hard ionizer. The conditions for the formation of an ion plasma and the difference between its characteristics and those of an ordinary electron plasma are discussed; a solvated-ion model and the distribution of the clusters with respect to the number of solvated molecules are considered. The recombination rate of the positively and negatively charged clusters is roughly estimated. The parameters of a ball-lightning plasma are estimated on the basis of the cluster model.

  11. Properties of Massive Stars in VVV Clusters

    NASA Astrophysics Data System (ADS)

    Hervé, A.; Martins, F.; Chené, A.-N.; Bouret, J.-C.; Borrissova, J.

    2015-12-01

    The evolution of massive stars is only partly understood. Observational constraints can be obtained from the study of massive stars located in young massive clusters. The ESO Public Survey VISTA Variables in the Via Lactea (VVV) discovered several new clusters hosting massive stars (Borrissova et al. [1]). We derive the stellar parameters of all targets as well as surface abundances for a subset of them. For the cluster with the largest number of objects, we establish firmly that the WN and WC stars were initially more massive than the O stars still present in the cluster.

  12. Properties of the gold-sulphur interface: from self-assembled monolayers to clusters

    NASA Astrophysics Data System (ADS)

    Bürgi, Thomas

    2015-09-01

    The gold-sulphur interface of self-assembled monolayers (SAMs) was extensively studied some time ago. More recently tremendous progress has been made in the preparation and characterization of thiolate-protected gold clusters. In this feature article we address different properties of the two systems such as their structure, the mobility of the thiolates on the surface and other dynamical aspects, the chirality of the structures and characteristics related to it and their vibrational properties. SAMs and clusters are in the focus of different communities that typically use different experimental approaches to study the respective systems. However, it seems that the nature of the Au-S interfaces in the two cases is quite similar. Recent single crystal X-ray structures of thiolate-protected gold clusters reveal staple motifs characterized by gold ad-atoms sandwiched between two sulphur atoms. This finding contradicts older work on SAMs. However, newer studies on SAMs also reveal ad-atoms. Whether this finding can be generalized remains to be shown. In any case, more and more studies highlight the dynamic nature of the Au-S interface, both on flat surfaces and in clusters. At temperatures slightly above ambient thiolates migrate on the gold surface and on clusters. Evidence for desorption of thiolates at room temperature, at least under certain conditions, has been demonstrated for both systems. The adsorbed thiolate can lead to chirality at different lengths scales, which has been shown both on surfaces and for clusters. Chirality emerges from the organization of the thiolates as well as locally at the molecular level. Chirality can also be transferred from a chiral surface to an adsorbate, as evidenced by vibrational spectroscopy.

  13. Kinetic Properties of Magnetic Decreases Observed in the Solar Wind at ~ 1 au

    NASA Astrophysics Data System (ADS)

    Lee, Ensang; Parks, George K.

    2016-04-01

    In this study, we investigate the kinetic properties of magnetic decreases observed in the solar wind at ˜1 AU using the Cluster observations. We study two different magnetic decreases: one with a short observation duration of ˜2.5 minutes and stable structure and the other with a longer observation duration of ˜40 minutes and some fluctuations and substructures. Despite the contrast in durations and magnetic structures, the velocity space distributions of ions are similar in both events. The velocity space distribution becomes more anisotropic along the direction parallel to the magnetic field, which differs from observations obtained at high heliographic latitudes. On the other hand, electrons show different features from the ions. The core component of the electrons shows similar anisotropy to the ions, though the anisotropy is much weaker. However, while ions are heated in the magnetic decreases, the core electrons are slightly cooled, especially in the perpendicular direction. The halo component does not change much in the magnetic decreases from the ambient solar wind. The strahl component is observed only in one of the magnetic decreases. The results imply that the ions and electrons in the magnetic decreases can behave differently, which should be considered for the formation mechanism of the magnetic decreases.}

  14. Magnetic and thermodynamic properties of GdCu4Au

    NASA Astrophysics Data System (ADS)

    Bashir, Aiman K.; Tchoula Tchokonté, Moise B.; Britz, Douglas; Sondezi, B. M.; Strydom, André M.

    2015-03-01

    The results of magnetic susceptibility, χ(T), magnetization, σ(μ0H), and specific heat, CP(T), for GdCu4Au are presented. The room temperature powder X-ray diffraction studies indicate a cubic MgCu4Sn - type crystal structure with space group Fbar 43m (No.216). The low field dc χ(T) data shows an antiferromagnetic - like (AFM) anomaly associated with a Néel temperature TN = 10.8 K for GdCu4Au. In the paramagnetic region above TN, χ(T) data follows the Curies - Weiss law with an effective magnetic moment μeff = 7.444(1) μB and paramagnetic Weiss temperature θP = -15.01(2) K. The experimental value of is close to the calculated value of 7.94 μB expected for the free Gd3+-ion. The field-cooled (FC) and zero-field-cooled (ZFC) χ(T) data provide evidence for the formation of spin-glass state with a freezing temperature Tf = 15 K. σ(μ0H) measured in the ordering region (below TN) shows that GdCu4Au undergoes metamagnetic transition above 0.7 T, characterized by a slight upward curvature above this field. Measurement of σ(μ0H) in the paramagnetic regions show a linear behaviour up to 0.7 T and a downward curvature at high fields. CP(T) data shows an AFM - like phase transition at TN = 10.4 K close to the phase transition observed in χ(T) results. The 4f-electron entropy reaches the value of Rln2 close to TN at 9.02 K and reaches the value of Rln(2J + 1) at T = 180 K.

  15. Antibacterial properties of Au doped polycarbonate synthesized by gamma radiation assisted diffusion method

    NASA Astrophysics Data System (ADS)

    Hareesh, K.; Deore, Avinash V.; Dahiwale, S. S.; Sanjeev, Ganesh; Kanjilal, D.; Ojha, Sunil; Dhole, N. A.; Kodam, K. M.; Bhoraskar, V. N.; Dhole, S. D.

    2015-07-01

    Gold (Au)-Polycarbonate (PC) matrix was prepared by gamma radiation assisted diffusion of Au nanoparticles in PC matrix. UV-Visible spectroscopy showed the surface plasmon resonance around 550 nm which corresponds to Au and this peak shift towards lower wavelength i.e. blue shift indicating the decrease in particle size of Au. Rutherford Backscattering (RBS) experiment confirmed the diffusion of Au in PC and depth of diffusion is found to be around 0.85 μm. X-ray Diffractogram (XRD) results also revealed the diffusion of Au in PC where the peak observed at 2θ∼38.29° which correspond to the FCC structure. Scanning Electron Microscope (SEM) images showed the hexagonal shaped Au nanoparticles and average particle size is found to be around 110 nm. These samples also showed anti-bacterial properties with both gram positive and gram negative bacteria's and revealed the inhibition of the overall growth of the bacteria with gamma dose.

  16. Core-size-dependent catalytic properties of bimetallic Au/Ag core-shell nanoparticles.

    PubMed

    Haldar, Krishna Kanta; Kundu, Simanta; Patra, Amitava

    2014-12-24

    Bimetallic core-shell nanoparticles have recently emerged as a new class of functional materials because of their potential applications in catalysis, surface enhanced Raman scattering (SERS) substrate and photonics etc. Here, we have synthesized Au/Ag bimetallic core-shell nanoparticles with varying the core diameter. The red-shifting of the both plasmonic peaks of Ag and Au confirms the core-shell structure of the nanoparticles. Transmission electron microscopy (TEM) analysis, line scan EDS measurement and UV-vis study confirm the formation of core-shell nanoparticles. We have examined the catalytic activity of these core-shell nanostructures in the reaction between 4-nitrophenol (4-NP) and NaBH4 to form 4-aminophenol (4-AP) and the efficiency of the catalytic reaction is found to be increased with increasing the core size of Au/Ag core-shell nanocrystals. The catalytic efficiency varies from 41.8 to 96.5% with varying core size from 10 to 100 nm of Au/Ag core-shell nanoparticles, and the Au100/Ag bimetallic core-shell nanoparticle is found to be 12-fold more active than that of the pure Au nanoparticles with 100 nm diameter. Thus, the catalytic properties of the metal nanoparticles are significantly enhanced because of the Au/Ag core-shell structure, and the rate is dependent on the size of the core of the nanoparticles.

  17. From the Au nano-clusters to the nanoparticles on 4H-SiC (0001)

    PubMed Central

    Li, Ming-Yu; Zhang, Quanzhen; Pandey, Puran; Sui, Mao; Kim, Eun-Soo; Lee, Jihoon

    2015-01-01

    The control over the configuration, size, and density of Au nanoparticles (NPs) has offered a promising route to control the spatial confinement of electrons and photons, as a result, Au NPs with a various configuration, size and density are witnessed in numerous applications. In this work, we investigate the evolution of self-assembled Au nanostructures on 4H-SiC (0001) by the systematic variation of annealing temperature (AT) with several deposition amount (DA). With the relatively high DAs (8 and 15 nm), depending on the AT variation, the surface morphology drastically evolve in two distinctive phases, i.e. (I) irregular nano-mounds and (II) hexagonal nano-crystals. The thermal energy activates adatoms to aggregate resulting in the formation of self-assembled irregular Au nano-mounds based on diffusion limited agglomeration at comparatively low annealing temperature, which is also accompanied with the formations of hillocks and granules due to the dewetting of Au films and surface reordering. At high temperature, hexagonal Au nano-crystals form with facets along {111} and {100} likely due to anisotropic distribution of surface energy induced by the increased volume of NPs. With the small DA (3 nm), only dome shaped Au NPs are fabricated along with the variation of AT from low to elevated temperature. PMID:26354098

  18. From the Au nano-clusters to the nanoparticles on 4H-SiC (0001).

    PubMed

    Li, Ming-Yu; Zhang, Quanzhen; Pandey, Puran; Sui, Mao; Kim, Eun-Soo; Lee, Jihoon

    2015-01-01

    The control over the configuration, size, and density of Au nanoparticles (NPs) has offered a promising route to control the spatial confinement of electrons and photons, as a result, Au NPs with a various configuration, size and density are witnessed in numerous applications. In this work, we investigate the evolution of self-assembled Au nanostructures on 4H-SiC (0001) by the systematic variation of annealing temperature (AT) with several deposition amount (DA). With the relatively high DAs (8 and 15 nm), depending on the AT variation, the surface morphology drastically evolve in two distinctive phases, i.e. (I) irregular nano-mounds and (II) hexagonal nano-crystals. The thermal energy activates adatoms to aggregate resulting in the formation of self-assembled irregular Au nano-mounds based on diffusion limited agglomeration at comparatively low annealing temperature, which is also accompanied with the formations of hillocks and granules due to the dewetting of Au films and surface reordering. At high temperature, hexagonal Au nano-crystals form with facets along {111} and {100} likely due to anisotropic distribution of surface energy induced by the increased volume of NPs. With the small DA (3 nm), only dome shaped Au NPs are fabricated along with the variation of AT from low to elevated temperature.

  19. From the Au nano-clusters to the nanoparticles on 4H-SiC (0001).

    PubMed

    Li, Ming-Yu; Zhang, Quanzhen; Pandey, Puran; Sui, Mao; Kim, Eun-Soo; Lee, Jihoon

    2015-01-01

    The control over the configuration, size, and density of Au nanoparticles (NPs) has offered a promising route to control the spatial confinement of electrons and photons, as a result, Au NPs with a various configuration, size and density are witnessed in numerous applications. In this work, we investigate the evolution of self-assembled Au nanostructures on 4H-SiC (0001) by the systematic variation of annealing temperature (AT) with several deposition amount (DA). With the relatively high DAs (8 and 15 nm), depending on the AT variation, the surface morphology drastically evolve in two distinctive phases, i.e. (I) irregular nano-mounds and (II) hexagonal nano-crystals. The thermal energy activates adatoms to aggregate resulting in the formation of self-assembled irregular Au nano-mounds based on diffusion limited agglomeration at comparatively low annealing temperature, which is also accompanied with the formations of hillocks and granules due to the dewetting of Au films and surface reordering. At high temperature, hexagonal Au nano-crystals form with facets along {111} and {100} likely due to anisotropic distribution of surface energy induced by the increased volume of NPs. With the small DA (3 nm), only dome shaped Au NPs are fabricated along with the variation of AT from low to elevated temperature. PMID:26354098

  20. Au25 Clusters as Electron-Transfer Catalysts Induced the Intramolecular Cascade Reaction of 2-nitrobenzonitrile

    PubMed Central

    Chong, Hanbao; Li, Peng; Wang, Shuxin; Fu, Fangyu; Xiang, Ji; Zhu, Manzhou; Li, Yadong

    2013-01-01

    Design of atomically precise metal nanocluster catalysts is of great importance in understanding the essence of the catalytic reactions at the atomic level. Here, for the first time, Au25z nanoslusters were employed as electron transfer catalysts to induce an intramolecular cascade reaction at ambient conditions and gave rise to high conversion (87%) and selectivity (96%). Electron spin-resonance spectra indeed confirmed the consecutive electron transfer process and the formation of N radical. UV-vis absorption spectra also verified Au25z was intact after the catalytic circle. Our research may open up wide opportunities for extensive organic reactions catalyzed by Au25z. PMID:24225495

  1. Temperature influence on microstructure and optical properties of TiO2-Au thin films

    NASA Astrophysics Data System (ADS)

    Lahmar, A.; Benchaabane, A.; Aderdour, M.; Zeinert, A.; Es-Souni, M.

    2016-02-01

    TiO2-Au thin films were deposited on quartz substrate using sol-gel technique. The influence of the annealing temperature on microstructure and optical properties was examined. SEM micrographs showed a homogeneous distribution of Au nanoparticles when the annealing temperature is increased. X-ray diffraction and Raman spectroscopy allowed the identification of the anatase phase at 500 °C that persisted up to 800 °C. Optical spectra showed the presence of localized plasmon resonance as a result of the presence of Au nanoparticles; the loci of the absorption peaks were found to depend on the annealing temperature. The effective medium model was used to describe the spectrophotometric measurements. Numerical calculations permitted the determination of optical constants. The band gap E g of TiO2-Au thin films was found to decrease from 3.21 to 2.71 eV with increasing annealing temperature.

  2. Properties of young clusters near reflection nebulae

    NASA Technical Reports Server (NTRS)

    Sellgren, K.

    1983-01-01

    Near infrared observations in the reflection nebulae NGC 7023, 2023, and 2068 are used to study clusters of young stars found associated with these nebulae. At least 30% to 60% of these stars are pre-main sequence objects, as indicated by their infrared excesses, hydrogen line emission, or irregular variability. The spatial distributions and observed luminosity functions of these young open clusters are derived, and the inferred mass function and star formation efficiencies are discussed.

  3. Improvement on electrical conductivity and electron field emission properties of Au-ion implanted ultrananocrystalline diamond films by using Au-Si eutectic substrates

    SciTech Connect

    Sankaran, K. J.; Sundaravel, B.; Tai, N. H. E-mail: inanlin@mail.tku.edu.tw; Lin, I. N. E-mail: inanlin@mail.tku.edu.tw

    2015-08-28

    In the present work, Au-Si eutectic layer was used to enhance the electrical conductivity/electron field emission (EFE) properties of Au-ion implanted ultrananocrystalline diamond (Au-UNCD) films grown on Si substrates. The electrical conductivity was improved to a value of 230 (Ω cm){sup −1}, and the EFE properties was enhanced reporting a low turn-on field of 2.1 V/μm with high EFE current density of 5.3 mA/cm{sup 2} (at an applied field of 4.9 V/μm) for the Au-UNCD films. The formation of SiC phase circumvents the formation of amorphous carbon prior to the nucleation of diamond on Si substrates. Consequently, the electron transport efficiency of the UNCD-to-Si interface increases, thereby improving the conductivity as well as the EFE properties. Moreover, the salient feature of these processes is that the sputtering deposition of Au-coating for preparing the Au-Si interlayer, the microwave plasma enhanced chemical vapor deposition process for growing the UNCD films, and the Au-ion implantation process for inducing the nanographitic phases are standard thin film preparation techniques, which are simple, robust, and easily scalable. The availability of these highly conducting UNCD films with superior EFE characteristics may open up a pathway for the development of high-definition flat panel displays and plasma devices.

  4. Computational design of peptide-Au cluster probe for sensitive detection of αIIbβ3 integrin

    NASA Astrophysics Data System (ADS)

    Zhao, Lina; Zhai, Jiao; Zhang, Xuejie; Gao, Xueyun; Fang, Xiaohong; Li, Jingyuan

    2016-02-01

    We have designed a novel peptide-Au cluster probe to specifically bind to αIIbβ3 integrin. As indicated by molecular dynamics (MD) simulations, the binding mode of the native ligand of αIIbβ3 integrin, γC peptide, can be realized by the designed probe. More importantly, the peptide-Au probe can provide multiple coating peptides to form additional salt bridges with protein, and the binding stability of the probe is comparable to the native ligand. The designed probe was then successfully synthesized. The specific binding in a cellular environment was validated by colocalization analysis of confocal microscopy. In addition, the binding affinity was confirmed by atomic force microscopy (AFM) based single molecule force spectroscopy. Our results suggest the combination of computational design and experimental verification can be a useful strategy for the development of nanoprobes.We have designed a novel peptide-Au cluster probe to specifically bind to αIIbβ3 integrin. As indicated by molecular dynamics (MD) simulations, the binding mode of the native ligand of αIIbβ3 integrin, γC peptide, can be realized by the designed probe. More importantly, the peptide-Au probe can provide multiple coating peptides to form additional salt bridges with protein, and the binding stability of the probe is comparable to the native ligand. The designed probe was then successfully synthesized. The specific binding in a cellular environment was validated by colocalization analysis of confocal microscopy. In addition, the binding affinity was confirmed by atomic force microscopy (AFM) based single molecule force spectroscopy. Our results suggest the combination of computational design and experimental verification can be a useful strategy for the development of nanoprobes. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr09175f

  5. Probing the Structures and Electronic Properties of Dual-Phosphorus-Doped Gold Cluster Anions (AunP-2, n = 1–8): A Density functional Theory Investigation

    SciTech Connect

    Xu, Kang-Ming; Huang, Teng; Liu, Yi-Rong; Jiang, Shuai; Zhang, Yang; Lv, Yu-Zhou; Gai, Yan-Bo; Huang, Wei

    2015-07-29

    The geometries of gold clusters doped with two phosphorus atoms, (AunP-2, n = 1–8) were investigated using density functional theory (DFT) methods. Various two-dimensional (2D) and three-dimensional (3D) structures of the doped clusters were studied. The results indicate that the structures of dual-phosphorus-doped gold clusters exhibit large differences from those of pure gold clusters with small cluster sizes. In our study, as for Au6P-2, two cis–trans isomers were found. The global minimum of Au8P-2 presents a similar configuration to that of Au-20, a pyramid-shaped unit, and the potential novel optical and catalytic properties of this structure warrant further attention. The higher stability of AunP-2 clusters relative to Au-n+2 (n = 1–8) clusters was verified based on various energy parameters, and the results indicate that the phosphorus atom can improve the stabilities of the gold clusters. We then explored the evolutionary path of (n = 1–8) clusters. We found that AunP-2 clusters exhibit the 2D–3D structural transition at n = 6, which is much clearer and faster than that of pure gold clusters and single-phosphorus-doped clusters. The electronic properties of AunP-2 (n = 1–8) were then investigated. The photoelectron spectra provide additional fundamental information on the structures and molecular orbitals shed light on the evolution of AunP-2 (n = 1–8). Natural bond orbital (NBO) described the charge distribution in stabilizing structures and revealed the strong relativistic effects of the gold atoms.

  6. Tailoring the Electronic and Catalytic Properties of Au25 Nanoclusters via Ligand Engineering.

    PubMed

    Li, Gao; Abroshan, Hadi; Liu, Chong; Zhuo, Shuo; Li, Zhimin; Xie, Yan; Kim, Hyung J; Rosi, Nathaniel L; Jin, Rongchao

    2016-08-23

    To explore the electronic and catalytic properties of nanoclusters, here we report an aromatic-thiolate-protected gold nanocluster, [Au25(SNap)18](-) [TOA](+), where SNap = 1-naphthalenethiolate and TOA = tetraoctylammonium. It exhibits distinct differences in electronic and catalytic properties in comparison with the previously reported [Au25(SCH2CH2Ph)18](-), albeit their skeletons (i.e., Au25S18 framework) are similar. A red shift by ∼10 nm in the HOMO-LUMO electronic absorption peak wavelength is observed for the aromatic-thiolate-protected nanocluster, which is attributed to its dilated Au13 kernel. The unsupported [Au25(SNap)18](-) nanoclusters show high thermal and antioxidation stabilities (e.g., at 80 °C in the present of O2, excess H2O2, or TBHP) due to the effects of aromatic ligands on stabilization of the nanocluster's frontier orbitals (HOMO and LUMO). Furthermore, the catalytic activity of the supported Au25(SR)18/CeO2 (R = Nap, Ph, CH2CH2Ph, and n-C6H13) is examined in the Ullmann heterocoupling reaction between 4-methyl-iodobenzene and 4-nitro-iodobenzene. Results show that the activity and selectivity of the catalysts are largely influenced by the chemical nature of the protecting thiolate ligands. This study highlights that the aromatic ligands not only lead to a higher conversion in catalytic reaction but also markedly increase the yield of the heterocoupling product (4-methyl-4'-nitro-1,1'-biphenyl). Through a combined approach of experiment and theory, this study sheds light on the structure-activity relationships of the Au25 nanoclusters and also offers guidelines for tailoring nanocluster properties by ligand engineering for specific applications. PMID:27442235

  7. The IC1396N proto-cluster at a scale of ~250 AU

    NASA Astrophysics Data System (ADS)

    Neri, R.; Fuente, A.; Ceccarelli, C.; Caselli, P.; Johnstone, D.; van Dishoeck, E. F.; Wyrowski, F.; Tafalla, M.; Lefloch, B.; Plume, R.

    2007-06-01

    Aims:We investigate the mm-morphology of IC 1396 N with unprecedented spatial resolution to analyze its dust and molecular gas properties, and draw comparisons with objects of similar mass. Methods: We have carried out sensitive observations in the most extended configurations of the IRAM Plateau de Bure interferometer, to map the thermal dust emission at 3.3 and 1.3 mm, and the emission from the J=13_k→ 12k hyperfine transitions of methyl cyanide (CH3CN). Results: We unveil the existence of a sub-cluster of hot cores in IC 1396 N, distributed in a direction perpendicular to the emanating outflow. The cores are embedded in a common envelope of extended and diffuse dust emission. We find striking differences in the dust properties of the cores (β≃ 0) and the surrounding envelope (β≃ 1), very likely testifying to differences in the formation and processing of dust material. The CH3CN emission peaks towards the most massive hot core and is marginally extended in the outflow direction. Based on observations obtained at the IRAM Plateau de Bure Interferometer (PdBI). IRAM is funded by the Centre Nationale de la Recherche Scientifique (France), the Max-Planck Gesellschaft (Germany), and the Instituto Geográfico Nacional (Spain).

  8. Integrated spectral properties of 7 galactic open clusters

    NASA Astrophysics Data System (ADS)

    Ahumada, A. V.; Clariá, J. J.; Bica, E.; Piatti, A. E.

    2000-01-01

    This paper presents flux-calibrated integrated spectra in the range 3600-9000 Ä for 7 concentrated, relatively populous Galactic open clusters. We perform simultaneous estimates of age and foreground interstellar reddening by comparing the continuum distribution and line strengths of the cluster spectra with those of template cluster spectra with known parameters. For five clusters these two parameters have been determined for the first time (Ruprecht 144, BH 132, Pismis 21, Lyng\\aa 11 and BH 217), while the results here derived for the remaining two clusters (Hogg 15 and Melotte 105) show very good agreement with previous studies based mainly on colour-magnitude diagrams. We also provide metallicity estimates for six clusters from the equivalent widths of CaII triplet and TiO features. The present cluster sample improves the age resolution around solar metal content in the cluster spectral library for population synthesis. We compare the properties of the present sample with those of clusters in similar directions. Hogg 15 and Pismis 21 are among the most reddened clusters in sectors centered at l = 270o and l = 0o, respectively. Besides, the present results would favour an important dissolution rate of star clusters in these zones. Based on observations made at Complejo Astronómico El Leoncito, which is operated under agreement between the Consejo Nacional de Investigaciones Científicas y Técnicas de la República Argentina and the National Universities of La Plata, Córdoba and San Juan, Argentina.

  9. Prediction of Solvent Physical Properties using the Hierarchical Clustering Method

    EPA Science Inventory

    Recently a QSAR (Quantitative Structure Activity Relationship) method, the hierarchical clustering method, was developed to estimate acute toxicity values for large, diverse datasets. This methodology has now been applied to the estimate solvent physical properties including sur...

  10. Vibrational properties at the ordered metallic surface alloy system Au(110)-1×2-Pd

    NASA Astrophysics Data System (ADS)

    Kheffache, Sedik; Chadli, Rabah; Khater, Antoine

    2016-06-01

    We present a calculation for the vibrational properties of the ordered surface alloy Au(110)-1×2-Pd on a crystalline substrate of Au. The surface phonon dispersion curves and the local vibrations densities of states (LDOS) are calculated in the harmonic approximation for the system, using the phase field matching theory (PFMT) method and associated real space Green’s functions. In particular, it is shown that the surface alloy presents optic vibrational modes above the Au bulk bands, along the directions of high-symmetry ΓX¯, XS¯, SY¯ and Y Γ¯ of the corresponding two-dimensional Brillouin zone. Measurements of the surface phonon dispersion branches can hence be made by different techniques such as helium atom scattering (HAS) to compare with. The calculated LDOS for Au and Pd atomic sites in the four top surface atomic layers span a wider range of frequencies than those for the individual Au(110) or Pd(110) metallic surfaces. These LDOS provide a spectral signature for the progressive transition from the surface dynamics to that of the Au crystal bulk. Knowledge of these LDOS for the surface alloy can also serve as an input for modeling the diffusion and reaction rates of chemical species at its surface.

  11. Necklace-shaped Au-Ag nanoalloys: laser-assisted synthesis and nonlinear optical properties

    NASA Astrophysics Data System (ADS)

    Jafarkhani, P.; Torkamany, M. J.; Dadras, S.; Chehrghani, A.; Sabbaghzadeh, J.

    2011-06-01

    Here in this paper, necklace-shaped Au-Ag nanoalloys (NAs) have been synthesized by a laser-based approach. A chain of Ag nanoparticles (NPs), which were joined together with Au junctions, was formed upon copper vapor laser (CVL) irradiation of a colloidal mixture of Ag and Au NPs; while the corresponding NPs were separately provided by laser ablation of gold and silver targets in deionized water by a 1064 nm Q-switched Nd:YAG laser. Dependence of the NAs development process on the CVL irradiation time in three distinct stages of as-mixed, nucleation and complete formation has been systematically studied by UV-vis optical absorption spectroscopy analysis as well as by transmission electron microscopy (TEM), which was exploited to visually confirm the NAs evolution through the process. Furthermore, the x-ray photoelectron spectroscopy (XPS) technique was accurately employed to determine the synthesized alloy content. On the other hand, using the open-and closed-aperture Z-scan technique, the nonlinear absorption (NLA) as well as nonlinear refraction (NLR) changes in Au-Ag NAs were investigated through their formation. The deduced results from the nonlinear optical properties of the colloidal NAs in the mentioned stages were interpreted considering the spectroscopic and microscopic observations. The total change of individual Au and Ag NPs saturable absorption (SA) into the reverse saturable absorption (RSA) behavior was concluded through the evolution into Au-Ag NAs.

  12. Properties of small Ar sub N-1 K/+/ ionic clusters

    NASA Technical Reports Server (NTRS)

    Etters, R. D.; Danilowicz, R.; Dugan, J.

    1977-01-01

    A self-consistent formalism is developed that, based upon a many-body potential, dynamically determines the thermodynamic properties of ionic clusters without an a priori designation of the equilibrium structures. Aggregates consisting of a single closed shell K(+) ion and N-1 isoelectronic argon atoms were studied. The clusters form crystallites at low temperatures, and melting transitions and spontaneous dissociations are indicated. The results confirm experimental evidence that shows that ionic clusters become less stable with increasing N. The crystallite structures formed by four different clusters are isosceles triangle, skewed form, octahedron with ion in the middle, and icosahedron with the ion in the middle.

  13. Differences in intermediate structures and electronic states associated with oxygen adsorption onto Pt, Cu, and Au clusters as oxygen reduction catalysts

    NASA Astrophysics Data System (ADS)

    Morishita, Tetsunori; Ueno, Tomonaga; Panomsuwan, Gasidit; Hieda, Junko; Bratescu, Maria Antoaneta; Saito, Nagahiro

    2016-10-01

    We used ab initio molecular orbital (MO) calculations to study the differences in the intermediate structures and the electronic states involved in the adsorption of O2 onto 13-atom metal clusters of Pt, Cu, and Au. Additionally, the conditions required for the electrocatalytic oxygen reduction reaction (ORR) on the Pt, Cu, and Au clusters were investigated and discussed. The intermediates involved in O2 adsorption onto Pt, Cu, and Au were found to be (Pt-O)-(Pt-O), Cu-O, and Au-O2, respectively. The differences in the O2 adsorption intermediates is explained on the basis of our analysis of the projected density of state (PDOS) area of the new MOs produced from a mixture of the 2pπ * orbitals of O2 and the d orbitals of the metal clusters. The formation of the (Pt-O)-(Pt-O) intermediate after the adsorption of O2 onto the Pt cluster is attributed to the emergence of an antibonding orbital above the Fermi level. Thus, this electronic state can lead to the decomposition and desorption of O2 molecules, thereby promoting the high-activity level of ORR. For the Cu cluster, a new antibonding orbital was observed below the Fermi level. Moreover, the Cu cluster surface can only promote O2 decomposition and not O2 desorption due to the formation of copper oxides. For the Au cluster, no new MOs related to 2pπ * orbitals of O2 appeared because O2 was molecularly adsorbed, implying that the Au cluster is an inefficient ORR catalyst.

  14. Properties of He clustering in α-Fe grain boundaries

    NASA Astrophysics Data System (ADS)

    Zhang, Lei; Fu, Chu-Chun; Hayward, Erin; Lu, Guang-Hong

    2015-04-01

    Classical molecular dynamics and density functional theory calculations are performed to study the impact of two distinct Fe grain boundaries (GBs) on the clustering properties of helium (He) and the possible He effect on GB decohesion. Several He concentrations are considered. Common properties of He clustering are found for the both GBs, which are visibly different from the bcc bulk. In particular, He clusters in the GBs are always elongated in the directions parallel to the interface and contracted in the direction normal to the GB plane, while they are isotropic in the bcc bulk. When the He number in the clusters is sufficiently large, the strong local pressure promotes the occurrence of loop punching, which is easier to trigger in the GBs than in the bulk, resulting in a lower He-to-vacancy ratio in the GB clusters. The emitted self-interstitial atoms (SIAs) can more easily dissociate from the clusters in the GBs than in the bulk, leading to relatively lower local pressures around the clusters in the GBs, and facilitating the clusters growth. He is found to decrease GB cohesion, and the embrittling effect of He increases with its concentration. But interestingly, this effect decreases with He clustering. The present findings are fully compatible with existing experimental evidence, for instance, for a stronger GB embrittlement due to He at rather low temperatures than at higher temperatures.

  15. OPEN CLUSTERS AS PROBES OF THE GALACTIC MAGNETIC FIELD. I. CLUSTER PROPERTIES

    SciTech Connect

    Hoq, Sadia; Clemens, D. P. E-mail: clemens@bu.edu

    2015-10-15

    Stars in open clusters are powerful probes of the intervening Galactic magnetic field via background starlight polarimetry because they provide constraints on the magnetic field distances. We use 2MASS photometric data for a sample of 31 clusters in the outer Galaxy for which near-IR polarimetric data were obtained to determine the cluster distances, ages, and reddenings via fitting theoretical isochrones to cluster color–magnitude diagrams. The fitting approach uses an objective χ{sup 2} minimization technique to derive the cluster properties and their uncertainties. We found the ages, distances, and reddenings for 24 of the clusters, and the distances and reddenings for 6 additional clusters that were either sparse or faint in the near-IR. The derived ranges of log(age), distance, and E(B−V) were 7.25–9.63, ∼670–6160 pc, and 0.02–1.46 mag, respectively. The distance uncertainties ranged from ∼8% to 20%. The derived parameters were compared to previous studies, and most cluster parameters agree within our uncertainties. To test the accuracy of the fitting technique, synthetic clusters with 50, 100, or 200 cluster members and a wide range of ages were fit. These tests recovered the input parameters within their uncertainties for more than 90% of the individual synthetic cluster parameters. These results indicate that the fitting technique likely provides reliable estimates of cluster properties. The distances derived will be used in an upcoming study of the Galactic magnetic field in the outer Galaxy.

  16. Evaluation of gas-sensing properties of ZnO nanostructures electrochemically doped with Au nanophases

    PubMed Central

    Penza, Michele; Alvisi, Marco; Di Franco, Cinzia; Palmisano, Francesco; Torsi, Luisa

    2016-01-01

    Summary A one-step electrochemical method based on sacrificial anode electrolysis (SAE) was used to deposit stabilized gold nanoparticles (Au NPs) directly on the surface of nanostructured ZnO powders, previously synthesized through a sol–gel process. The effect of thermal annealing temperatures (300 and 550 °C) on chemical, morphological, and structural properties of pristine and Au-doped ZnO nancomposites (Au@ZnO) was investigated. Transmission and scanning electron microscopy (TEM and SEM), as well as X-ray photoelectron spectroscopy (XPS), revealed the successful deposition of nanoscale gold on the surface of spherical and rod-like ZnO nanostructures, obtained after annealing at 300 and 550 °C, respectively. The pristine ZnO and Au@ZnO nanocomposites are proposed as active layer in chemiresistive gas sensors for low-cost processing. Gas-sensing measurements towards NO2 were collected at 300 °C, evaluating not only the Au-doping effect, but also the influence of the different ZnO nanostructures on the gas-sensing properties. PMID:26925349

  17. The effect of alkali metal on the surface properties of potassium doped Au-Beta zeolites

    SciTech Connect

    Sobczak, Izabela; Rydz, Michal; Ziolek, Maria

    2013-02-15

    Graphical abstract: Display Omitted Highlights: ► Interaction of gold with K leads to the change of electronic state and redox properties of gold. ► The amount of potassium incorporated into Au-zeolites determines the size of gold particles. ► K(0.2 wt.%)/Au-Beta exhibits the best performance in decomposition of N{sub 2}O and removal of Bu{sub 2}S. -- Abstract: Beta zeolite was applied as support for gold introduced by gold-precipitation method and potassium added by impregnation or adsorption. The effect of zeolite composition and the amount of potassium introduced on the surface properties of the final materials was considered. Moreover, the interaction of gold and potassium species was found to be related to the adsorptive and catalytic behaviour of zeolites in NO reduction with propene and deodorization. K/Au-Beta(Impregnated) exhibits the best performance in the above mentioned processes because of the small gold particles (between 2 and 5 nm) and interaction of gold with potassium species leading to the change of electronic properties of the surface (the appearance of cationic gold species). Potassium added as a promoter improves the catalytic properties of Au-zeolite in N{sub 2}O decomposition and also in deodorization (increase of the ability to dibutyl sulphide oxidation). The catalysts prepared were characterized by XRD, XPS, UV–vis, TEM, pyridine adsorption combined with FTIR and test reaction (2-propanol transformation).

  18. Chemically induced magnetism in atomically precise gold clusters.

    PubMed

    Krishna, Katla Sai; Tarakeshwar, Pilarisetty; Mujica, Vladimiro; Kumar, Challa S S R

    2014-03-12

    Comparative theoretical and experimental investigations are reported into chemically induced magnetism in atomically-precise, ligand-stabilized gold clusters Au25 , Au38 and Au55 . The results indicate that [Au25 (PPh3 )10 (SC12 H25 )5 Cl2 ](2+) and Au38 (SC12 H25 )24 are diamagnetic, Au25 (SC2 H4 Ph)18 is paramagnetic, and Au55 (PPh3 )12 Cl6 , is ferromagnetic at room temperature. Understanding the magnetic properties resulting from quantum size effects in such atomically precise gold clusters could lead to new fundamental discoveries and applications.

  19. Electrostatic assembles and optical properties of Au CdTe QDs and Ag/Au CdTe QDs

    NASA Astrophysics Data System (ADS)

    Yang, Dongzhi; Wang, Wenxing; Chen, Qifan; Huang, Yuping; Xu, Shukun

    2008-09-01

    Au-CdTe and Ag/Au-CdTe assembles were firstly investigated through the static interaction between positively charged cysteamine-stabilized CdTe quantum dots (QDs) and negatively charged Au or core/shell Ag/Au nano-particles (NCs). The CdTe QDs synthesized in aqueous solution were capped with cysteamine which endowed them positive charges on the surface. Both Au and Ag/Au NCs were prepared through reducing precursors with gallic acid obtained from the hydrolysis of natural plant poly-phenols and favored negative charges on the surface of NCs. The fluorescence spectra of CdTe QDs exhibited strong quenching with the increase of added Au or Ag/Au NCs. Railey resonance scattering spectra of Au or Ag/Au NCs increased firstly and decreased latter with the concentration of CdTe QDs, accompanied with the solution color changing from red to purple and colorless at last. Experimental results on the effects of gallic acid, chloroauric acid tetrahydrate and other reagents demonstrated the static interaction occurred between QDs and NCs. This finding reveals the possibilities to design and control optical process and electromagnetic coupling in hybrid structures.

  20. Tailoring the electrical properties of MoS2 field effect transistors by depositing Au nanoparticles and alkanethiol molecules.

    PubMed

    Cho, Kyungjune; Jeong, Hyunhak; Kim, Tae-Young; Pak, Jinsu; Kim, Jae-Keun; Choi, Barbara Yuri; Lee, Takhee

    2016-05-11

    We fabricated and characterized MoS2 field effect transistors. First, we measured the electrical properties of MoS2 field effect transistors (FETs) that were made with mechanically exfoliated MoS2 flakes. Then, we deposited Au nanoparticles on the MoS2 channel and measured the electrical properties. We observed whether the source-drain current increased or decreased after the Au particles were deposited. The deposited Au particles either formed an extra current path and increased the current or behaved as charge-withdrawing sites and decreased the current. Next, we deposited alkanethiol molecules on the Au particles to reduce the work function of the Au. Alkanethiol molecules are known to form a self-assembled monolayer on the Au surface, and the electric dipole moment of the molecules causes the work function of the Au to decrease. Au particles can capture electrons from the MoS2 channel due to their high work function. However, the decreased work function of the Au particles subjected to alkanethiol treatment could cause captured electrons to be released from the Au particles to MoS2. Therefore, the current increased after alkanethiol treatment. This study may provide useful methods to utilize surface treatments with particles and molecules to tailor the electrical properties of MoS2-based FETs.

  1. Gold as hydrogen: Structural and electronic properties and chemical bonding in Si3Au3+/0/- and comparisons to Si3H3+/0/-

    NASA Astrophysics Data System (ADS)

    Kiran, Boggavarapu; Li, Xi; Zhai, Hua-Jin; Wang, Lai-Sheng

    2006-10-01

    A single Au atom has been shown to behave like H in its bonding to Si in several mono- and disilicon gold clusters. In the current work, we investigate the Au /H analogy in trisilicon gold clusters, Si3Au3+/0/-. Photoelectron spectroscopy and density functional calculations are combined to examine the geometric and electronic structure of Si3Au3-. We find that there are three isomers competing for the ground state of Si3Au3- as is the case for Si3H3-. Extensive structural searches show that the potential energy surfaces of the trisilicon gold clusters (Si3Au3-, Si3Au3, and Si3Au3+) are similar to those of the corresponding silicon hydrides. The lowest energy isomers for Si3Au3- and Si3Au3 are structurally similar to a Si3Au four-membered ring serving as a common structural motif. For Si3Au3+, the 2π aromatic cyclotrisilenylium auride ion, analogous to the aromatic cyclotrisilenylium ion (Si3H3+), is the most stable species. Comparison of the structures and chemical bonding between Si3Au3+/0/- and the corresponding silicon hydrides further extends the isolobal analogy between Au and H.

  2. First principles calculation of the structural, electronic, and magnetic properties of Au-Pd atomic chains

    SciTech Connect

    Dave, Mudra R.; Sharma, A. C.

    2015-06-24

    The structural, electronic and magnetic properties of free standing Au-Pd bimetallic atomic chain is studied using ab-initio method. It is found that electronic and magnetic properties of chains depend on position of atoms and number of atoms. Spin polarization factor for different atomic configuration of atomic chain is calculated predicting a half metallic behavior. It suggests a total spin polarised transport in these chains.

  3. Cluster observations on linear magnetic decreases in the solar wind at 1 AU

    NASA Astrophysics Data System (ADS)

    Xiao, T.; Shi, Q.; Tian, A.; Fu, S.; Pu, Z.; Zong, Q.; Sun, W.; Lucek, E. A.; Reme, H.

    2013-12-01

    Magnetic decreases (MDs) are structures observed in interplanetary space with significant decreases in the magnetic field magnitude, of which the events with no or little change in the field direction are linear magnetic decreases (LMDs). Xiao et al., (2010) have reported that the geometrical shape of LMDs observed in the solar wind at 1 AU was consistent with rotational ellipsoid, and the occurrence rate was about 3.7 LMDs/d. It was found that not only the occurrence rate but also the geometrical shape of LMDs had no significant change from 0.72 AU to 1 AU in comparison with Zhang et al., (2008)'s results, which may infer that most of LMDs observed at 1 AU were formed and fully developed before 0.72 AU. Recently, we have focused on the magnetic field and plasma (e.g. ion density and velocity) characteristics of those LMD structures observed during the period of 2001 to 2009. Compared with the average solar wind condition, it is shown that the LMDs prefer to be observed in the region with relatively lower magnetic field magnitude, higher ion density, larger plasma β (ratio of the thermal pressure to the magnetic pressure) and slower solar wind velocity. We also investigated the LMDs which located in the interplanetary coronal mass ejections (ICME) or the sheath of the ICME. It is found that the events related to ICMEs could account for more than 20% of LMDs during solar maximum. Therefore, the ICME should be an important source of the LMDs during the solar maximum. However, other mechanisms during the solar minimum may be more important, because the occurrence rate of LMDs during the solar minimum is higher than that of the solar maximum. We also calculate the propagation speed of the structures in the solar wind frame to infer the generation mechanism of these structures.

  4. Configurations and magnetic properties of Mn-B binary clusters

    NASA Astrophysics Data System (ADS)

    Cui-Ju, FENG; Bin-Zhou, MI

    2016-05-01

    We investigate the structures and magnetic properties of boron-doped manganese clusters using first-principle density functional theory. We arrive at the lowest energy structures for clusters by simultaneously optimizing the cluster geometries, total spins, and relative orientations of individual atomic moments. For MnnB (n=2-12) clusters, the theoretical results indicate that the B atom prefers the surface site for all the lowest-energy structures except Mn10B cluster. The doped B atom enhances the stability of pure Mnn cluster. We also have studied the magnetic behavior of Mn-B clusters in the size range. Based on the analysis of the different magnetic behavior of boron-doped manganese clusters, we have further studied Mn9B2 and Mn8B3 clusters and it indicates that the doping of non-magnetism B element can induce all the Mn atoms align ferromagnetic coupling. Furthermore, a stable pearl necklace nanowire ([Mn8B3]n→∞) which retains the ferromagnetic ordering of all the manganese atoms has been predicted.

  5. Statistical distribution of single atoms and clusters of supported Au catalyst analyzed by global high-resolution HAADF-STEM observation with morphological image-processing operation.

    PubMed

    Yamamoto, Yuta; Arai, Shigeo; Esaki, Akihiko; Ohyama, Junya; Satsuma, Atsushi; Tanaka, Nobuo

    2014-06-01

    We have developed a quantitative particle size analytical method at the single atomic level employing electron microscopy and image processing for the investigation of supported metal catalysts. In the present study, a supported gold (Au) catalyst containing sub-nano clusters and individual atoms was globally observed by high-resolution high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) using spherical aberration (Cs)-corrected TEM. To fully extract structural information of the Au clusters and individual atoms from the HAADF-STEM images, a morphological image-processing operation was applied. The resulting mean particle size was in good agreement with particle sizes estimated from average information provided by X-ray absorption fine structure analysis. It is demonstrated that the present HAADF-STEM image analysis gives a quantitative particle size distribution measurement of supported Au clusters and individual atoms.

  6. The comprehensive evaluation of the structural and functional properties of the gas- statically treated Au-CdZnTe-Au structures for X- and gamma-ray detectors

    NASA Astrophysics Data System (ADS)

    Nasieka, Iu.; Strelchuk, V.; Boyko, M.; Rybka, A.; Kutniy, V.; Nakonechnyj, D.

    2015-08-01

    The influence of the gas-static processing on the optical, structural and electrophysical properties of Au-CdZnTe-Au structures, used in X- and gamma-ray detectors, was investigated. The processing, which is described in detail in the experimental part, was done in a laboratory-scale setup "GAUS-4/2000-35" with the following process parameters: pressure=0.32±0.02 GPa, temperature ~170 °C, time=2 h. The influence of the mentioned processing on the photoluminescence, the Raman scattering, the electric resistance, the I-V characteristics and the spectrometric parameters of the Au-CdZnTe-Au structures was determined. The physical mechanisms, through which the gas-static processing induces changes in the structural and functional properties, were analyzed. It was observed that the gas-static processing (with the above-mentioned process parameters) of the Au-CdZnTe-Au structures leads to a significant increase of the electric resistance of the structures; it also leads to the increase of the intensity of the photoelectric absorption peak when the respective detector is registering X- and gamma-radiation with energy near 32.19 keV. The Raman and photoluminescence data indicates the formation of the surface oxides TeOx and the compensation of Cd vacancies by Au atoms. The assumption that, under the discussed processing, two different rival processes modify the Au-CdZnTe junction due to the influence of the increased temperature ~170 °C and pressure ~0.3 GPa, was suggested. The first process is the formation of TeO2 oxide (which increases the electric resistance) on the contact; the second process is the destruction of the surface films of the oxides and the absorbed gases. Most likely, the first process is dominant, which was evidenced by the Raman and photoluminescence measurements.

  7. Magnetic Properties of Iron Clusters in Silver

    NASA Astrophysics Data System (ADS)

    Elzain, M.; Al Rawas, A.; Yousif, A.; Gismelseed, A.; Rais, A.; Al-Omari, I.; Bouziane, K.; Widatallah, H.

    2004-12-01

    The discrete variational method is used to study the effect of interactions of iron impurities on the magnetic moments, hyperfine fields and isomer shifts at iron sites in silver. We study small clusters of iron atoms as they grow to form FCC phase that is coherent with the silver lattice. The effects of the lattice relaxation and the ferromagnetic and antiferromagnetic couplings are also considered. When Fe atoms congregate around a central Fe atom in an FCC arrangement under ferromagnetic coupling, the local magnetic moment and the contact charge density at the central atom hardly change as the cluster builds up, whereas the hyperfine field increases asymptotically as the number of Fe nearest neighbors increases. Introduction of antiferromagnetic coupling has minor effect on the local magnetic moments and isomer shifts, however it produces large reduction in the hyperfine field. The lattice relaxation of the surrounding Fe atoms towards a BCC phase around a central Fe atom leads to reduction in the magnetic moment accompanied by increase in the magnetic hyperfine field.

  8. Nanometer scale mechanical properties of Au(111) thin films

    SciTech Connect

    Salmeron, M.; Folch, A.; Neubauer, G.

    1992-11-01

    The mechanical properties of gold films of (111) orientation were studied as a function of load when contacted by a single asperity Pt-Rh alloy tip. The interaction forces were measured in the direction perpendicular to the surface. The contribution of various types of forces (van der Waals, capillarity from contaminants, and metallic adhesion) in the process of contact was determined. We investigated the elastic and plastic response of the gold film as a function of applied load by examination of the contact area in subsequent imaging with STM and AFM.

  9. The effect of low Au concentrations on the properties of eutectic Sn/Pb

    SciTech Connect

    Kramer, P.A.

    1992-05-01

    This study was of the effects moderately low Au concentrations ({le} 10 wt%) have on the mechanical properties and microstructure of an eutectic Sn/Pb alloy. Vibration (60--90 Hz swept sine wave for 30 hours) and thermal cycling (0--110C for 1450 cycles) reliability tests were performed on fine pitch leaded chip carriers using eutectic Sn/Pb solder on PCBs (printed circuit boards) with 0, 5, 10, 20, and 50{mu}in nominal Au thicknesses. Testing was also performed on double shear creep specimens consisting of arrays of regular pitch joints. There was a dramatic increase in the number of joints containing voids with increasing Au concentration, an effect more pronounced in the creep joints than in the reliability joints. These voids tended to coalesce and grow during rework simulation of the reliability joints. AuSn{sub 4} intermetallics present in toe of 4.8 wt% (50 {mu}in) Au vibration joints rotated from initial vertical perpendicular to surface of PCB metallization, solidification positions to roughly horizontal (parallel to plating surface) orientations during rework simulation and during aging of the parts. The AuSn{sub 4} intermetallics in the toe of the 4.8 wt% (50{mu}in) Au reflowed joints also rotated after vibration testing. No joint failures were observed in either vibration tested or thermally cycled specimens. Cracks formed in some of the vibration tested specimen joints under the heel of the gull-wing lead at Pb-rich phases. Thermally cycled specimens showed eutectic microstructure and intermetallic coarsening without crack formation. Creep tests showed loss of the superplasticity in eutectic Sn/Pb alloys with even the lowest Au concentration tested of 0.2 wt% Au. Intermetallic rotation was not a factor in crack propagation, but void presence was. Cracks tended to form in joints containing voids before forming in void-free joints. Crack propagation followed Sn/Sn grain boundaries and Sn/Pb phase boundaries from Pb-rich phase to Pb-rich phase.

  10. Effect of the charge state (z = -1, 0, +1) on the nuclear magnetic resonance of monodisperse Au25[S(CH2)2Ph]18(z) clusters.

    PubMed

    Venzo, Alfonso; Antonello, Sabrina; Gascón, José A; Guryanov, Ivan; Leapman, Richard D; Perera, Neranjan V; Sousa, Alioscka; Zamuner, Martina; Zanella, Alessandro; Maran, Flavio

    2011-08-15

    Monodisperse Au(25)L(18)(0) (L = S(CH(2))(2)Ph) and [n-Oct(4)N(+)][Au(25)L(18)(-)] clusters were synthesized in tetrahydrofuran. An original strategy was then devised to oxidize them: in the presence of bis(pentafluorobenzoyl) peroxide, the neutral or the negatively charged clusters react as efficient electron donors in a dissociative electron-transfer (ET) process, in the former case yielding [Au(25)L(18)(+)][C(6)F(5)CO(2)(-)]. As opposed to other reported redox methods, this dissociative ET approach is irreversible, easily controllable, and clean, particularly for NMR purposes, as no hydrogen atoms are introduced. By using this approach, the -1, 0, and +1 charge states of Au(25)L(18) could be fully characterized by (1)H and (13)C NMR spectroscopy, using one- and two-dimensional techniques, in various solvents, and as a function of temperature. For all charge states, the NMR results and analysis nicely match recent structural findings about the presence of two different ligand populations in the capping monolayer, each resonance of the two ligand families displaying distinct NMR patterns. The radical nature of Au(25)L(18)(0) is particularly evident in the (1)H and (13)C NMR patterns of the inner ligands. The NMR behavior of radical Au(25)L(18)(0) was also simulated by DFT calculations, and the interplay between theory and experiments revealed a fundamental paramagnetic contribution coming from Fermi contact shifts. Interestingly, the NMR patterns of Au(25)L(18)(-) and Au(25)L(18)(+) were found to be quite similar, pointing to the latter cluster form as a diamagnetic species.

  11. Properties of stellar clusters around high-mass young stars

    NASA Astrophysics Data System (ADS)

    Faustini, F.; Molinari, S.; Testi, L.; Brand, J.

    2009-09-01

    Context: Twenty-six high-luminosity IRAS sources believed to be collection of stars in the early phases of high-mass star formation have been observed in the near-IR (J, H, K_s) to characterize the clustering properties of their young stellar population and compare them with those of more evolved objects (e.g., Herbig Ae/Be stars) of comparable mass. All the observed sources possess strong continuum and/or line emission in the millimeter, being therefore associated with gas and dust envelopes. Nine sources have far-IR colors characteristic of UCHII regions, while the other 17 are probably experiencing an evolutionary phase that precedes the hot-cores, as suggested by a variety of evidence collected in the past decade. Aims: We attempt to gain insight into the initial conditions of star formation in these clusters (initial mass function [IMF], star formation history [SFH]), and to determine mean cluster ages. Methods: For each cluster, we complete aperture photometry. We derive stellar density profiles, color-color and color-magnitude diagrams, and color (HKCF) and luminosity (KLF) functions. These two functions are compared with simulated KLFs and HKCFs from a model that generates populations of synthetic clusters starting from assumptions about the IMF, SFH, and Pre-MS evolution, and using the average properties of the observed clusters as boundary conditions (bolometric luminosity, dust distribution, infrared excess, extinction). Results: Twenty-two sources show evidence of clustering with a stellar richness indicator that varies from a few up to several tens of objects, and a median cluster radius of 0.7 pc. A considerable number of cluster members present an infrared excess characteristic of young pre-main-sequence objects. For a subset of 9 detected clusters, we could perform a statistically significant comparison of the observed KLFs with those resulting from synthetic cluster models; for these clusters, we find that the median stellar age ranges between 2.5

  12. Electrical properties of Au/CdZnTe/Au detectors grown by the boron oxide encapsulated Vertical Bridgman technique

    NASA Astrophysics Data System (ADS)

    Turturici, A. A.; Abbene, L.; Gerardi, G.; Benassi, G.; Bettelli, M.; Calestani, D.; Zambelli, N.; Raso, G.; Zappettini, A.; Principato, F.

    2016-09-01

    In this work we report on the results of electrical characterization of new CdZnTe detectors grown by the Boron oxide encapsulated Vertical Bridgman technique (B-VB), currently produced at IMEM-CNR (Parma, Italy). The detectors, with gold electroless contacts, have different thicknesses (1 and 2.5 mm) and the same electrode layout, characterized by a central anode surrounded by a guard-ring electrode. Investigations on the charge transport mechanisms and the electrical contact properties, through the modeling of the measured current-voltage (I-V) curves, were performed. Generally, the detectors are characterized by low leakage currents at high bias voltages even at room temperature: 34 nA/cm2 (T=25 °C) at 10,000 V/cm, making them very attractive for high flux X-ray measurements, where high bias voltage operation is required. The Au/CdZnTe barrier heights of the devices were estimated by using the interfacial layer-thermionic-diffusion (ITD) model in the reverse bias voltage range. Comparisons with CdZnTe detectors, grown by Traveling Heater Method (THM) and characterized by the same electrode layout, deposition technique and resistivity, were also performed.

  13. EuAu3Al2: Crystal and Electronic Structures and Spectroscopic, Magnetic, and Magnetocaloric Properties.

    PubMed

    Schmiegel, Jan-Patrick; Block, Theresa; Gerke, Birgit; Fickenscher, Thomas; Touzani, Rachid St; Fokwa, Boniface P T; Janka, Oliver

    2016-09-01

    The intermetallic compound EuAu3Al2 has been prepared by reaction of the elements in tantalum ampules. The structure was refined from single-crystal data, indicating that the title compound crystallizes in the orthorhombic crystal system (a = 1310.36(4), b = 547.87(1), c = 681.26(2) pm) with space group Pnma (wR2 = 0.0266, 1038 F(2) values, 35 parameters) and is isostructural to SrAu3Al2 (LT-SrZn5 type). Full ordering of the gold and aluminum atoms was observed. Theoretical calculations confirm that the title compound can be described as a polar intermetallic phase containing a polyanionic [Au3Al2](δ-) network featuring interconnected strands of edge-sharing [AlAu4] tetrahedra. Magnetic measurements and (151)Eu Mössbauer spectroscopic investigations confirmed the divalent character of the europium atoms. Ferromagnetic ordering below TC = 16.5(1) K was observed. Heat capacity measurements showed a λ-type anomaly at T = 15.7(1) K, in line with the ordering temperature from the susceptibility measurements. The magnetocaloric properties of EuAu3Al2 were determined, and a magnetic entropy of ΔSM = -4.8 J kg(-1) K(-1) for a field change of 0 to 50 kOe was determined. Band structure calculations found that the f-bands of Eu present at the Fermi level of non-spin-polarized calculations are responsible for the ferromagnetic ordering in this phase, whereas COHP chemical bonding coupled with Bader charge analysis confirmed the description of the structure as covalently bonded polyanionic [Au3Al2](δ-) network interacting ionically with Eu(δ+). PMID:27532875

  14. Au@Ag core/shell cuboids and dumbbells: Optical properties and SERS response

    NASA Astrophysics Data System (ADS)

    Khlebtsov, Boris N.; Liu, Zhonghui; Ye, Jian; Khlebtsov, Nikolai G.

    2015-12-01

    Recent studies have conclusively shown that the plasmonic properties of Au nanorods can be finely controlled by Ag coating. Here, we investigate the effect of asymmetric silver overgrowth of Au nanorods on their extinction and surface-enhanced Raman scattering (SERS) properties for colloids and self-assembled monolayers. Au@Ag core/shell cuboids and dumbbells were fabricated through a seed-mediated anisotropic growth process, in which AgCl was reduced by use of Au nanorods with narrow size and shape distribution as seeds. Upon tailoring the reaction rate, monodisperse cuboids and dumbbells were synthesized and further transformed into water-soluble powders of PEGylated nanoparticles. The extinction spectra of AuNRs were in excellent agreement with T-matrix simulations based on size and shape distributions of randomly oriented particles. The multimodal plasmonic properties of the Au@Ag cuboids and dumbbells were investigated by comparing the experimental extinction spectra with finite-difference time-domain (FDTD) simulations. The SERS efficiencies of the Au@Ag cuboids and dumbbells were compared in two options: (1) individual SERS enhancers in colloids and (2) self-assembled monolayers formed on a silicon wafer by drop casting of nanopowder solutions mixed with a drop of Raman reporters. By using 1,4-aminothiophenol Raman reporter molecules, the analytical SERS enhancement factor (AEF) of the colloidal dumbbells was determined to be 5.1×106, which is an order of magnitude higher than the AEF=4.0×105 for the cuboids. This difference can be explained by better fitting of the dumbbell plasmon resonance to the excitation laser wavelength. In contrast to the colloidal measurements, the AEF=5×107 of self-assembled cuboid monolayers was almost twofold higher than that for dumbbell monolayers, as determined with rhodamine 6G Raman reporters. According to TEM data and electromagnetic simulations, the better SERS response of the self-assembled cuboids is due to uniform

  15. Properties of suprathermal heavy ions near 1 AU

    NASA Astrophysics Data System (ADS)

    Dayeh, Maher A.; Ebert, Robert; Desai, Mihir; Mason, Glenn M.

    2016-07-01

    Advances in heliospheric ion composition instrumentation near the suprathermal energy range (˜tens-hundreds of keV) over the past two decades have significantly improved our understanding of this fundamental particle regime. Most importantly, measurements have provided evidence for the ubiquitous presence of suprathermal tails in different heliospheric locations, and have shown that these ions are present in interplanetary space even during periods of low solar and interplanetary activity, known as quiet-times. However, the origin and acceleration processes of these suprathermal ions are still poorly understood. We present spectral and composition properties of ˜0.11 and ˜1.28 MeV/nucleon suprathermal heavy ions (He-through-Fe) during quiet times from 1998 January 1 to 2015 December 31. This time period covers the maxima of solar cycles 23 and 24 and the prolonged solar minimum in-between. We identify similarities and differences during both solar cycles and discuss these observations in context of suprathermal particles acceleration mechanisms and major interplanetary contributors to the suprathermal population.

  16. Thermoelectric properties of Au-based metallic glass at low temperatures

    NASA Astrophysics Data System (ADS)

    Pryadun, V. V.; Louzguine-Luzgin, D. V.; Shvanskaya, L. V.; Vasiliev, A. N.

    2015-04-01

    The thermoelectric properties of Au49Cu26.9Ag5.5Pd2.3Si16.3 glassy alloy have been studied using electrical resistivity, thermal conductivity and Seebeck coefficient measurements over temperature range 2-390 K. At heating, resistivity ρ decreases in a power-law manner from residual value ρ0 ˜ 150 μΩ cm. The temperature coefficient of resistivity, α = ρ-1(∂ρ/∂ T), is rather small and varies non-monotonously. Thermal conductivity κ rises linearly at low temperatures; it exhibits a plateau-like feature and sharply increases at elevated temperatures. Seebeck coefficient S increases with temperature and exhibits a characteristic "knee" feature. At elevated temperatures, S increases linearly with temperature but with a different slope. It total, thermoelectric properties of Au-based glassy alloy demonstrate behavior of a highly disordered system in a most pronounced manner.

  17. The photometric properties of brightest cluster galaxies. I - Absolute magnitudes in 116 nearby Abell clusters

    NASA Technical Reports Server (NTRS)

    Hoessel, J. G.; Gunn, J. E.; Thuan, T. X.

    1980-01-01

    Two-color aperture photometry of the brightest galaxies in a complete sample of nearby Abell clusters is presented. The results are used to anchor the bright end of the Hubble diagram; essentially the entire formal error for this method is then due to the sample of distant clusters used. New determinations of the systematic trend of galaxy absolute magnitude with the cluster properties of richness and Bautz-Morgan type are derived. When these new results are combined with the Gunn and Oke (1975) data on high-redshift clusters, a formal value (without accounting for any evolution) of q sub 0 = -0.55 + or - 0.45 (1 standard deviations) is found.

  18. Electrical and thermal transport properties of RECu4 Au compounds, RE=Nd, Gd

    NASA Astrophysics Data System (ADS)

    Bashir, Aiman Kamal; Tchokonté, Moise Bertin Tchoula; Strydom, A. M.

    2016-09-01

    We report the electrical and thermal transport properties of NdCu4 Au and GdCu4 Au compounds, crystallizing in the cubic MgCu4 Sn - type crystal structure, with space group F 4 bar 3 m (no. 216).These properties are reported through measurements of electrical resistivity, ρ(T) , thermoelectric power, S(T) and thermal conductivity, λ(T) . ρ(T) and S(T) data indicate an antiferromagnetic (AFM)-like anomaly associated with a N e ´ el temperature TN=3.9 K and 10.9 K for NdCu4 Au and GdCu4 Au compounds, respectively. ρ(T) data for both compounds shows a sudden drop at TN. Above TN, ρ(T) results are characteristic of an electron-phonon interaction in the presence of s - d scattering. Application of magnetic field slightly suppresses TN value in GdCu4 Au compound from TN=10.9 K in a field of 0 T to 10.1 K in a field of 6 T. S(T) data at low temperatures for both compounds shows a minimum at TN. Critical analysis of S(T) in terms of the phenomenological resonance model yield the positions (Ef) and bandwidths (Wf) of the 4 f - band in both compounds: Ef=3.81(6)K, Wf=329(58) K for the Nd compound and Ef=18.2(4) K, Wf=306(5) K for the Gd compound. λ(T) for both compounds decreases linearly upon cooling from room temperature. The reduced Lorentz number L /L0 deviates from the Wiedmann-Franz at low temperature with a strong increase in L /L0 upon cooling the samples from room temperature.

  19. Lead-free solder alloys: Thermodynamic properties of the (Au + Sb + Sn) and the (Au + Sb) system.

    PubMed

    Hindler, Michael; Guo, Zhongnan; Mikula, Adolf

    2012-12-01

    The thermodynamic properties of liquid (Au-Sb-Sn) alloys were studied with an electromotive force (EMF) method using the eutectic mixture of KCl/LiCl with addition of SnCl2 as a liquid electrolyte. Activities of Sn in the liquid alloys were measured at three cross-sections with constant molar ratios of Au:Sb = 2:1, 1:1, and 1:2 with tin in the concentration range between 5 at.% and 90 at.% from the liquidus of the samples up to 1073 K. The integral Gibbs excess energies and the integral enthalpies at 873 K were calculated by Gibbs-Duhem integration. Additionally liquid Au-Sb alloys have been measured at 913 K with the EMF method as no reliable data for the Gibbs excess energies have been found in literature. The eutectic mixture of KCl/LiCl with addition of SbCl3 has been used as an electrolyte for the measurements. The Gibbs excess energies from the (Au + Sb) system were necessary for the integration of the thermodynamic properties of the ternary (Au + Sb + Sn) system.

  20. Theoretical study of Au(n)V-CO, n = 1-14: the dopant vanadium enhances CO adsorption on gold clusters.

    PubMed

    Nhat, Pham Vu; Tai, Truong Ba; Nguyen, Minh Tho

    2012-10-28

    The CO adsorption on vanadium-doped gold clusters Au(n)V with n = 1-14 is studied by density functional theory computations, using the BB95 and B3LYP functionals along with the cc-pVDZ-PP basis for metals and cc-pVTZ for non-metals. When both Au and V sites are exposed, CO adsorption on V is thermodynamically favorable because with partially filling d orbitals vanadium is more willing to interact with CO empty or filled orbitals. When vanadium is confined inside a gold cage, the low-coordinated Au atoms become the preferred sites for CO attachment. The presence of V tends to reinforce CO adsorption as compared with the bare gold clusters. The diatomic AuV is predicted to have the largest CO adsorption affinity as it has a typical π-back donation bond. Au(n)V-CO complexes typically have the larger CO binding energies and larger CO frequency shift than the isoatomic gold-carbonyl Au(n+1)-CO counterparts. PMID:23126715

  1. Bulk Properties of Ni3Al(gamma') With Cu and Au Additions

    NASA Technical Reports Server (NTRS)

    Bozzolo, Guillermo; Ferrante, John

    1995-01-01

    The BFS method for alloys is applied to the study of 200 alloys obtained from adding Cu and Au impurities to a Ni3Al matrix. We analyze the trends in the bulk properties of these alloys (heat of formation, lattice parameter, and bulk modulus) and detect specific alloy compositions for which these quantities have particular values. A detailed analysis of the atomic interactions that lead to the preferred ordering patterns is presented.

  2. Ab initio molecular electrostatic potential of hexanuclear Cu, Ag, and Au clusters

    NASA Astrophysics Data System (ADS)

    Posada-Amarillas, Alvaro

    DFT calculations of electrostatic potential (ESP) are carried out under the PBE/SDD theory level. Planar initial structures are given as input to perform DFT optimization with the aim of obtaining ground state structures. ESP is thus calculated and results show the existence of both, nucleophilic and electrophilic sites. In each case, the latter are located over the cluster planes while the former are observed in cluster vertices. Binding energy is provided, as well as structural parameters of ground state structures. CONACyT-México is acknowledged for funding Project No. 180424.

  3. Photothermal heating and mechanical properties of Au/PEO and Ag/PEO nanocomposites

    NASA Astrophysics Data System (ADS)

    Seyhan, Merve; Rickard, Katherine; Yarar, U. Ecem; Rende, Deniz; Baysal, Nihat; Ozisik, Rahmi; Bucak, Seyda

    2014-03-01

    In the current study, the photothermal effect of gold (Au) and silver (Ag) nanoparticles in poly(ethylene oxide) is investigated. Both Au and Ag nanoparticles were synthesized in-house and were characterized by dynamic light scattering, UV-Visible spectroscopy and transmission electron microscopy experiments. The average size of the Au and Ag nanoparticles was found to be on average 8.9 and 8.4 nm, respectively. The Au/PEO and Ag/PEO nanocomposites containing 0.01-2% nanoparticles (by weight) were prepared via solution mixing. Mechanical and thermo-mechanical properties were investigated by static and dynamic tests. The results indicate that the Young's modulus increases with increasing nanoparticle concentration, however, the modulus values reached a plateau at high concentrations. Both nanocomposites were heated via laser radiation at appropriate wavelengths and via traditional heating (using a heating stage). The temperature variations were measured through Raman spectroscopy experiments and by correlating Raman and traditional heating experiments. The material is partially based upon work supported by NSF under Grant Nos. 1200270 and 1003574, and TUBITAK 113M265.

  4. Effect of (Ag, Sn) Doping on the Structure and Optical Properties of Au Nanocluster

    NASA Astrophysics Data System (ADS)

    Balu, Radhakrishnan; Karna, Shashi

    2014-03-01

    Noble metal nanoclusters (NCs) consisting of a few to 35 atoms in size in the sub 2 nm range dimension are considered to be nontoxic as opposed to nanoparticles that are cytotoxic. Also, due to the quantum confinement of electrons, these NCs exhibit atom-like energy spectrum and display fluorescent properties useful in a wide range of applications, including medical diagnosis. The unique features of NCs such as size-tunable optical properties, intense fluorescence in the visible, and biocompatibility have stimulated an active area of investigation of noble metal NCs comprised of Au, Ag, Cu, and Pt. Furthermore, the electronic properties of nanoclusters can be modified by combining them with other elements. In this study, we consider the space-filled configuration of Au32 NC and investigate the effects of Ag and Sn atom incorporation on geometry and electronic spectrum. Our study suggests that Ag and Sn doping of Au32 NC red-shifts the absorption maximum and also reduces the oscillator strength.

  5. Scaling properties of proton and antiproton production in sqrt[s(NN)]=200 GeV Au+Au collisions.

    PubMed

    Adler, S S; Afanasiev, S; Aidala, C; Ajitanand, N N; Akiba, Y; Alexander, J; Amirikas, R; Aphecetche, L; Aronson, S H; Averbeck, R; Awes, T C; Azmoun, R; Babintsev, V; Baldisseri, A; Barish, K N; Barnes, P D; Bassalleck, B; Bathe, S; Batsouli, S; Baublis, V; Bazilevsky, A; Belikov, S; Berdnikov, Y; Bhagavatula, S; Boissevain, J G; Borel, H; Borenstein, S; Brooks, M L; Brown, D S; Bruner, N; Bucher, D; Buesching, H; Bumazhnov, V; Bunce, G; Burward-Hoy, J M; Butsyk, S; Camard, X; Chai, J-S; Chand, P; Chang, W C; Chernichenko, S; Chi, C Y; Chiba, J; Chiu, M; Choi, I J; Choi, J; Choudhury, R K; Chujo, T; Cianciolo, V; Cobigo, Y; Cole, B A; Constantin, P; d'Enterria, D G; David, G; Delagrange, H; Denisov, A; Deshpande, A; Desmond, E J; Dietzsch, O; Drapier, O; Drees, A; du Rietz, R; Durum, A; Dutta, D; Efremenko, Y V; El Chenawi, K; Enokizono, A; En'yo, H; Esumi, S; Ewell, L; Fields, D E; Fleuret, F; Fokin, S L; Fox, B D; Fraenkel, Z; Frantz, J E; Franz, A; Frawley, A D; Fung, S-Y; Garpman, S; Ghosh, T K; Glenn, A; Gogiberidze, G; Gonin, M; Gosset, J; Goto, Y; Granier de Cassagnac, R; Grau, N; Greene, S V; Grosse Perdekamp, G; Guryn, W; Gustafsson, H-A; Hachiya, T; Haggerty, J S; Hamagaki, H; Hansen, A G; Hartouni, E P; Harvey, M; Hayano, R; He, X; Heffner, M; Hemmick, T K; Heuser, J M; Hibino, M; Hill, J C; Holzmann, W; Homma, K; Hong, B; Hoover, A; Ichihara, T; Ikonnikov, V V; Imai, K; Isenhower, L D; Ishihara, M; Issah, M; Isupov, A; Jacak, B V; Jang, W Y; Jeong, Y; Jia, J; Jinnouchi, O; Johnson, B M; Johnson, S C; Joo, K S; Jouan, D; Kametani, S; Kamihara, N; Kang, J H; Kapoor, S S; Katou, K; Kelly, S; Khachaturov, B; Khanzadeev, A; Kikuchi, J; Kim, D H; Kim, D J; Kim, D W; Kim, E; Kim, G-B; Kim, H J; Kistenev, E; Kiyomichi, A; Kiyoyama, K; Klein-Boesing, C; Kobayashi, H; Kochenda, L; Kochetkov, V; Koehler, D; Kohama, T; Kopytine, M; Kotchetkov, D; Kozlov, A; Kroon, P J; Kuberg, C H; Kurita, K; Kuroki, Y; Kweon, M J; Kwon, Y; Kyle, G S; Lacey, R; Ladygin, V; Lajoie, J G; Lebedev, A; Leckey, S; Lee, D M; Lee, S; Leitch, M J; Li, X H; Lim, H; Litvinenko, A; Liu, M X; Liu, Y; Maguire, C F; Makdisi, Y I; Malakhov, A; Manko, V I; Mao, Y; Martinez, G; Marx, M D; Masui, H; Matathias, F; Matsumoto, T; McGaughey, P L; Melnikov, E; Messer, F; Miake, Y; Milan, J; Miller, T E; Milov, A; Mioduszewski, S; Mischke, R E; Mishra, G C; Mitchell, J T; Mohanty, A K; Morrison, D P; Moss, J M; Mühlbacher, F; Mukhopadhyay, D; Muniruzzaman, M; Murata, J; Nagamiya, S; Nagle, J L; Nakamura, T; Nandi, B K; Nara, M; Newby, J; Nilsson, P; Nyanin, A S; Nystrand, J; O'Brien, E; Ogilvie, C A; Ohnishi, H; Ojha, I D; Okada, K; Ono, M; Onuchin, V; Oskarsson, A; Otterlund, I; Oyama, K; Ozawa, K; Pal, D; Palounek, A P T; Pantuev, V S; Papavassiliou, V; Park, J; Parmar, A; Pate, S F; Peitzmann, T; Peng, J-C; Peresedov, V; Pinkenburg, C; Pisani, R P; Plasil, F; Purschke, M L; Purwar, A; Rak, J; Ravinovich, I; Read, K F; Reuter, M; Reygers, K; Riabov, V; Riabov, Y; Roche, G; Romana, A; Rosati, M; Rosnet, P; Ryu, S S; Sadler, M E; Saito, N; Sakaguchi, T; Sakai, M; Sakai, S; Samsonov, V; Sanfratello, L; Santo, R; Sato, H D; Sato, S; Sawada, S; Schutz, Y; Semenov, V; Seto, R; Shaw, M R; Shea, T K; Shibata, T-A; Shigaki, K; Shiina, T; Silva, C L; Silvermyr, D; Sim, K S; Singh, C P; Singh, V; Sivertz, M; Soldatov, A; Soltz, R A; Sondheim, W E; Sorensen, S P; Sourikova, I V; Staley, F; Stankus, P W; Stenlund, E; Stepanov, M; Ster, A; Stoll, S P; Sugitate, T; Sullivan, J P; Takagui, E M; Taketani, A; Tamai, M; Tanaka, K H; Tanaka, Y; Tanida, K; Tannenbaum, M J; Tarján, P; Tepe, J D; Thomas, T L; Tojo, J; Torii, H; Towell, R S; Tserruya, I; Tsuruoka, H; Tuli, S K; Tydesjö, H; Tyurin, N; Van Hecke, H W; Velkovska, J; Velkovsky, M; Villatte, L; Vinogradov, A A; Volkov, M A; Vznuzdaev, E; Wang, X R; Watanabe, Y; White, S N; Wohn, F K; Woody, C L; Xie, W; Yang, Y; Yanovich, A; Yokkaichi, S; Young, G R; Yushmanov, I E; Zajc, W A; Zhang, C; Zhou, S; Zolin, L

    2003-10-24

    We report on the yield of protons and antiprotons, as a function of centrality and transverse momentum, in Au+Au collisions at sqrt[s(NN)]=200 GeV measured at midrapidity by the PHENIX experiment at the BNL Relativistic Heavy Ion Collider. In central collisions at intermediate transverse momenta (1.5Au+Au, p+p, and e(+)e(-) collisions. This enhancement is limited to p(T)<5 GeV/c as deduced from the ratio of charged hadrons to pi(0) measured in the range 1.5

  6. Physicochemical and catalytic properties of Au nanorods micro-assembled in solvents of varying dipole moment and refractive index

    SciTech Connect

    Kaur, Rupinder; Pal, Bonamali

    2015-02-15

    Highlights: • Physicochemical activities of Au nanorods in water largely differ from organic solvents. • Au nanorods agglomeration increased with dipole moments of different polar solvents. • Refractive indexes of Au nanorods dispersion in various polar solvents are enhanced. • Electrokinetics significantly altered depending on agglomerated size of Au nanorods. • Catalysis or co-catalysis activity is varied as per the extent of Au nanorods coagulation. - Abstract: This paper deals with the impact of dipole moment (1.66–3.96 D) and refractive index (1.333–1.422) of the dispersion solvent on the plasmon absorption, surface charge, zeta potential, and adsorption properties of Au nanorods (AuNRs). AuNRs (length ≈ 53 nm and width ≈ 20 nm) undergo agglomeration (size 50–180 nm) with increase in the dipole moment of solvent (iPrOH < MeOH < DMF < DMSO). Whereas, no such coagulation occurs in H{sub 2}O and CCl{sub 4} suspension as confirmed by DLS and TEM size distribution. The electrostatic interaction of AuNRs with its surface adsorbed solvent dipoles leads to alteration of the their ionic state, absolute electronic charge and zeta potential (+49.79 mV in H{sub 2}O, +8.99 mV in DMF and −4.65 mV in MeOH dispersion) to a greater extent. This interaction distinctly modifies the adsorption behavior of polar molecules like p-nitrophenol and salicylic acid on AuNRs surface, as evidenced by the measured changes in their electro-kinetic parameters. As a result, we observe a substantial difference in catalytic and co-catalytic activities of AuNRs dispersed in various solvents as mentioned above because the catalytic properties of AuNRs are strongly dependent on the type of solvent in which they are dispersed.

  7. One-pot, high-yield synthesis of titanate nanotube bundles decorated by Pd (Au) clusters for stable electrooxidation of methanol

    SciTech Connect

    Xue Xiudong; Gu Li; Cao Xuebo; Song Yingying; Zhu Lianwen; Chen Peng

    2009-10-15

    Titanate nanotube bundles assembled by several simple nanotubes were synthesized through a simple reaction between TiO{sub 2} crystallites and highly concentrated NaOH in the presence of Au or Pd sols. Due to the unique scrolling growth mechanism of titanate nanotubes (TNTs), Au or Pd clusters were encapsulated in situ by TNTs, and titanate/Au and titanate/Pd nanotube bundles were formed. In comparison with carbon nanotubes (CNTs) or active carbon that was widely used as carriers to support metal clusters, TNTs bundles can immobilize the metal clusters tightly and overcome the shortcoming of exfoliation of metal clusters from the carriers. The as-prepared titanate/metal hybrids possess mesoporosity and high surface area. The electrochemical oxidation of methanol demonstrates that titanate/Pd hybrids exhibit high electrocatalytic activity and excellent stability, and hence they should be ideal catalyst candidates in direct methanol fuel cells (DMFCs). - Graphical abstract: Titanate/Au and titanate/Pd nanotube bundles have been fabricated by taking advantage of the unique scrolling growth mechanism of titanate tubes. The titanate/Pd hybrids show stable catalytic effects toward the electrooxidation of methanol.

  8. Electronic properties of the silver-silver chloride cluster interface.

    PubMed

    Glaus, Stephan; Calzaferri, Gion; Hoffmann, Roald

    2002-04-15

    The objective of this study was to gain insight into the electronic structure of silver-silver chloride cluster composites and especially into the metal-semiconductor interface. For this purpose a theoretical study of (AgCl)(n) (n=4, 32, 108, 192, and 256), of Ag(m) (m=1-9, 30, 115, 276, and 409), and of the cluster composites Ag(115)-(AgCl)(192) and Ag(409)-(AgCl)(192) has been carried out. Density of levels (DOL), local density of levels (l-DOL), and projection of surface states, as well as projection of properties of individual atoms or groups of atoms obtained in molecular orbital calculations, are shown to be powerful tools for gaining deep insight into the properties of these large systems. The Ag(115)-(AgCl)(192) aggregate, consisting of a cubic Ag(115) cluster without corner atoms on top of a cubic (AgCl)(192) cluster, was found to be remarkably stable with a cluster-to-cluster distance of about 280 pm, and a geometry in which the number of bonding interactions between the silver atoms of Ag(115) and the chloride ions of (AgCl)(192) is at its maximum. A sharp jump in charge distribution occurs at the Ag(115)-(AgCl)(192) composite interface. The first AgCl slab picks up negative charge from the two adjacent silver slabs, so that in total the silver cluster is positively charged. In addition, the core of the silver cluster is positively charged with respect to its outermost layer. The main reason for the charge transfer from the silver cluster to the silver chloride is the newly formed MIGS (metal induced gap states) in the energy-gap range of the silver chloride and the MIdS (metal induced d states) in the d-orbital region. Their wave functions mix with orbitals of the silver cluster and with both the orbitals of the silver and the chloride ions of the silver chloride. The MIGS and the MIdS are of a quite localized nature. In them, nearest neighbor interactions dominate, with the exception of close-lying silver chloride surface states-which mix in to a large

  9. A New Database of Globular Clusters Parameters: Distributions of Cluster Properties and Correlations Between Them

    NASA Astrophysics Data System (ADS)

    Djorgovski, S.; Meylan, G.

    1993-05-01

    The forthcoming ASPCS volume, ``Structure and Dynamics of Globular Clusters'' (expected publication date: early summer of 1993) will contain a set of appendices with data resources on Galactic globular clusters; the authors of these papers include I.R. King, S. Peterson, C.T. Pryor, S.C. Trager, and ourselves. From these papers we have compiled a data base of various observed and derived parameters for globular clusters (143 of them at last count). Our main purpose is to use these data for correlative studies of globular cluster properties. Others may find it useful for similar purposes, for planning and support of observations, for testing of theoretical models, etc. We will describe the data base, and present some simple analysis of the cluster properties and correlations among them. The data will be made available to the community in a computer form, as ASCII files. Interested users should send an email message to the Internet address: george @ deimos.caltech.edu, and may also find the above mentioned ASPCS volume useful in their work. We thank our colleagues who contributed data for this compilation for their efforts. S.D. acknowledges a partial support from the NASA contract NAS5-31348, and the NSF PYI award AST-9157412.

  10. Electronic and magnetic properties of small rhodium clusters

    SciTech Connect

    Soon, Yee Yeen; Yoon, Tiem Leong; Lim, Thong Leng

    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.

  11. Structural and Optical Properties of Discrete Dendritic Pt Nanoparticles on Colloidal Au Nanoprisms

    PubMed Central

    2016-01-01

    Catalytic and optical properties can be coupled by combining different metals into nanoscale architectures in which both the shape and the composition provide fine-tuning of functionality. Here, discrete, small Pt nanoparticles (diameter = 3–6 nm) were grown in linear arrays on Au nanoprisms, and the resulting structures are shown to retain strong localized surface plasmon resonances. Multidimensional electron microscopy and spectroscopy techniques (energy-dispersive X-ray spectroscopy, electron tomography, and electron energy-loss spectroscopy) were used to unravel their local composition, three-dimensional morphology, growth patterns, and optical properties. The composition and tomographic analyses disclose otherwise ambiguous details of the Pt-decorated Au nanoprisms, revealing that both pseudospherical protrusions and dendritic Pt nanoparticles grow on all faces of the nanoprisms (the faceted or occasionally twisted morphologies of which are also revealed), and shed light on the alignment of the Pt nanoparticles. The electron energy-loss spectroscopy investigations show that the Au nanoprisms support multiple localized surface plasmon resonances despite the presence of pendant Pt nanoparticles. The plasmonic fields at the surface of the nanoprisms indeed extend into the Pt nanoparticles, opening possibilities for combined optical and catalytic applications. These insights pave the way toward comprehensive nanoengineering of multifunctional bimetallic nanostructures, with potential applications in plasmon-enhanced catalysis and in situ monitoring of chemical processes via surface-enhanced spectroscopy. PMID:27688821

  12. Structural and Optical Properties of Discrete Dendritic Pt Nanoparticles on Colloidal Au Nanoprisms

    PubMed Central

    2016-01-01

    Catalytic and optical properties can be coupled by combining different metals into nanoscale architectures in which both the shape and the composition provide fine-tuning of functionality. Here, discrete, small Pt nanoparticles (diameter = 3–6 nm) were grown in linear arrays on Au nanoprisms, and the resulting structures are shown to retain strong localized surface plasmon resonances. Multidimensional electron microscopy and spectroscopy techniques (energy-dispersive X-ray spectroscopy, electron tomography, and electron energy-loss spectroscopy) were used to unravel their local composition, three-dimensional morphology, growth patterns, and optical properties. The composition and tomographic analyses disclose otherwise ambiguous details of the Pt-decorated Au nanoprisms, revealing that both pseudospherical protrusions and dendritic Pt nanoparticles grow on all faces of the nanoprisms (the faceted or occasionally twisted morphologies of which are also revealed), and shed light on the alignment of the Pt nanoparticles. The electron energy-loss spectroscopy investigations show that the Au nanoprisms support multiple localized surface plasmon resonances despite the presence of pendant Pt nanoparticles. The plasmonic fields at the surface of the nanoprisms indeed extend into the Pt nanoparticles, opening possibilities for combined optical and catalytic applications. These insights pave the way toward comprehensive nanoengineering of multifunctional bimetallic nanostructures, with potential applications in plasmon-enhanced catalysis and in situ monitoring of chemical processes via surface-enhanced spectroscopy.

  13. PROPERTIES OF THE OLD OPEN CLUSTER CZERNIK 30

    SciTech Connect

    Hayes, Christian R.; Friel, Eileen D.; Slack, Taleah J.; Boberg, Owen M. E-mail: efriel@indiana.edu

    2015-12-15

    We present new photometric and spectroscopic data of the old open cluster Czernik 30. Wide field BVI photometry allows us to correct for the high field contamination by statistical subtraction to produce a color–magnitude diagram (CMD) that clearly reveals the cluster sequence. From spectra of stars in the cluster field obtained with the Hydra spectrograph on the Wisconsin-Indiana-Yale-NOAO 3.5 m telescope we determine a mean cluster velocity of +79.9 ± 1.5 km s{sup −1} and provide membership information that helps further define the cluster giant branch and red clump. Stellar abundances for the brighter giants in the cluster indicate a mean metallicity of [Fe/H] = −0.2 ± 0.15. Fitting theoretical isochrones to the CMD we determine the following properties of Czernik 30: age = 2.8 ± 0.3 Gyr, (m − M){sub v} = 14.8 ± 0.1, E(B − V) = 0.24 ± 0.06, and E(V − I) = 0.36 ± 0.04. Czernik 30 is an old, sub-solar metallicity cluster located at a Galactocentric radius of R{sub gc}  ∼ 13.3 kpc. Given its age and position just beyond the transition to a flat abundance gradient seen in the open cluster population, Czernik 30 provides an interesting target for future observations.

  14. VO2 Semishells/Au Nanohemispheres Hybrid Nanostructure with Tunable Optical Property

    NASA Astrophysics Data System (ADS)

    Nam, Gi-Wan; Maroof, Abbas; Cho, Dong-Guk; Kim, Bong-Jun; Kim, Hyun-Tak; Hong, Seunghun

    2015-03-01

    Vanadium dioxide (VO2) has been drawing much attention due to its unique property of a reversible phase transition accompanying significant changes in electrical and optical properties. In addition, the optical property of VO2 can be tuned by depositing metal on the VO2, and thus VO2-metal hybrid structures have been intensively studied to develop smart materials with tunable optical properties. Herein, we developed hybrid nanostructures based on VO2 semishells (SSs) and Au nanohemispheres (NHs) as tunable plasmonic nanostructures. The hybrid structure exhibited an enhanced optical absorbance compared to that of the VO2 SSs alone, which could be attributed to a strong plasmonic coupling between VO2 SSs and Au NHs. Furthermore, the positions of peaks in their absorbance spectra can be adjusted by controlling temperatures, presumably due to the phase transition of the VO2 SS structures. Our hybrid nanostructures with tunable optical properties can be useful for various optoelectronic applications such as photothermal nanoregulators and ultrafast optical switches

  15. Kinetics-controlled growth of bimetallic RhAg on Au nanorods and their catalytic properties

    NASA Astrophysics Data System (ADS)

    Ye, Wei; Guo, Xia; Xie, Fang; Zhu, Rui; Zhao, Qing; Yang, Jian

    2014-03-01

    Controlled growth of hybrid metallic nanocomposites for a desirable structure in a combination of selected components is highly important for their applications. Herein, the controllable growth of RhAg on the gold nanorods is achieved from the dumbbell-like RhAg-tipped nanorods to the brushy RhAg-coated nanorods, or the rod-like Au@Ag-Rh nanorattles. These different growth modes of RhAg on the gold nanorods are correlated with the reducing kinetics of RhCl3 and AgNO3. In view of the promising catalytic properties of Rh, the gold nanorods modified by RhAg in different structures are examined as catalysts for the oxidation of o-phenylenediamine. It is found that brushy RhAg-coated nanorods present a higher catalytic efficiency than dumbbell-like RhAg-tipped nanorods and rod-like Au@Ag-Rh nanorattles. These results would benefit the overgrowth control on the one-dimensional metallic nanorods and the rational design of new generation heterogeneous catalysts and optical devices.Controlled growth of hybrid metallic nanocomposites for a desirable structure in a combination of selected components is highly important for their applications. Herein, the controllable growth of RhAg on the gold nanorods is achieved from the dumbbell-like RhAg-tipped nanorods to the brushy RhAg-coated nanorods, or the rod-like Au@Ag-Rh nanorattles. These different growth modes of RhAg on the gold nanorods are correlated with the reducing kinetics of RhCl3 and AgNO3. In view of the promising catalytic properties of Rh, the gold nanorods modified by RhAg in different structures are examined as catalysts for the oxidation of o-phenylenediamine. It is found that brushy RhAg-coated nanorods present a higher catalytic efficiency than dumbbell-like RhAg-tipped nanorods and rod-like Au@Ag-Rh nanorattles. These results would benefit the overgrowth control on the one-dimensional metallic nanorods and the rational design of new generation heterogeneous catalysts and optical devices. Electronic

  16. Effects of cross-section on mechanical properties of Au nanowire

    NASA Astrophysics Data System (ADS)

    Vazinishayan, Ali; Yang, Shuming; Duongthipthewa, Anchalee; Wang, Yiming

    2016-02-01

    The aim of this paper is study of the effects of multiple cross-section of Au nanowire on mechanical properties. Different cross-section models of Au nanowires including circular, hexagonal, pentagonal and rectangular were simulated by finite element modeling using ABAQUS. In this study, the bending technique was applied so that both ends of the model were clamped with mid-span under loading condition. The cross-sections had the length of 400 nm and the diameter of 40 nm, except the circular cross-section while the rest of the cross-sections had an equivalent diameter. Von Misses stresses distribution were used to define the stress distribution in the cross-section under loading condition, and elastic deformation was analyzed by the beam theory. The results disclosed that the circular and the rectangular models had highest and lowest strengths against plastic deformation, respectively.

  17. Geometric, stable and electronic properties of Aun-2Y2 (n = 3-8) clusters

    NASA Astrophysics Data System (ADS)

    Qi, Kai-Tian; Mao, Hua-Ping; Wang, Hong-Yan; Sheng, Yong

    2010-03-01

    Employing first-principles methods, based on the density function theory, and using the LANL2DZ basis sets, the ground-state geometric, the stable and the electronic properties of Aun-2Y2 clusters are investigated in this paper. Meanwhile, the differences in property among pure gold clusters, pure yttrium clusters, gold clusters doped with one yttrium atom, and gold clusters doped with two yttrium atoms are studied. We find that when gold clusters are doped by two yttrium atoms, the odd-even oscillatory behaviours of Aun-1Y and Aun disappear. The properties of Aun-2Y2 clusters are close to those of pure yttrium clusters.

  18. Evidence for rapid epithermal mineralization and coeval bimodal volcanism, Bruner Au-Ag property, NV USA

    NASA Astrophysics Data System (ADS)

    Baldwin, Dylan

    The character of Au-Ag mineralization and volcanic/hydrothermal relationships at the underexplored Miocene-age Bruner low-sulfidation epithermal Au-Ag deposit are elucidated using field and laboratory studies. Bruner is located in central Nevada within the Great Basin extensional province, near several major volcanic trends (Western Andesite, Northern Nevada Rift) associated with world-class Miocene-age epithermal Au-Ag provinces. Despite its proximity to several >1 Moz Au deposits, and newly discovered high-grade drill intercepts (to 117 ppm Au/1.5m), there is no published research on the deposit, the style of mineralization has not been systematically characterized, and vectors to mineralization remain elusive. By investigating the nature of mineralization and time-space relationships between volcanic/hydrothermal activity, the deposit has been integrated into a regional framework, and exploration targeting improved. Mineralization occurs within narrow quartz + adularia +/- pyrite veins that manifest as sheeted/stockwork zones, vein swarms, and rare 0.3-2 m wide veins hosted by two generations of Miocene high-K, high-silica rhyolite flow dome complexes overlying an andesite flow unit. The most prominent structural controls on veining are N­striking faults and syn-mineral basalt/rhyolite dikes. Productive veins have robust boiling indicators (high adularia content, bladed quartz after calcite, recrystallized colloform quartz bands), lack rhythmic banding, and contain only 1-2 stages; these veins overprint, or occur separately from another population of barren to weakly mineralized rhythmically banded quartz-only veins. Ore minerals consist of coarse Au0.5Ag 0.5 electrum, fine Au0.7Ag0.3 electrum, acanthite, uytenbogaardtite (Ag3AuS2) and minor embolite Ag(Br,Cl). Now deeply oxidized, veins typically contain <1% pyrite/goethite + Au-Ag minerals, with trace marcasite and microscopic Fe-poor sphalerite. Property-scale K-feldspar alteration related to a pre

  19. Structure and Electronic Properties of Ionized PAH Clusters

    NASA Astrophysics Data System (ADS)

    Joblin, Christine; Kokkin, Damian L.; Sabbah, Hassan; Bonnamy, Anthony; Dontot, Leo; Rapacioli, Mathias; Simon, Aude; Spiegelman, Fernand; Parneix, Pascal; Pino, Thomas; Pirali, Olivier; Falvo, Cyril; Gamboa, Antonio; Brechignac, Philippe; Garcia, Gustavo A.; Nahon, Laurent

    2014-06-01

    Polycyclic aromatic hydrocarbon (PAH) clusters have been proposed as candidates for evaporating very small grains that are revealed by their mid-IR emission at the surface of UV-irradiated clouds in interstellar space. This suggestion is a motivation for further characterization of the properties of these clusters in particular when they are ionized. We have used a molecular beam coupled to the photoelectron-photoion coincidence spectrometer DELICIOUS II/ III at the VUV beamline DESIRS of the synchrotron SOLEIL to characterize the electronic properties of cationic coronene (C24H12) and pyrene (C16H10) clusters up to the pentamer and heptamer, respectively. These experimental results are analysed in the light of electronic structure calculations. Simulations of the properties of ionized PAH clusters are faced with the difficulty of describing charge delocalization in these large systems. We will show that recent developments combining a Density Functional Tight Binding method with Configuration Interaction scheme is successful in simulating the ionization potential, which gives strong confidence into the predicted structures for these PAH clusters. We will also present current effort to study charge transfer states by performing complementary measurements with the PIRENEA ion trap set-up. Joint ANR project GASPARIM, ANR-10-BLAN-501 M. Rapacioli, C. Joblin and P. Boissel Astron. & Astrophys., 429 (2005), 193-204. G. Garcia, H. Soldi-Lose and L. Nahon Rev. Sci. Instrum., 80 (2009), 023102; G. Garcia, B. Cunha de Miranda, M. Tia, S. Daly, L. Nahon, Rev. Sci. Instrum., 84 (2013), 053112 M. Rapacioli, A. Simon, L. Dontot and F. Spiegelman Phys. Status Solidi B, 249 (2) (2012), 245-258; L. Dontot, M. Rapacioli and F. Spiegelman (2014) submitted

  20. Geochemical properties of soils surrounding the Deliklitaş Au deposit, Turkey

    NASA Astrophysics Data System (ADS)

    Kirat, Güllü; Aydin, Nasuh

    2016-08-01

    The Deliklitaş gold deposit is in northwest Turkey, where a renowned gold province containing many major hydrothermal deposits related to Tertiary volcanic rocks. Because of the limited outcrops in the region, one of the most effective ways to prospect for new deposits is soil sampling. In this study, 183 soil samples were systematically collected from the area around the Deliklitaş Au deposit. Metal content of the samples, and their relationships and distribution according to distance away from the ore body were statistically investigated. The analysis of metals and metalloids in soil samples yielded the following metal ranges: Au from 0.005 to 0.54 mg/kg (average 0.04); Ag from 0.03 to 2.66 (average 0.22); As from 3.4 to 315 (average 30.3); Sb from 0.15 to 19.25 (average 1.62); Cu from 2.5 to 35 (average 11.73); Pb from 17.4 to 545 (average 73.76) and from Zn 14-1240 mg/kg of soil (average 106.71). For the areal distribution of metals 50%, 70%, 90% and 95% of the cumulative data were used for contouring element contents in the soils, using 50% as the baseline value and 95% as the anomalous value. Eigen values, Varimax Rotation method with Kaiser Normalization tested and determined the suitability of the number of data sets. Factor numbers were determined as 3, according to Eigen values determined for the soil samples. Factor 1 refers to ore minerals of epithermal system, Factor 2 refers to main rock sources of Pb and Zn and Factor 3 refers to environmental effects. Agsbnd Au, Pbsbnd Zn and Sbsbnd As pairs show high correlation in the cluster analysis indicating element relations. Please add an overarching sentence here, on implications etc.

  1. Geochemical properties of soils surrounding the Deliklitaş Au deposit, Turkey

    NASA Astrophysics Data System (ADS)

    Kirat, Güllü; Aydin, Nasuh

    2016-08-01

    The Deliklitaş gold deposit is in northwest Turkey, where a renowned gold province containing many major hydrothermal deposits related to Tertiary volcanic rocks. Because of the limited outcrops in the region, one of the most effective ways to prospect for new deposits is soil sampling. In this study, 183 soil samples were systematically collected from the area around the Deliklitaş Au deposit. Metal content of the samples, and their relationships and distribution according to distance away from the ore body were statistically investigated. The analysis of metals and metalloids in soil samples yielded the following metal ranges: Au from 0.005 to 0.54 mg/kg (average 0.04); Ag from 0.03 to 2.66 (average 0.22); As from 3.4 to 315 (average 30.3); Sb from 0.15 to 19.25 (average 1.62); Cu from 2.5 to 35 (average 11.73); Pb from 17.4 to 545 (average 73.76) and from Zn 14-1240 mg/kg of soil (average 106.71). For the areal distribution of metals 50%, 70%, 90% and 95% of the cumulative data were used for contouring element contents in the soils, using 50% as the baseline value and 95% as the anomalous value. Eigen values, Varimax Rotation method with Kaiser Normalization tested and determined the suitability of the number of data sets. Factor numbers were determined as 3, according to Eigen values determined for the soil samples. Factor 1 refers to ore minerals of epithermal system, Factor 2 refers to main rock sources of Pb and Zn and Factor 3 refers to environmental effects. Agsbnd Au, Pbsbnd Zn and Sbsbnd As pairs show high correlation in the cluster analysis indicating element relations. Please add an overarching sentence here, on implications etc.

  2. Properties of the rotational bands in deformed odd-odd 184Au

    NASA Astrophysics Data System (ADS)

    Li, S. C.; Zhang, Y. H.; Zhou, X. H.; Guo, S.; Liu, M. L.; Gao, B. S.; de Angelis, G.; Marginean, N.; Gadea, A.; Napoli, D. R.; Axiotis, M.; Rusu, C.; Martinez, T.

    2013-01-01

    High-spin states in 184Au have been investigated by means of in-beam γ-ray spectroscopy techniques using the multidetector array of GASP. Excited states of 184Au were populated via the 159Tb(29Si, 4nγ) reaction at a beam energy of 140 MeV. The previously known bands based on the πh9/2⊗ν7/2-[514], πh9/2⊗ν1/2-[521], πh9/2⊗νi13/2, and πi13/2⊗νi13/2 configurations have been extended. Three new rotational bands have been identified and assigned as the prolate π1/2+[660]⊗ν7/2-[514] and π11/2-[505]⊗ν7/2-[514] and oblate πh11/2-1⊗νi13/2-1 configurations, respectively. Experimental aligned angular momenta, band-crossing frequencies, and electromagnetic properties have been analyzed in the framework of the cranked shell model. Low-spin signature inversion has been observed in the prolate πh9/2⊗νi13/2 and πi13/2⊗νi13/2 and oblate πh11/2-1⊗νi13/2-1 bands of 184Au.

  3. Au doping effect on the electrical and magnetic properties of Fe3O4 nanoparticles

    NASA Astrophysics Data System (ADS)

    Mahmood, Asif; Ramay, Shahid Mahmood; Al-Zaghayer, Yousef S.; Alhazaa, A. N.; Al Masary, Waheed A.; Atiq, Shahid

    2015-12-01

    Impurities free ferromagnetic Fe3O4 was prepared via sol-gel auto-combustion method and then gold was doped with various concentrations 1, 3 and 5 wt.% using conventional deposition-precipitation method. All samples of Fe3O4 with/without Au doping were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), transmission electron microscopy (TEM) and high-resolution transmission electron microscopy (HRTEM). The room temperature magnetic hysteresis loops of all the samples were measured using a physical property measuring system (PPMS), and the results showed a ferromagnetic behavior at room temperature. The results obtained confirmed the fabrication of magnetite-gold composite nanoparticles. The results showed that the resistance and the magnetic behavior of the samples decrease sharply with the increase of Au concentration indicating semiconducting behavior. The saturation magnetization (Ms) of the bare Fe3O4 sample (94.72 emu/g) is much higher than that (66.78 emu/g) of the 5 wt.% Au-doped Fe3O4 sample.

  4. Effect of interfaces on electron transport properties of MoS2-Au Contacts

    NASA Astrophysics Data System (ADS)

    Aminpour, Maral; Hapala, Prokop; Le, Duy; Jelinek, Pavel; Rahman, Talat S.; Rahman's Group Collaboration; Nanosurf Lab Collaboration

    2014-03-01

    Single layer MoS2 is a promising material for future electronic devices such as transistors since it has good transport characteristics with mobility greater than 200 cm-1V-1s-1 and on-off current ratios up to 108. However, before MoS2 can become a mainstream electronic material for the semiconductor industry, the design of low resistive metal-semiconductor junctions as contacts of the electronic devices needs to be addressed and studied systematically. We have examined the effect of Au contacts on the electronic transport properties of single layer MoS2 using density functional theory in combination with the non-equilibrium Green's function method. The Schottky barrier between Au contact and MoS2, transmission spectra, and I-V curves will be reported and discussed as a function of MoS2 and Au interfaces of varying geometry. This work is supported in part by the US Department of Energy under grant DE-FG02-07ER15842.

  5. Structural and electronic properties of graphene nanoflakes on Au(111) and Ag(111)

    PubMed Central

    Tesch, Julia; Leicht, Philipp; Blumenschein, Felix; Gragnaniello, Luca; Fonin, Mikhail; Marsoner Steinkasserer, Lukas Eugen; Paulus, Beate; Voloshina, Elena; Dedkov, Yuriy

    2016-01-01

    We investigate the electronic properties of graphene nanoflakes on Ag(111) and Au(111) surfaces by means of scanning tunneling microscopy and spectroscopy as well as density functional theory calculations. Quasiparticle interference mapping allows for the clear distinction of substrate-derived contributions in scattering and those originating from graphene nanoflakes. Our analysis shows that the parabolic dispersion of Au(111) and Ag(111) surface states remains unchanged with the band minimum shifted to higher energies for the regions of the metal surface covered by graphene, reflecting a rather weak interaction between graphene and the metal surface. The analysis of graphene-related scattering on single nanoflakes yields a linear dispersion relation E(k), with a slight p-doping for graphene/Au(111) and a larger n-doping for graphene/Ag(111). The obtained experimental data (doping level, band dispersions around EF, and Fermi velocity) are very well reproduced within DFT-D2/D3 approaches, which provide a detailed insight into the site-specific interaction between graphene and the underlying substrate. PMID:27002297

  6. The ACCEPT 2.0 database of galaxy cluster properties

    NASA Astrophysics Data System (ADS)

    Baldi, Alessandro; Donahue, Megan; Voit, Gerard Mark; Ettori, Stefano; Mahdavi, Andisheh

    2014-08-01

    The current public ACCEPT database of cluster properties includes radial profiles of temperature, electron density, entropy, and cooling time. With the new ACCEPT2 project we are currently doubling the number of clusters in ACCEPT and expanding the current suite of properties to include uniformly measured profiles of gas mass and hydrostatic equilibrium mass along with signatures of dynamical relaxation (centroid shift, power ratios, surface brightness concentration, temperature ratios) and global quantities such as core-excised temperatures, X-ray luminosities, and metallicities. We are presenting the first results obtained on the relationship between cool cores and dynamical relaxation, the reliability of hydrostatic mass profiles, and the dependence of the gas mass fraction on halo mass, redshift, and the degree of relaxation.

  7. Magnetic properties of nearly stoichiometric CeAuBi{sub 2} heavy fermion compound

    SciTech Connect

    Adriano, C.; Jesus, C. B. R.; Pagliuso, P. G.; Rosa, P. F. S.; Grant, T.; Fisk, Z.; Garcia, D. J.

    2015-05-07

    Motivated by the interesting magnetic anisotropy found in the heavy fermion family CeTX{sub 2} (T = transition metal and X = pnictogen), here, we study the novel parent compound CeAu{sub 1−x}Bi{sub 2−y} by combining magnetization, pressure dependent electrical resistivity, and heat-capacity measurements. The magnetic properties of our nearly stoichiometric single crystal sample of CeAu{sub 1−x}Bi{sub 2−y} (x = 0.92 and y = 1.6) revealed an antiferromagnetic ordering at T{sub N} = 12 K with an easy axis along the c-direction. The field dependent magnetization data at low temperatures reveal the existence of a spin-flop transition when the field is applied along the c-axis (H{sub c} ∼ 7.5 T and T = 5 K). The heat capacity and pressure dependent resistivity data suggest that CeAu{sub 0.92}Bi{sub 1.6} exhibits a weak heavy fermion behavior with strongly localized Ce{sup 3+} 4f electrons. Furthermore, the systematic analysis using a mean field model including anisotropic nearest-neighbors interactions and the tetragonal crystalline electric field (CEF) Hamiltonian allows us to extract a CEF scheme and two different values for the anisotropic J{sub RKKY} exchange parameters between the Ce{sup 3+} ions in this compound. Thus, we discuss a scenario, considering both the anisotropic magnetic interactions and the tetragonal CEF effects, in the CeAu{sub 1−x}Bi{sub 2−y} compounds, and we compare our results with the isostructural compound CeCuBi{sub 2}.

  8. Properties of the galaxy population in hydrodynamical simulations of clusters

    NASA Astrophysics Data System (ADS)

    Saro, A.; Borgani, S.; Tornatore, L.; Dolag, K.; Murante, G.; Biviano, A.; Calura, F.; Charlot, S.

    2006-11-01

    We present a study of the galaxy population predicted by hydrodynamical simulations of galaxy clusters. These simulations, which are based on the GADGET-2 TREE + SPH code, include gas cooling, star formation, a detailed treatment of stellar evolution and chemical enrichment, as well as supernova energy feedback in the form of galactic winds. As such, they can be used to extract the spectrophotometric properties of the simulated galaxies, which are identified as clumps in the distribution of star particles. Simulations have been carried out for a representative set of 19 cluster-sized haloes, having mass M200 in the range 5 × 1013-1.8 × 1015h-1Msolar. All simulations have been performed for two choices of the stellar initial mass function (IMF), namely using a standard Salpeter IMF with power-law index x = 1.35, and a top-heavy IMF with x = 0.95. In general, we find that several of the observational properties of the galaxy population in nearby clusters are reproduced fairly well by simulations. A Salpeter IMF is successful in accounting for the slope and the normalization of the colour-magnitude relation for the bulk of the galaxy population. In contrast, the top-heavy IMF produces too red galaxies, as a consequence of their exceedingly large metallicity. Simulated clusters have a relation between mass and optical luminosity, which generally agrees with observations, both in normalization and in slope. Also in keeping with observational results, galaxies are generally bluer, younger and more star forming in the cluster outskirts. However, we find that our simulated clusters have a total number of galaxies which is significantly smaller than the observed one, falling short by about a factor of 2-3. We have verified that this problem does not have an obvious numerical origin, such as lack of mass and force resolution. Finally, the brightest cluster galaxies are always predicted to be too massive and too blue, when compared to observations. This is due to gas

  9. Simulation studies of the structural and dynamic properties of atomic and molecular clusters: Transition metals and fullerenes

    NASA Astrophysics Data System (ADS)

    Gayoso, Juan Garcia-Rodeja

    1997-12-01

    Using molecular dynamics (MD) simulations, the binding energies and melting behaviour of clusters NiN PdN, PtN, CuN, AgN, AuN with N2 23 were obtained on the basis of several models of metallic cohesion widely used in the study of bulk and surface systems. The results show that the use of dimer molecule properties in fitting the model parameters reduces the predicted cluster binding energies. The Voter and Chen version of the embedded atom method (V-EAM) predict icosahedral cluster grown sequences for every metal. The appearance of a premelting state in clusters with icosahedral magic sizes plus a few atoms was observed whenever such magic sizes were obtained. V-EAM has also been employed in obtaining the ground- state atomic configurations of Ni-Al clusters with 13, 19 and 55 atoms for all the range of concentrations. All cluster structures are found to be based on icosahedral packing. The interplay between the tendencies to surface segregation of Al atoms and heterocoordination was analysed in detail. The ground-state structures of (C60)N clusters with N2 20 were calculated using a pairwise additive atom-atom intermolecular potential, and the Girifalco's spherical potential. Both potentials agree in predicting a change from icosahedral to decahedral structures, but at slightly different sizes. The structures and thermal behaviour of(C60)N clusters supported on a graphite substrate were studied by means of MD and Monte Carlo simulations, using Girifalco's and Ruof-Hickman's potentials to model the C60-C60 and C60-graphite interactions, respectively. The ground-state structures of the supported clusters consists in monolayer-like hexagonal arrangements. The short range of the interactions causes the absence of a liquidlike state prior to cluster fragmentation.

  10. Unexpected electronic properties of micrometer-thick supracrystals of Au nanocrystals.

    PubMed

    Yang, Peng; Arfaoui, Imad; Cren, Tristan; Goubet, Nicolas; Pileni, Marie-Paule

    2012-04-11

    We investigated the electronic properties of highly ordered three-dimensional colloidal crystals of gold nanocrystals (7 ± 0.4 nm), called supracrystals. Two kinds of Au supracrystals with typical thicknesses of 300 nm and 5 μm, respectively, are probed for the first time with scanning tunneling microscopy/spectroscopy at 5 K revealing similar power law behavior and showing homogeneous conductance with the fingerprint of isolated nanocrystal. Potential applications evading the size-related risks of nanocrystals could be then considered.

  11. Microstructural effect on optical properties of Au:SiO{sub 2} nanocomposite waveguide films

    SciTech Connect

    Cho, Sunghun; Lee, Soonil; Lee, Taek Sung; Cheong, Byung-ki; Kim, Won Mok; Lee, Kyeong-Seok

    2007-12-15

    Polarization-dependent optical properties of slab waveguide films, which are composed of Au nanoparticles dispersed in a SiO{sub 2} matrix, were investigated using a prism coupler. The optical spectra and the mode profiles of the nanocomposite films prepared by alternating sputtering were compared with those of cosputtered films, and the optical anisotropy of the films were modeled and analyzed on the basis of an effective medium theory with Maxwell-Garnett geometry and a layer-by-layer photonic band-gap structures.

  12. Wade's rules and the stability of AunGem clusters

    NASA Astrophysics Data System (ADS)

    McDermott, Danielle; Newman, Kathie E.

    2015-03-01

    The properties of clusters formed from two connected Gem cage-like clusters, such as experimentally synthesized Au3Ge{18/5-}, are examined using first-principles DFT methods. We focus particularly on AunGe{12/q-} formed from a Wade-rules stable Ge6 cluster, where n = 0-3 and q = 0,2. The geometries, electronic structure, and thermal excitations of these clusters are examined using the SIESTA code. Cluster stability is tested using short molecular dynamics simulations. We find that intercluster bridges between Ge m cages, formed of either Ge-Ge or Au-Ge bonds, can either bind a cluster together or tear it apart depending on the orientation of the bridging atoms with respect to the cages. The properties of neutrally charged AuGe12 and Au2Ge12 are characterized, and we observe that radially directed molecular orbitals stabilize AuGe12 while a geometric asymmetry stabilizes Au2Ge12 and Au3Ge18. A two-dimensional {2/∞}[Au2Ge6] structure is examined and found to be more stable than other periodic [AunGe6] subunits. While no stable neutral isomers of Au3Ge12 are observed in our calculations, our work suggests additional charge stabilizes isomers of both Au2Ge12 and Au3Ge12.

  13. Quantum Monte Carlo methods and lithium cluster properties

    SciTech Connect

    Owen, R.K.

    1990-12-01

    Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) [0.1981], 0.1895(9) [0.1874(4)], 0.1530(34) [0.1599(73)], 0.1664(37) [0.1724(110)], 0.1613(43) [0.1675(110)] Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) [0.0203(12)], 0.0188(10) [0.0220(21)], 0.0247(8) [0.0310(12)], 0.0253(8) [0.0351(8)] Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.

  14. Resonance energy transfer between fluorescent BSA protected Au nanoclusters and organic fluorophores.

    PubMed

    Raut, Sangram; Rich, Ryan; Fudala, Rafal; Butler, Susan; Kokate, Rutika; Gryczynski, Zygmunt; Luchowski, Rafal; Gryczynski, Ignacy

    2014-01-01

    Bovine serum albumin (BSA) protected nanoclusters (Au and Ag) represent a group of nanomaterials that holds great promise in biophysical applications due to their unique fluorescence properties and lack of toxicity. These metal nanoclusters have utility in a variety of disciplines including catalysis, biosensing, photonics, imaging and molecular electronics. However, they suffer from several disadvantages such as low fluorescence quantum efficiency (typically near 6%) and broad emission spectrum (540 nm to 800 nm). We describe an approach to enhance the apparent brightness of BSA Au clusters by linking them with a high extinction donor organic dye pacific blue (PB). In this conjugate PB acts as a donor to BSA Au clusters and enhances its brightness by resonance energy transfer (RET). We found that the emission of BSA Au clusters can be enhanced by a magnitude of two-fold by resonance energy transfer (RET) from the high extinction donor PB, and BSA Au clusters can act as an acceptor to nanosecond lifetime organic dyes. By pumping the BSA Au clusters using a high extinction donor, one can increase the effective brightness of less bright fluorophores like BSA Au clusters. Moreover, we prepared another conjugate of BSA Au clusters with the near infrared (NIR) dye Dylight 750 (Dy750), where BSA Au clusters act as a donor to Dy750. We observed that BSA Au clusters can function as a donor, showing 46% transfer efficiency to the NIR dye Dy750 with a long lifetime component in the acceptor decay through RET. Such RET-based probes can be used to prevent the problems of a broad emission spectrum associated with the BSA Au clusters. Moreover, transferring energy from BSA Au clusters to Dy750 will result in a RET probe with a narrow emission spectrum and long lifetime component which can be utilized in imaging applications.

  15. Efficient electrocatalytic conversion of CO.sub.2 to CO using ligand-protected Au.sub.25 clusters

    SciTech Connect

    Kauffman, Douglas; Matranga, Christopher; Qian, Huifeng; Jin, Rongchao; Alfonso, Dominic R.

    2015-09-22

    An apparatus and method for CO.sub.2 reduction using an Au.sub.25 electrode. The Au.sub.25 electrode is comprised of ligand-protected Au.sub.25 having a structure comprising an icosahedral core of 13 atoms surrounded by a shell of six semi-ring structures bonded to the core of 13 atoms, where each semi-ring structure is typically --SR--Au--SR--Au--SR or --SeR--Au--SeR--Au--SeR. The 12 semi-ring gold atoms within the six semi-ring structures are stellated on 12 of the 20 faces of the icosahedron of the Au.sub.13 core, and organic ligand --SR or --SeR groups are bonded to the Au.sub.13 core with sulfur or selenium atoms. The Au.sub.25 electrode and a counter-electrode are in contact with an electrolyte comprising CO.sub.2 and H+, and a potential of at least -0.1 volts is applied from the Au.sub.25 electrode to the counter-electrode.

  16. Internal-Modified Dithiol DNA-Directed Au Nanoassemblies: Geometrically Controlled Self-Assembly and Quantitative Surface-Enhanced Raman Scattering Properties

    NASA Astrophysics Data System (ADS)

    Yan, Yuan; Shan, Hangyong; Li, Min; Chen, Shu; Liu, Jianyu; Cheng, Yanfang; Ye, Cui; Yang, Zhilin; Lai, Xuandi; Hu, Jianqiang

    2015-11-01

    In this work, a hierarchical DNA-directed self-assembly strategy to construct structure-controlled Au nanoassemblies (NAs) has been demonstrated by conjugating Au nanoparticles (NPs) with internal-modified dithiol single-strand DNA (ssDNA) (Au-B-A or A-B-Au-B-A). It is found that the dithiol-ssDNA-modified Au NPs and molecule quantity of thiol-modified ssDNA grafted to Au NPs play critical roles in the assembly of geometrically controlled Au NAs. Through matching Au-DNA self-assembly units, geometrical structures of the Au NAs can be tailored from one-dimensional (1D) to quasi-2D and 2D. Au-B-A conjugates readily give 1D and quasi-2D Au NAs while 2D Au NAs can be formed by A-B-Au-B-A building blocks. Surface-enhanced Raman scattering (SERS) measurements and 3D finite-difference time domain (3D-FDTD) calculation results indicate that the geometrically controllable Au NAs have regular and linearly “hot spots”-number-depended SERS properties. For a certain number of NPs, the number of “hot spots” and accordingly enhancement factor of Au NAs can be quantitatively evaluated, which open a new avenue for quantitative analysis based on SERS technique.

  17. Au@Ag Core-Shell Nanocubes with Finely Tuned and Well-Controlled Sizes, Shell Thicknesses, and Optical Properties

    PubMed Central

    Ma, Yanyun; Li, Weiyang; Cho, Eun Chul; Li, Zhiyuan; Yu, Taekyung; Zeng, Jie; Xie, Zhaoxiong; Xia, Younan

    2010-01-01

    This paper describes a facile method for generating Au@Ag core-shell nanocubes with edge lengths controllable in the range of 13.4 to 50 nm. The synthesis involved the use of single-crystal, spherical Au nanocrystals of 11 nm in size as the seeds in an aqueous system, with ascorbic acid serving as the reductant and cetyltrimethylammonium chloride (CTAC) as the capping agent. The thickness of the Ag shells could be finely tuned from 1.2 to 20 nm by varying the ratio of AgNO3 precursor to Au seeds. We also investigated the growth mechanism by examining the effects of seeds (capped by CTAC or CTAB) and capping agent (CTAC vs. CTAB) on both size and shape of the resultant core-shell nanocrystals. Our results clearly indicate that CTAC worked much better than CTAB as a capping agent in both the syntheses of Au seeds and Au@Ag core-shell nanocubes. We further studied the localized surface plasmon resonance properties of the Au@Ag nanocubes as a function of the Ag shell thickness. By comparing with the extinction spectra obtained from theoretical calculations, we derived a critical value around 3 nm for the shell thickness at which the plasmon excitation of the Au cores would be completely screened by the Ag shells. Moreover, these Au@Ag core-shell nanocubes could be converted into Au-based hollow nanostructures containing the original Au seeds in the interiors through a galvanic replacement reaction. PMID:20964400

  18. Control of shell thickness in silica-coating of Au nanoparticles and their X-ray imaging properties.

    PubMed

    Kobayashi, Yoshio; Inose, Hiromitsu; Nakagawa, Tomohiko; Gonda, Kohsuke; Takeda, Motohiro; Ohuchi, Noriaki; Kasuya, Atsuo

    2011-06-15

    This paper describes a performance of precise control of shell thickness in silica-coating of Au nanoparticles based on a sol-gel process, and an investigation into X-ray imaging properties for the silica-coated Au (Au/SiO(2)) particles. The Au nanoparticles with a size of 16.9±1.2 nm prepared through a conventional citrate reduction method were used as core particles. The Au nanoparticles were silica-coated with a sol-gel reaction using tetraethylorthosilicate (TEOS) as a silica source, sodium hydroxide (NaOH) as a catalyst, and (3-aminopropyl) trimethoxysilane (APMS) as a silane coupling agent. An increase in TEOS concentration resulted in an increase in shell thickness. Under certain concentrations of Au, H(2)O, NaOH, and APMS, the Au/SiO(2) particles with silica shell thickness of 6.0-61.0 nm were produced with varying TEOS concentration. Absorption peak wavelength of surface plasmon resonance of the Au/SiO(2) colloid solution depended on silica shell thickness, which agreed approximately with the predictions by Mie theory. The as-prepared colloid solution could be concentrated up to an Au concentration of 0.19 M with salting-out and centrifugation. The concentrated colloid solution showed an X-ray image with high contrast, and a computed tomography value for the colloid solution with an Au concentration of 0.129 M was achieved 1329.7±52.7 HU. PMID:21458820

  19. Effect of dynamical interactions on integrated properties of globular clusters

    NASA Astrophysics Data System (ADS)

    Zhuang, Yulong; Zhang, Fenghui; Anders, Peter; Ruan, Zhifeng; Cheng, Liantao; Kang, Xiaoyu

    2015-02-01

    Globular clusters (GCs) are generally treated as natural validators of simple stellar population (SSP) models. However, there are still some differences between real GCs and SSPs. In this work, we use a direct N-body simulation code NBODY6 to study the influences of dynamical interactions, metallicity and primordial binaries on Milky Way GCs' integrated properties. Our models start with N = 100 000 stars, covering a metallicity range Z = 0.0001 ˜ 0.02, a subset of our models contain primordial binaries, resulting in a binary fraction as currently observed at a model age of GCs. Stellar evolution and external tidal field representative for an average Milky Way GC are taken into consideration. The integrated colours and Lick indices are calculated using BaSeL and Bluered stellar spectral libraries separately. By including dynamical interactions, our model clusters show integrated features (i.e. colours up to 0.01 mag bluer, Hβ up to 0.1 Å greater and [MgFe]' 0.05 Å smaller) making the clusters appear slightly younger than the model clusters without dynamical interactions. This effect is caused mainly by the preferential loss of low-mass stars which have a stronger contribution to redder passbands as well as different spectral features compared to higher mass stars. In addition, this effect is larger at lower metallicities. On the contrary, the incorporation of primordial binaries reduces this effect.

  20. Experimental correlation between nonlinear optical and magnetotransport properties observed in Au-Co thin films

    SciTech Connect

    Yang, Kaida; Kryutyanskiy, Victor; Kolmychek, Irina; Murzina, Tatiana V.; Lukaszew, R. Alejandra

    2016-01-01

    Magnetic materials where at least one dimension is in the nanometer scale typically exhibit different magnetic, magnetotransport, and magnetooptical properties compared to bulk materials. Composite magnetic thin films where the matrix composition, magnetic cluster size, and overall composite film thickness can be experimentally tailored via adequate processing or growth parameters offer a viable nanoscale platform to investigate possible correlations between nonlinear magnetooptical and magnetotransport properties, since both types of properties are sensitive to the local magnetization landscape. As a result, it has been shown that the local magnetization contrast affects the nonlinear magnetooptical properties as well as the magnetotransport properties in magnetic-metal/nonmagnetic metal multilayers; thus, nanocomposite films showcase another path to investigate possible correlations between these distinct properties which may prove useful for sensing applications.

  1. Fe3O4@Au/polyaniline multifunctional nanocomposites: their preparation and optical, electrical and magnetic properties

    NASA Astrophysics Data System (ADS)

    Yu, Qiaozhen; Shi, Minmin; Cheng, Yunan; Wang, Mang; Chen, Hong-zheng

    2008-07-01

    Fe3O4@Au/polyaniline (PANI) nanocomposites were fabricated by in situ polymerization in the presence of mercaptocarboxylic acid. The mercaptocarboxylic acid was used to introduce hydrogen bonding and/or electrostatic interaction; it acts as a template in the formation of Fe3O4@Au/PANI nanorods. The morphology and structure of the resulting nanocomposites were analyzed by scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy, x-ray diffraction and x-ray energy dispersion spectroscopy (EDS). It was found that the nanocomposites were rod-like with an average diameter of 153 nm, and they exhibited a core-shell structure. A UV-visible spectrometer, semiconductor parameter analyzer and vibrating sample magnetometer (VSM) were used to characterize the optical, electrical and magnetic properties of the Fe3O4@Au/PANI nanocomposites. It was interesting to find that these properties are dependent on the molar ratio of Au to Fe3O4 when the molar ratio of Fe3O4@Au to PANI is fixed. The magnetic property of the Fe3O4@Au/PANI nanocomposite is very close to superparamagnetic behavior.

  2. Imaging with Mass Spectrometry: A SIMS and VUV-Photoionization Study of Ion-Sputtered Atoms and Clusters from GaAs and Au

    SciTech Connect

    Takahashi, Lynelle; Zhou, Jia; Wilson, Kevin R.; Leone, Stephen R.; Ahmed, Musahid

    2008-12-05

    A new mass spectrometry surface imaging method is presented in which ion-sputtered neutrals are postionized by wavelength-tunable vacuum ultraviolet (VUV) light from a synchrotron source. Mass spectra and signal counts of the photoionized neutrals from GaAs (100) and Au are compared to those of the secondary ions. While clusters larger than dimers are more efficiently detected as secondary ions, certain species, such as As2, Au and Au2, are more efficiently detected through the neutral channel. Continuously tuning the photon wavelength allows photoionization efficiency (PIE) curves to be obtained for sputtered Asm (m=1,2) and Aun (n=1-4). From the observed ionization thresholds, sputtered neutral As and Au show no clear evidence of electronic excitation, while neutral clusters have photoionization onsets shifted to lower energies by ~;;0.3 eV. These shifts are attributed to unresolved vibrational and rotational excitations. High-spatial resolution chemical imaging with synchrotron VUV postionization is demonstrated at two different photon energies using a copper TEM grid embedded in indium. The resulting images are used to illustrate the use of tunable VUV light for verifying mass peak assignments by exploiting the unique wavelength-dependent PIE of each sputtered neutral species. This capability is valuable for identifying compounds when imaging chemically complex systems with mass spectrometry-based techniques.

  3. Multiple adsorption of molecular oxygen on small Au/Pd cationic clusters at finite temperature. A van der Waals density functional study

    NASA Astrophysics Data System (ADS)

    Fernández, Eva María; Balbás, Luis Carlos

    2016-06-01

    The adsorption of molecular oxygen on cationic bimetallic palladium/gold clusters, Au n Pdm + (n + m ≤ 5), is studied by means of self-consistent density functional calculations including long range van der Waals non-local interactions. A single O2 molecule is adsorbed preferably on top of Pd sites for m = 0, 1, but bridge or hollow locations between Pd atoms are preferred for m ≥ 2. In the later cases, both the O2 electronic charge and the O-O distance increase as compared with the values for free O2, leading to negatively charged O2 superoxo species which facilitates the CO oxidation. Multiple sequential adsorption of several O2 is considered for the n + m ≤ 3 clusters, which occurs with decreasing adsorption energy, except when severe distortion of the bimetallic support appears. The Gibbs free energy of Au n Pd2 - n + O 2 x complexes with n = 1-2 and x = 1-5 is computed at temperatures 0 K, 50 K, 150 K, and 300 K. We obtain that Pd 2+ (PdAu+) can adsorb 5 (4) oxygen molecules at ambient temperature; however, Au 2+ can adsorb up to three O2 molecules when the temperature is lower than 150 K.

  4. ISO Lensing Studies: background galaxies and foreground cluster properties

    NASA Astrophysics Data System (ADS)

    Perez-Martinez, Ricardo

    2003-02-01

    A number of ISO programmes, totaling over 100 hours of observation time, made use of the gravitational lensing phenomenon to extend the sensitivity of ISO observations. Substantial results derived from those programmes have been published, or are in the peer review process, addressing the MIR properties of the background lensed galaxy population. These results, which have important implications for galaxy evolution, and which resolve a large fraction of the 15 and 7 μm infrared-background light, will be briefly summarised. But the data has much further potential. Little has been published to date concerning the implications of the ISO lensing data for the foreground clusters themselves, nor addressing the overlap between the observed ISO sources and lensed populations seen at X-Ray and Sub-mm wavelengths. We report briefly on an ongoing programme to systematically reassess the set of ISO observations of lensing galaxy clusters and to describe and compare the IR properties of the clusters themselves. The overlap between ISO source lists and recently published lists of X-Ray and Sub-mm sources in the same fields is under study.

  5. Lead-free solder alloys: Thermodynamic properties of the (Au + Sb + Sn) and the (Au + Sb) system

    PubMed Central

    Hindler, Michael; Guo, Zhongnan; Mikula, Adolf

    2012-01-01

    The thermodynamic properties of liquid (Au–Sb–Sn) alloys were studied with an electromotive force (EMF) method using the eutectic mixture of KCl/LiCl with addition of SnCl2 as a liquid electrolyte. Activities of Sn in the liquid alloys were measured at three cross-sections with constant molar ratios of Au:Sb = 2:1, 1:1, and 1:2 with tin in the concentration range between 5 at.% and 90 at.% from the liquidus of the samples up to 1073 K. The integral Gibbs excess energies and the integral enthalpies at 873 K were calculated by Gibbs–Duhem integration. Additionally liquid Au–Sb alloys have been measured at 913 K with the EMF method as no reliable data for the Gibbs excess energies have been found in literature. The eutectic mixture of KCl/LiCl with addition of SbCl3 has been used as an electrolyte for the measurements. The Gibbs excess energies from the (Au + Sb) system were necessary for the integration of the thermodynamic properties of the ternary (Au + Sb + Sn) system. PMID:24926101

  6. Transport properties of zigzag graphene nanoribbon decorated with copper clusters

    NASA Astrophysics Data System (ADS)

    Berahman, M.; Sheikhi, M. H.

    2014-09-01

    Using non-equilibrium green function with density functional theory, the present study investigates the transport properties of decorated zigzag graphene nanoribbon with a copper cluster. We have represented the decoration of zigzag graphene nanoribbon with single copper atom and cluster containing two and three copper atoms. In all the cases, copper atoms tend to occupy the edge state. In addition, we have shown that copper can alter the current-voltage characteristic of zigzag graphene nanoribbon and create new fluctuations and negative differential resistance. These alternations are made due to discontinuity in the combination of orbitals along the graphene nanoribbon. Decoration alters these discontinuities and creates more visible fluctuations. However, in low bias voltages, the changes are similar in all the cases. The study demonstrates that in the decorated zigzag graphene nanoribbon, the edge states are the main states for transporting electron from one electrode to another.

  7. Propagation properties of magnetic holes - MMS and Cluster observations

    NASA Astrophysics Data System (ADS)

    Hamrin, Maria; Yao, Shutao; Shi, Quanqi; De Spiegeleer, Alexandre; Pitkänen, Timo; Li, Zeyu; Wang, Xiaogang; Tian, Anmin; Sun, Weijie; Wang, Mengmeng; Burch, Jim

    2016-04-01

    Magnetic holes (MHs) are structures showing a significant decrease in the magnetic field magnitude. Previous investigations suggest that MHs can be excited by the mirror instability, hence implying that they are "frozen" into the plasma flow. Another possible candidate for explaining the observations of LMDs is the soliton wave, which can propagate with respect to the plasma flow. In this study we use multi-spacecraft MMS and Cluster data to investigate MHs in the solar wind, magnetosheath and magnetospheric plasma. Various methods are used to obtain propagation properties of the MHs. Our results are compared with predictions from mirror mode and soliton wave theories. We find that 8 of 10 MH events detected by Cluster in the plasma sheet are propagating in the plasma flow, and they are considered to be generated by soliton waves.

  8. Transport properties of zigzag graphene nanoribbon decorated with copper clusters

    SciTech Connect

    Berahman, M.; Sheikhi, M. H.

    2014-09-07

    Using non-equilibrium green function with density functional theory, the present study investigates the transport properties of decorated zigzag graphene nanoribbon with a copper cluster. We have represented the decoration of zigzag graphene nanoribbon with single copper atom and cluster containing two and three copper atoms. In all the cases, copper atoms tend to occupy the edge state. In addition, we have shown that copper can alter the current-voltage characteristic of zigzag graphene nanoribbon and create new fluctuations and negative differential resistance. These alternations are made due to discontinuity in the combination of orbitals along the graphene nanoribbon. Decoration alters these discontinuities and creates more visible fluctuations. However, in low bias voltages, the changes are similar in all the cases. The study demonstrates that in the decorated zigzag graphene nanoribbon, the edge states are the main states for transporting electron from one electrode to another.

  9. A new 19-metal-atom cluster [(Me2PhP)10Au12Ag7(NO3)9] with a nearly staggered-staggered M5 ring configuration.

    PubMed

    Nunokawa, Keiko; Ito, Mitsuhiro; Sunahara, Tetsuya; Onaka, Satoru; Ozeki, Tomoji; Chiba, Hirokazu; Funahashi, Yasuhiro; Masuda, Hideki; Yonezawa, Tetsu; Nishihara, Hiroshi; Nakamoto, Masami; Yamamoto, Mari

    2005-08-21

    New mixed metal clusters with M19 metal frameworks have been synthesized by NaBH4 reduction of Au(NO3)(PMe2Ph) together with AgNO3 in ethanol. Single crystal X-ray diffraction has revealed Au12Ag7 and Au17Ag2 metal skeletons for these clusters, which are best described in terms of bicapped pentagonal antiprismatic cages with a staggered-staggered M(5) ring configuration. These clusters connect the missing link between M13 icosahedral and M25 biicosahedral clusters providing a view of the cluster growth process. A TEM image of this cluster has been observed, which has clearly demonstrated single-sized nano-particles of less than 1.0 nm.

  10. Interfacial oxygen under TiO{sub 2} supported Au clusters revealed by a genetic algorithm search

    SciTech Connect

    Vilhelmsen, Lasse B.; Hammer, Bjørk

    2013-11-28

    We present a density functional theory study of the oxidation of 1D periodic rods supported along the [001] direction on the rutile TiO{sub 2}(110) surface. The study shows evidence for an oxidation of the interface between the supported Au and the TiO{sub 2} crystal. The added O atoms adsorb at the 5f-Ti atoms in the through under the Au rod and are stabilized by charge transfer from the nearest Au atoms. Despite an extensive search, we find no low energy barrier pathways for CO oxidation involving CO adsorbed on Au and O at the perimeter of the Au/TiO{sub 2} interface. This is in part attributed the weak adsorption of CO on cationic Au at the perimeter.

  11. Experimental correlation between nonlinear optical and magnetotransport properties observed in Au-Co thin films

    DOE PAGESBeta

    Yang, Kaida; Kryutyanskiy, Victor; Kolmychek, Irina; Murzina, Tatiana V.; Lukaszew, R. Alejandra

    2016-01-01

    Magnetic materials where at least one dimension is in the nanometer scale typically exhibit different magnetic, magnetotransport, and magnetooptical properties compared to bulk materials. Composite magnetic thin films where the matrix composition, magnetic cluster size, and overall composite film thickness can be experimentally tailored via adequate processing or growth parameters offer a viable nanoscale platform to investigate possible correlations between nonlinear magnetooptical and magnetotransport properties, since both types of properties are sensitive to the local magnetization landscape. As a result, it has been shown that the local magnetization contrast affects the nonlinear magnetooptical properties as well as the magnetotransport propertiesmore » in magnetic-metal/nonmagnetic metal multilayers; thus, nanocomposite films showcase another path to investigate possible correlations between these distinct properties which may prove useful for sensing applications.« less

  12. Au25 cluster functionalized metal-organic nanostructures for magnetically targeted photodynamic/photothermal therapy triggered by single wavelength 808 nm near-infrared light

    NASA Astrophysics Data System (ADS)

    Yang, Dan; Yang, Guixin; Gai, Shili; He, Fei; An, Guanghui; Dai, Yunlu; Lv, Ruichan; Yang, Piaoping

    2015-11-01

    Near-infrared (NIR) light-induced cancer therapy has gained considerable interest, but pure inorganic anti-cancer platforms usually suffer from degradation issues. Here, we designed metal-organic frameworks (MOFs) of Fe3O4/ZIF-8-Au25 (IZA) nanospheres through a green and economic procedure. The encapsulated Fe3O4 nanocrystals not only produce hyperthemal effects upon NIR light irradiation to effectively kill tumor cells, but also present targeting and MRI imaging capability. More importantly, the attached ultrasmall Au25(SR)18- clusters (about 2.5 nm) produce highly reactive singlet oxygen (1O2) to cause photodynamic effects through direct sensitization under NIR light irradiation. Furthermore, the Au25(SR)18- clusters also give a hand to the hyperthemal effect as photothermal fortifiers. This nanoplatform exhibits high biocompatibility and an enhanced synergistic therapeutic effect superior to any single therapy, as verified by in vitro and in vivo assay. This image-guided therapy based on a metal-organic framework may stimulate interest in developing other kinds of metal-organic materials with multifunctionality for tumor diagnosis and therapy.Near-infrared (NIR) light-induced cancer therapy has gained considerable interest, but pure inorganic anti-cancer platforms usually suffer from degradation issues. Here, we designed metal-organic frameworks (MOFs) of Fe3O4/ZIF-8-Au25 (IZA) nanospheres through a green and economic procedure. The encapsulated Fe3O4 nanocrystals not only produce hyperthemal effects upon NIR light irradiation to effectively kill tumor cells, but also present targeting and MRI imaging capability. More importantly, the attached ultrasmall Au25(SR)18- clusters (about 2.5 nm) produce highly reactive singlet oxygen (1O2) to cause photodynamic effects through direct sensitization under NIR light irradiation. Furthermore, the Au25(SR)18- clusters also give a hand to the hyperthemal effect as photothermal fortifiers. This nanoplatform exhibits high

  13. Electrochemical and optical properties of two dimensional electrostatic assembly of Au nanocrystals.

    PubMed

    Kakkassery, Joseph J; Abid, Jean-Pierre; Carrara, Michel; Fermín, David J

    2004-01-01

    The spectroscopic and electrochemical properties of two-dimensional electrostatic assembly of Au nanocrystals are examined on poly-L-lysine (pLys) modified gold electrodes. The surface preparation for the nanoparticle deposition involved the self-assembly of a monolayer of 11-mercaptoundecanoic acid on the electrode surface, followed by the electrostatic deposition of pLys from aqueous solution. The polyelectrolyte layer acts as the electrostatic anchor for the Au particles. Electrostatically stabilised Au particles were prepared by homogeneous reduction in the presence of citrate, yielding monodispersed colloidal suspension with an average diameter of 18 +/- 2 nm. After 4 h of deposition, the citrate-stabilised particles reach a maximum surface density of (8.2 +/- 0.1) x 10(10) particles cm(-2), with an average edge-to-edge distance of 25 nm. The particle surface density was estimated from scanning electron micrographs. Kelvin probe measurements were employed for examining changes in surface dipole introduced by the 2D array of nanocrystals. From simple electrostatic arguments, the apparent static dipole moment per particle was estimated of the order of 2700 D. The strong interaction between the nanocrystals and the pLys layer is responsible for the surface charge displacement, leading to changes in the surface dipole of 0.35 eV. These electrostatic interactions also manifest itself by the red shift of the plasmon resonance of the assembly with respect to the aqueous colloidal suspension. Analysis of the spectral broadening was attempted within the framework of the so-called coherent-potential approximation. Finally, electrochemical studies in 1,2-dichloroethane show a large electronic overlap between the nanocrystals and the metal substrate. Results obtained from electrochemical impedance spectroscopy strongly suggest that the electrostatic assembly of nanocrystal behaves like a 2D array of randomly distributed spherical nanoelectrodes.

  14. High-accuracy coupled cluster calculations of atomic properties

    SciTech Connect

    Borschevsky, A.; Yakobi, H.; Eliav, E.; Kaldor, U.

    2015-01-22

    The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm{sup −1}, the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues.

  15. High-accuracy coupled cluster calculations of atomic properties

    NASA Astrophysics Data System (ADS)

    Borschevsky, A.; Yakobi, H.; Eliav, E.; Kaldor, U.

    2015-01-01

    The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm-1, the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues.

  16. Homogeneous nucleation rate measurements and the properties of critical clusters

    SciTech Connect

    Wyslouzil, Barbara E.; Strey, Reinhard; Wölk, Judith; Wilemski, Gerald; Kim, Yoojeong

    2009-10-06

    By combining a range of experimental techniques, quantitative nucleation rate measurements can now be made over {approx} 20 orders of magnitude. These rates can be used to directly test the predictions of nucleation theories or scaling laws. They can also provide direct information regarding the properties of the critical clusters - the first fragments of the new phase that are in unstable equilibrium with the supersaturated mother phase. This paper reviews recent progress in the field of vapor phase nucleation with a special focus on integrating the results from supersonic nozzle and nucleation pulse chamber studies.

  17. Electrical properties of fullerenol C{sub 60}(OH){sub 10}/Au interface

    SciTech Connect

    Sakaino, Masamichi Sun, Yong; Morimoto, Fumio

    2014-01-14

    Electrical properties of the C{sub 60}(OH){sub 10}/Au contact have been studied by measuring its current-voltage characteristics in the temperature range of 300–500 K. The Schottky barrier of the C{sub 60}(OH){sub 10}/Au contact was confirmed to be 0.70±0.02 eV from Arrhenius plots of the current-voltage characteristics measured at various bias voltages as well as various preparation conditions of the C{sub 60}(OH){sub 10} material. Significant effect of the applied electric field on the barrier height has not been observed in the range of 0.1–2.0 MVm{sup −1}. The effects of both the charge transfer from C{sub 60} cage to OH groups and the crystallinity of the C{sub 60}(OH){sub 10} material on the Schottky barrier were discussed on the basis of x-ray photoemission spectroscopy and x-ray diffraction analyses.

  18. Properties of plasmonic arrays produced by pulsed-laser nanostructuring of thin Au films

    PubMed Central

    Siuzdak, Katarzyna; Atanasov, Peter A; Bittencourt, Carla; Dikovska, Anna; Nedyalkov, Nikolay N; Śliwiński, Gerard

    2014-01-01

    Summary A brief description of research advances in the area of short-pulse-laser nanostructuring of thin Au films is followed by examples of experimental data and a discussion of our results on the characterization of structural and optical properties of gold nanostructures. These consist of partially spherical or spheroidal nanoparticles (NPs) which have a size distribution (80 ± 42 nm) and self-organization characterized by a short-distance order (length scale ≈140 nm). For the NP shapes produced, an observably broader tuning range (of about 150 nm) of the surface plasmon resonance (SPR) band is obtained by renewal thin film deposition and laser annealing of the NP array. Despite the broadened SPR bands, which indicate damping confirmed by short dephasing times not exceeding 4 fs, the self-organized Au NP structures reveal quite a strong enhancement of the optical signal. This was consistent with the near-field modeling and micro-Raman measurements as well as a test of the electrochemical sensing capability. PMID:25551038

  19. Connectivity properties of the random-cluster model

    NASA Astrophysics Data System (ADS)

    Weigel, Martin; Metin Elci, Eren; Fytas, Nikolaos G.

    2016-02-01

    We investigate the connectivity properties of the random-cluster model mediated by bridge bonds that, if removed, lead to the generation of new connected components. We study numerically the density of bridges and the fragmentation kernel, i.e., the relative sizes of the generated fragments, and find that these quantities follow a scaling description. The corresponding scaling exponents are related to well known equilibrium critical exponents of the model. Using the Russo-Margulis formalism, we derive an exact relation between the expected density of bridges and the number of active edges. The same approach allows us to study the fluctuations in the numbers of bridges, thereby uncovering a new singularity in the random- cluster model as q < 4 cos2 (π/√3) in two dimensions. For numerical simulations of the model directly in the language of individual bonds, known as Sweeny's algorithm, the prevalence of bridges and the scaling of the sizes of clusters connected by bridges and candidate-bridges play a pivotal role. We discuss several different implementations of the necessary connectivity algorithms and assess their relative performance.

  20. Asymmetric photoelectric property of transparent TiO2 nanotube films loaded with Au nanoparticles

    NASA Astrophysics Data System (ADS)

    Wang, Hui; Liang, Wei; Liu, Yiming; Zhang, Wanggang; Zhou, Diaoyu; Wen, Jing

    2016-11-01

    Semitransparent composite films of Au loaded TiO2 nanotubes (TNT-Au) were prepared by sputtering Au nanoparticles on highly transparent TiO2 nanotubes films, which were fabricated directly on FTO glasses by anodizing the Ti film sputtered on the FTO glasses. Compared with pure TNT films, the prepared TNT-Au films possessed excellent absorption ability and high photocurrent response and improved photocatalytic activity under visible-light irradiation. It could be concluded that Au nanoparticles played important roles in improving the photoelectrochemical performance of TNT-Au films. Moreover, in this work, both sides of TNT-Au films were researched and compared owing to theirs semitransparency. It was firstly found that the photoelectric activity of TNT-Au composite films with back-side illumination was obviously superior to front-side illumination.

  1. Recent Impacts on Mars: Cluster Properties and Seismic Signal Predictions

    NASA Astrophysics Data System (ADS)

    Justine Daubar, Ingrid; Schmerr, Nicholas; Banks, Maria; Marusiak, Angela; Golombek, Matthew P.

    2016-10-01

    Impacts are a key source of seismic waves that are a primary constraint on the formation, evolution, and dynamics of planetary objects. Geophysical missions such as InSight (Banerdt et al., 2013) will monitor seismic signals from internal and external sources. New martian craters have been identified in orbital images (Malin et al., 2006; Daubar et al., 2013). Seismically detecting such impacts and subsequently imaging the resulting craters will provide extremely accurate epicenters and source crater sizes, enabling calibration of seismic velocities, the efficiency of impact-seismic coupling, and retrieval of detailed regional and local internal structure.To investigate recent impact-induced seismicity on Mars, we have assessed ~100 new, dated impact sites. In approximately half of new impacts, the bolide partially disintegrates in the atmosphere, forming multiple craters in a cluster. We incorporate the resulting, more complex, seismic effects in our model. To characterize the variation between sites, we focus on clustered impacts. We report statistics of craters within clusters: diameters, morphometry indicating subsurface layering, strewn-field azimuths indicating impact direction, and dispersion within clusters indicating combined effects of bolide strength and elevation of breakup.Measured parameters are converted to seismic predictions for impact sources using a scaling law relating crater diameter to the momentum and source duration, calibrated for impacts recorded by Apollo (Lognonne et al., 2009). We use plausible ranges for target properties, bolide densities, and impact velocities to bound the seismic moment. The expected seismic sources are modeled in the near field using a 3-D wave propagation code (Petersson et al., 2010) and in the far field using a 1-D wave propagation code (Friederich et al., 1995), for a martian seismic model. Thus we calculate the amplitudes of seismic phases at varying distances, which can be used to evaluate the detectability

  2. Optical properties of Ag nanoparticle-polymer composite film based on two-dimensional Au nanoparticle array film

    PubMed Central

    2014-01-01

    The nanocomposite polyvinyl pyrrolidone (PVP) films containing Ag nanoparticles and Rhodamine 6G are prepared on the two-dimensional distinctive continuous ultrathin gold nanofilms. We investigate the optical properties and the fluorescence properties of silver nanoparticles-PVP polymer composite films influenced by Ag nanoparticles and Au nanoparticles. Absorption spectral analysis suggests that the prominently light absorption in Ag nanowire/PVP and Ag nanowire/PVP/Au film arises from the localized surface plasmon resonance of Ag nanowire and Au nanofilm. The enhanced fluorescence is observed in the presence of Ag nanowire and Au nanofilm, which is attributed to the excitation of surface plasmon polariton resonance of Ag nanowire and Au nanofilm. The gold nanofilm is proven to be very effective fluorescence resonance energy transfer donors. The fabricated novel structure, gold ultrathin continuous nanofilm, possesses high surface plasmon resonance properties and prominent fluorescence enhancement effect. Therefore, the ultrathin continuous gold nanofilm is an active substrate on nanoparticle-enhanced fluorescence. PMID:24685186

  3. Clustering properties, Jack polynomials and unitary conformal field theories

    NASA Astrophysics Data System (ADS)

    Estienne, Benoit; Regnault, Nicolas; Santachiara, Raoul

    2010-01-01

    Recently, Jack polynomials have been proposed as natural generalizations of Z Read-Rezayi states describing non-Abelian fractional quantum Hall systems. These polynomials are conjectured to be related to correlation functions of a class of W-conformal field theories based on the Lie algebra A. These theories can be considered as non-unitary solutions of a more general series of CFTs with Z symmetry, the parafermionic theories. Starting from the observation that some parafermionic theories admit unitary solutions as well, we show, by computing the corresponding correlation functions, that these theories provide trial wavefunctions which satisfy the same clustering properties as the non-unitary ones. We show explicitly that, although the wavefunctions constructed by unitary CFTs cannot be expressed as a single Jack polynomial, they still show a fine structure where the mathematical properties of the Jack polynomials play a major role.

  4. Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems.

    PubMed

    Rossi, Giulia; Ferrando, Riccardo; Rapallo, Arnaldo; Fortunelli, Alessandro; Curley, Benjamin C; Lloyd, Lesley D; Johnston, Roy L

    2005-05-15

    Genetic algorithm global optimization of Ag-Pd, Ag-Au, and Pd-Pt clusters is performed. The 34- and 38-atom clusters are optimized for all compositions. The atom-atom interactions are modeled by a semiempirical potential. All three systems are characterized by a small size mismatch and a weak tendency of the larger atoms to segregate at the surface of the smaller ones. As a result, the global minimum structures exhibit a larger mixing than in Ag-Cu and Ag-Ni clusters. Polyicosahedral structures present generally favorable energetic configurations, even though they are less favorable than in the case of the size-mismatched systems. A comparison between all the systems studied here and in the previous paper (on size-mismatched systems) is presented.

  5. Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au3(-)[H2O]n (n = 0-2).

    PubMed

    Lisinetskaya, Polina G; Braun, Christian; Proch, Sebastian; Kim, Young Dok; Ganteför, Gerd; Mitrić, Roland

    2016-03-01

    We present a joint theoretical and experimental study of excited state dynamics in pure and hydrated anionic gold clusters Au3(-)[H2O]n (n = 0-2). We employ mixed quantum-classical dynamics combined with femtosecond time-resolved photoelectron spectroscopy in order to investigate the influence of hydration on excited state lifetimes and photo-dissociation dynamics. A gradual decrease of the excited state lifetime with the number of adsorbed water molecules as well as gold cluster fragmentation quenching by two or more water molecules are observed both in experiment and in simulations. Non-radiative relaxation and dissociation in excited states are found to be responsible for the excited state population depletion. Time constants of these two processes strongly depend on the number of water molecules leading to the possibility to modulate excited state dynamics and fragmentation of the anionic cluster by adsorption of water molecules.

  6. Fabrication and temperature-dependent magnetic properties of one-dimensional multilayer Au–Ni–Au–Ni–Au nanowires

    SciTech Connect

    Ishrat, S.; Maaz, K.; Lee, Kyu-Joon; Jung, Myung-Hwa; Kim, Gil-Ho

    2014-02-15

    Multilayer Au–Ni–Au–Ni–Au nanowires with a controlled diameter of ∼100 nm were synthesized by electrochemical deposition in porous alumina templates. The length of each Ni-segment was controlled up to ∼230 nm, while the length of the Au segment sandwiched between two Ni segments was ∼180 nm. X-ray diffraction patterns and energy-dispersive X-ray spectra confirmed the formation of purely crystalline nanowires. The magnetic properties of the multilayer Au–Ni–Au–Ni–Au nanowires were investigated in the temperature range 2–300 K. Room-temperature magnetic hysteresis confirmed the ferromagnetic nature of the nanowires. The plot of coercivity as a function of temperature (from 2 to 300 K) followed law applicable for ferromagnetic nanostructures. The magnetization tended to increase as the temperature decreased, following the modified Bloch's law similar to ferromagnetic nanoparticles. - Graphical abstract: (a) SEM image of Au–Ni–Au–Ni–Au nanowire with 230 nm Ni segment length and 180 nm Au sandwiched between Ni segments (b) Kneller's law (c) Bloch's law Display Omitted - Highlights: • Electrochemical fabrication of Au–Ni–Au–Ni–Au nanowires in alumina templates. • Formation of beadlike structure of Ni segments. • Coercivity versus T follows Kneller's law for ferromagnetic materials. • Magnetization as a function of temperature follows the modified Bloch's law.

  7. Au25 cluster functionalized metal-organic nanostructures for magnetically targeted photodynamic/photothermal therapy triggered by single wavelength 808 nm near-infrared light.

    PubMed

    Yang, Dan; Yang, Guixin; Gai, Shili; He, Fei; An, Guanghui; Dai, Yunlu; Lv, Ruichan; Yang, Piaoping

    2015-12-14

    Near-infrared (NIR) light-induced cancer therapy has gained considerable interest, but pure inorganic anti-cancer platforms usually suffer from degradation issues. Here, we designed metal-organic frameworks (MOFs) of Fe3O4/ZIF-8-Au25 (IZA) nanospheres through a green and economic procedure. The encapsulated Fe3O4 nanocrystals not only produce hyperthemal effects upon NIR light irradiation to effectively kill tumor cells, but also present targeting and MRI imaging capability. More importantly, the attached ultrasmall Au25(SR)18(-) clusters (about 2.5 nm) produce highly reactive singlet oxygen ((1)O2) to cause photodynamic effects through direct sensitization under NIR light irradiation. Furthermore, the Au25(SR)18(-) clusters also give a hand to the hyperthemal effect as photothermal fortifiers. This nanoplatform exhibits high biocompatibility and an enhanced synergistic therapeutic effect superior to any single therapy, as verified by in vitro and in vivo assay. This image-guided therapy based on a metal-organic framework may stimulate interest in developing other kinds of metal-organic materials with multifunctionality for tumor diagnosis and therapy. PMID:26540558

  8. Electrochemical behavior of polypyrrol/AuNP composites deposited by different electrochemical methods: sensing properties towards catechol

    PubMed Central

    García-Hernández, Celia; Medina-Plaza, Cristina; Martín-Pedrosa, Fernando; Blanco, Yolanda; de Saja, José Antonio

    2015-01-01

    Summary Two different methods were used to obtain polypyrrole/AuNP (Ppy/AuNP) composites. One through the electrooxidation of the pyrrole monomer in the presence of colloidal gold nanoparticles, referred to as trapping method (T), and the second one by electrodeposition of both components from one solution containing the monomer and a gold salt, referred to as cogeneration method (C). In both cases, electrodeposition was carried out through galvanostatic and potentiostatic methods and using platinum (Pt) or stainless steel (SS) as substrates. Scanning electron microscopy (SEM) demonstrated that in all cases gold nanoparticles of similar size were uniformly dispersed in the Ppy matrix. The amount of AuNPs incorporated in the Ppy films was higher when electropolymerization was carried out by chronopotentiometry (CP). Besides, cogeneration method allowed for the incorporation of a higher number of AuNPs than trapping. Impedance experiments demonstrated that the insertion of AuNPs increased the conductivity. As an electrochemical sensor, the Ppy/AuNp deposited on platinum exhibited a strong electrocatalytic activity towards the oxidation of catechol. The effect was higher in films obtained by CP than in films obtained by chronoamperometry (CA). The influence of the method used to introduce the AuNPs (trapping or cogeneration) was not so important. The limits of detection (LOD) were in the range from 10−5 to 10−6 mol/L. LODs attained using films deposited on platinum were lower due to a synergy between AuNPs and platinum that facilitates the electron transfer, improving the electrocatalytic properties. Such synergistic effects are not so pronounced on stainless steel, but acceptable LOD are attained with lower price sensors. PMID:26665076

  9. Electrochemical behavior of polypyrrol/AuNP composites deposited by different electrochemical methods: sensing properties towards catechol.

    PubMed

    García-Hernández, Celia; García-Cabezón, Cristina; Medina-Plaza, Cristina; Martín-Pedrosa, Fernando; Blanco, Yolanda; de Saja, José Antonio; Rodríguez-Méndez, María Luz

    2015-01-01

    Two different methods were used to obtain polypyrrole/AuNP (Ppy/AuNP) composites. One through the electrooxidation of the pyrrole monomer in the presence of colloidal gold nanoparticles, referred to as trapping method (T), and the second one by electrodeposition of both components from one solution containing the monomer and a gold salt, referred to as cogeneration method (C). In both cases, electrodeposition was carried out through galvanostatic and potentiostatic methods and using platinum (Pt) or stainless steel (SS) as substrates. Scanning electron microscopy (SEM) demonstrated that in all cases gold nanoparticles of similar size were uniformly dispersed in the Ppy matrix. The amount of AuNPs incorporated in the Ppy films was higher when electropolymerization was carried out by chronopotentiometry (CP). Besides, cogeneration method allowed for the incorporation of a higher number of AuNPs than trapping. Impedance experiments demonstrated that the insertion of AuNPs increased the conductivity. As an electrochemical sensor, the Ppy/AuNp deposited on platinum exhibited a strong electrocatalytic activity towards the oxidation of catechol. The effect was higher in films obtained by CP than in films obtained by chronoamperometry (CA). The influence of the method used to introduce the AuNPs (trapping or cogeneration) was not so important. The limits of detection (LOD) were in the range from 10(-5) to 10(-6) mol/L. LODs attained using films deposited on platinum were lower due to a synergy between AuNPs and platinum that facilitates the electron transfer, improving the electrocatalytic properties. Such synergistic effects are not so pronounced on stainless steel, but acceptable LOD are attained with lower price sensors.

  10. Composition-Structure-Property Relations in Au35-68Cu49-15Al16-17 Shape Memory Thin Films

    NASA Astrophysics Data System (ADS)

    Buenconsejo, Pio John S.; Pfetzing-Micklich, Janine; Paulus, Michael; Sternemann, Christian; Ludwig, Alfred

    2016-03-01

    The phase transformation behaviour, structure and mechanical properties of Au35-68Cu49-15Al16-17 thin film shape memory alloys (SMA) have been investigated, with emphasis on the effects of Au content. The results revealed the underlying composition-structure-property relations. The thermal transformation hysteresis (Δ T) is wide (~55 K) for thin films with Au <50 at.%, while it is narrow (~15 K) for thin films with Au >50 at.%. This behaviour is correlated with the change in lattice constant of β-(Au-Cu-Al) (a β ), suggesting a structural origin on the Δ T behaviour. The mechanical properties, such as hardness and elastic modulus, varied in the range of 2-4 and 70-120 GPa, respectively. The optimum Au composition range for tuning the functional property is between 43 and 55 at.% Au, where the least amount of non-transforming phases form and Δ T can be tailored between 55 K (43 at.% Au) and 17 K (55 at.% Au). This is important for the development and practical application of Au-Cu-Al based thin film SMA.

  11. Statistics of physical properties of dark matter clusters

    SciTech Connect

    Shaw, Laurie; Weller, Jochen; Ostriker, Jeremiah P.; Bode, Paul; /Princeton U. Observ.

    2005-09-01

    We have identified over 2000 well resolved cluster halos, and also their associated bound subhalos, from the output of 1024{sup 3} particle cosmological N-body simulation (of box size 320h{sup -1}Mpc and softening length 3.2h{sup -1}kpc). We present an algorithm to identify those halos still in the process of relaxing into dynamical equilibrium, and a detailed analysis of the integral and internal physical properties for all the halos in our sample. The majority are prolate, and tend to rotate around their minor principle axis. We find there to be no correlation between the spin and virial mass of the clusters halos and that the higher mass halos are less dynamically relaxed and have a lower concentration. Additionally, the orbital angular momentum of the substructure is typically well aligned with the rotational angular momentum of the ''host'' halo. There is also evidence of the transfer of angular momentum from subhalos to their host. Overall, we find that measured halo properties are often significantly influenced by the fraction of mass contained within substructure. Dimensionless properties do depend weakly on the ratio of halo mass (M{sub h}) to our characteristic mass scale (M{sub *} = 8 x 10{sup 14}h{sup -1}M{sub {circle_dot}}). This lack of self-similarity is in the expected sense in that, for example, ''old halos'' with M{sub h}/M{sub *} << 1 have less substructure than ''young halos'' with M{sub h}/M{sub *} >> 1.

  12. Carbide cluster metallofullerenes: structure, properties, and possible origin.

    PubMed

    Lu, Xing; Akasaka, Takeshi; Nagase, Shigeru

    2013-07-16

    Endohedral metallofullerenes (EMFs) are hybrid molecules with different metallic species encapsulated inside the fullerene cages. In addition to conventional EMFs that contain only metal ions, researchers have constructed novel compounds that encapsulate metallic clusters of nitride, carbide, oxide, cyanide, and sulfide. Among these structures, carbide cluster metallofullerenes (CCMFs) are unique because their synthesis requires only graphite and the metal source. As a result the molecular structures of CCMFs are particularly difficult to characterize. Two carbon atoms are encapsulated inside the cage, but they do not participate in constructing the cage framework. Recent X-ray crystallographic studies of EMFs have allowed researchers to unambiguously identify CCMFs (MxC₂@C2n). Previously most of these structures had been described as conventional EMFs Mx@C2n+2. Most of these species are scandium-containing compounds such as Sc3C₂@Ih(7)-C₈₀ [not Sc₃@C3v(7)-C₈₂], Sc₂C₂@C2v(5)-C₈₀ [not Sc₂@C₈₂], Sc₂C₂@Cs(6)-C₈₂ [not Sc₂@Cs(10)-C₈₄], Sc₂C₂@C2v(9)-C₈₂ [not Sc₂@C2v(17)-C₈₄], Sc₂C₂@C3v(8)-C₈₂ [not Sc₂@D2d(23)-C₈₄], and Sc₂C₂@D2d(23)-C₈₄ [not Sc₂@C₈₆]. Additional examples of CCMFs include Gd₂C₂@D₃(85)-C₉₂, Sc₂C₂@C2v(6073)-C₆₈, Ti₂C₂@D3h(5)-C₇₈, M₂C₂@C3v(8)-C₈₂, M₂C₂@Cs(6)-C₈₂ (M = Y, Er, etc.), Y₂C₂@C₈₄, Y₂C₂@D₃(85)-C₉₂, Y₂C₂@D₅(450)-C₁₀₀, and Lu₃C₂@D₂(35)-C₈₈. The existence of so many CCMF species reminds us that the symbol '@' (which denotes the encapsulation status of EMFs) should be used with caution with species whose molecular structures have not been determined unambiguously. This Account presents a detailed summary of all aspects of CCMFs, including historically erroneous assignments and corrected structural characterizations, along with their intrinsic properties such as electrochemical and chemical

  13. Some electrical and structural properties of Cd/CdS/n-Si/Au-Sb sandwich structure

    NASA Astrophysics Data System (ADS)

    Güzeldir, Betül; Sağlam, Mustafa; Ateş, Aytunc

    2012-09-01

    In view of CdS growth is very impotent for technological importance especially solar applications; synthesis of this material remains a topic of great interest for researchers by means of an economically and technically viable method. In the present paper, Cd/CdS/n-Si/Au-Sb sandwich structure has been grown by Successive Ionic Layer Adsorption and Reaction (SILAR) technique. For investigating the structural properties, X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy dispersive X-ray analysis (EDAX) measurements have been performed and it has been seen that films exhibit polycrystalline behavior. The capacitance-voltage (C-V) and conductance/w-voltage (G/w-V) characteristics of Cd/CdS/n-Si/Au-Sb structure have been investigated by considering series resistance and interface states effects. These measurements have been done in the -4 V, 4 V voltage range and in the frequency range of 10 kHz-3 MHz at room temperature. It is seen that, the series resistance (Rs) and interface state density have been strongly depend on frequency. The barrier height, donor concentration, diffusion potential parameters have been determined from the linear C-2-V plot. The barrier height values are obtained between 0.495 and 0.796 eV and doping density values have been ranged from 1.455 × 1014 to 1.999 × 1014 cm-3respectively. The capacitance-frequency (C-f) and conductance/w-frequency (G/w-f) characteristics of Cd/CdS/n-Si/Au-Sb structures have been measured at the various biases 0.00-0.14 V at room temperature. The energy distribution of the interface states (Nss) and their relaxation time (τ) have been determined from the forward bias capacitance-frequency characteristics. The Nss and τ values have ranged from 2.01 × 1012 cm-2 eV-1and 9.68 × 10-4 s in (Ec-0.45) eV-2.86 × 1013 cm-2 eV-1 and 3.81 × 10-4 s in (Ec-0.75) eV, respectively.

  14. Temperature-dependent electrical transport properties of (Au/Ni)/n-GaN Schottky barrier diodes

    NASA Astrophysics Data System (ADS)

    Dogan, Hulya; Elagoz, Sezai

    2014-09-01

    The temperature-dependent electrical properties of (Au/Ni)/n-GaN Schottky barrier diodes (SBDs)have been investigated in the wide temperature range of 40-400 K. The analysis of the main electrical characteristics such as zero-bias barrier height (ΦB0), ideality factor (n) and series resistance (Rs) were found strongly temperature dependent. Such behavior is attributed to barrier inhomogeneities by assuming a Gaussian distribution (GD) of barrier heights (BHs) at the interface. It is evident that the diode parameters such as zero-bias barrier height increases and the ideality factor decreases with increasing temperature. The values of series resistance that are obtained from Cheung's method are decreasing with increasing temperature. The temperature dependence of Schottky barrier height (SBD) and ideality factor (n) are explained by invoking three sets of Gaussian distribution of (SBH) in the temperature ranges of 280-400 K, 120-260 K and 40-100 K, respectively. (Au/Ni)/n-GaN Schottky barrier diode have been shown a Gaussian distribution giving mean BHs (ΦbarB0) of 1.167, 0.652 and 0.356 eV and standard deviation σs of 0.178, 0.087 and 0.133 V for the three temperature regions. A modified ln(I0/T2)-q2σ2/2k2T2 vs. 1/kT plot have given ΦbarB0 and A* as 1.173 eV and 34.750 A/cm2 K2, 0.671 eV and 26.293 A/cm2 K2, 0.354 eV and 10.199 A/cm2 K2, respectively.

  15. Structural characteristics and radiative properties of tropical cloud clusters

    SciTech Connect

    Machado, L.A.T.; Rossow, W.B.

    1993-12-01

    By identifying individual tropical cloud clusters in eight months of the International Satellite Cloud Climatology Project data, the size distribution, average cloud properties, and their variation with system size in tropical convective systems (CS) is examined. The geographic distribution of CS shows a concentration over land areas in the summer hemisphere with little seasonal variation except for the major shift of location into the summer hemisphere. When the tropics are considered as a whole or a region is considered over a whole season, CS of all sizes form a continuous size distribution where the area covered by the clouds in each size range is approximately the same. Land CS show a small excess of the smallest CS and a small deficit of the largest CS in comparison to ocean CS. Average CS cloud properties suggest two major cloud types: One with lower cloud-top pressures and much higher optical thicknesses, associated with deep convection, and one with higher cloud-top pressures and some evidence of a further division into optically thicker and thinner parts. The average properties of these clouds vary in a correlated fashion such that a larger horizontal extent of the convective system cloud is accompanied by a lower convective cloud-top pressure, larger anvil cloud size, and larger anvil cloud optical thickness. These structural properties and their diurnal variation also suggest that the smallest CS may represent a mixture of the formative and dissipative stages of CS, while the medium and large sizes are, principally, the mature stage. A radiative transfer model is used to evaluate the local radiative effects of CS with average cloud properties. The results imply that the mesoscale anvil cloud reinforces the diabatic heating of the atmosphere by the convection and may help sustain these systems at night. The radiative effects of the convective clouds may reinforce the diurnal variation of convection. 80 refs., 17 figs., 3 tabs.

  16. Nickel-aluminum alloy clusters -- structural and dynamical properties

    SciTech Connect

    Jellinek, J.; Krissinel, E.B.

    1997-08-01

    Structural and dynamical properties of mixed Ni{sub n}Al{sub m} alloy clusters mimicked by a many-body potential are studied computationally for all the possible compositions n and m such that n + m = 13. It is shown that the manifold of the usually very large number of the different possible structural forms can be systematized by introducing classes of structures corresponding to the same concentration of the components, geometry and type of the central atom. General definitions of mixing energy and mixing coefficient are introduced, and it is shown that the energy ordering of the structural forms within each class is governed by the mixing coefficient. The peculiarities of the solid-to-liquid-like transition are described as a function of the concentration of the two types of atoms. These peculiarities are correlated with and explained in terms of the energy spectra of the structural forms. Class-dependent features of the dynamics are described and analyzed.

  17. σ-Aromatic cyclic M3(+) (M = Cu, Ag, Au) clusters and their complexation with dimethyl imidazol-2-ylidene, pyridine, isoxazole, furan, noble gases and carbon monoxide.

    PubMed

    Pan, Sudip; Saha, Ranajit; Mandal, Subhajit; Chattaraj, Pratim K

    2016-04-28

    The σ-aromaticity of M3(+) (M = Cu, Ag, Au) is analyzed and compared with that of Li3(+) and a prototype σ-aromatic system, H3(+). Ligands (L) like dimethyl imidazol-2-ylidene, pyridine, isoxazole and furan are employed to stabilize these monocationic M3(+) clusters. They all bind M3(+) with favorable interaction energy. Dimethyl imidazol-2-ylidene forms the strongest bond with M3(+) followed by pyridine, isoxazole and furan. Electrostatic contribution is considerably more than that of orbital contribution in these M-L bonds. The orbital interaction arises from both L → M σ donation and L ← M back donation. M3(+) clusters also bind noble gas atoms and carbon monoxide effectively. In general, among the studied systems Au3(+) binds a given L most strongly followed by Cu3(+) and Ag3(+). Computation of the nucleus-independent chemical shift (NICS) and its different extensions like the NICS-rate and NICS in-plane component vs. NICS out-of-plane component shows that the σ-aromaticity in L bound M3(+) increases compared to that of bare clusters. The aromaticity in pyridine, isoxazole and furan bound Au3(+) complexes is quite comparable with that in the recently synthesized Zn3(C5(CH3)5)3(+). The energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital also increases upon binding with L. The blue-shift and red-shift in the C-O stretching frequency of M3(CO)3(+) and M3(OC)3(+), respectively, are analyzed through reverse polarization of the σ- and π-orbitals of CO as well as the relative amount of OC → M σ donation and M → CO π back donation. The electron density analysis is also performed to gain further insight into the nature of interaction. PMID:26624276

  18. Seed-mediated growth of Au nanorings with size control on Pd ultrathin nanosheets and their tunable surface plasmonic properties.

    PubMed

    Wang, Wenxing; Yan, Yucong; Zhou, Ning; Zhang, Hui; Li, Dongsheng; Yang, Deren

    2016-02-14

    Nanorings made of noble metals such as Au and Ag have attracted particular interest in plasmonic properties since they allow remarkable tunability of plasmon resonance wavelengths associated with their unique structural features. Unfortunately, most of the syntheses for Au nanorings involve complex procedures and/or require highly specialized and expensive facilities. Here, we report a seed-mediated approach for selective deposition of Au nanorings on the periphery of Pd seeds with the structure of an ultrathin nanosheet through the island growth mode. In combination with selective etching of Pd nanosheets, Au nanorings are eventually produced. We can control the outer diameter and wall thickness of the nanorings by simply varying the size of the Pd nanosheets and reaction time. By taking the advantage of this size controllability, the nanorings show tunable surface plasmonic properties in the near infrared (NIR) region arising from both the in-plane dipole and face resonance modes. Owing to their good surface plasmonic properties, the nanorings show substantially enhanced surface-enhanced Raman spectroscopy (SERS) performance for rhodamine 6G, and are therefore confirmed as good SERS substrates to detect trace amounts of molecules. PMID:26815117

  19. Molecular dynamics simulation of joining process of Ag-Au nanowires and mechanical properties of the hybrid nanojoint

    SciTech Connect

    Ding, Su; Tian, Yanhong Jiang, Zhi; He, Xiaobin

    2015-05-15

    The nanojoining process of Ag-Au hybrid nanowires at 800K was comprehensively studied by virtue of molecular dynamics (MD) simulation. Three kinds of configurations including end-to-end, T-like and X-like were built in the simulation aiming to understand the nanojoining mechanism. The detailed dynamic evolution of atoms, crystal structure transformation and defects development during the nanojoining processes were performed. The results indicate that there are two stages in the nanojoining process of Ag-Au nanowires which are atom diffusion and new bonds formation. Temperature is a key parameter affecting both stages ascribed to the energy supply and the optimum temperature for Ag-Au nanojoint with diameter of 4.08 nm has been discussed. The mechanical properties of the nanojoint were examined with simulation of tensile test on the end-to-end joint. It was revealed that the nanojoint was strong enough to resist fracture at the joining area.

  20. Correlation of the plasmon-enhanced photoconductance and photovoltaic properties of core-shell Au@TiO2 network

    NASA Astrophysics Data System (ADS)

    Yang, Yiqun; Wu, Judy; Li, Jun

    2016-08-01

    This study reveals the contribution of hot electrons from the excited plasmonic nanoparticles in dye sensitized solar cells (DSSCs) by correlating the photoconductance of a core-shell Au@TiO2 network on a micro-gap electrode and the photovolatic properties of this material as photoanodes in DSSCs. The distinct wavelength dependence of these two devices reveals that the plasmon-excited hot electrons can easily overcome the Schottky barrier at Au/TiO2 interface in the whole visible wavelength range and transfer from Au nanoparticles into the TiO2 network. The enhanced charge carrier density leads to higher photoconductance and facilitates more efficient charge separation and photoelectron collection in the DSSCs.

  1. Microorganism-mediated synthesis of chemically difficult-to-synthesize Au nanohorns with excellent optical properties in the presence of hexadecyltrimethylammonium chloride

    NASA Astrophysics Data System (ADS)

    Wang, Miao; Odoom-Wubah, Tareque; Chen, Huimei; Jing, Xiaolian; Kong, Tao; Sun, Daohua; Huang, Jiale; Li, Qingbiao

    2013-06-01

    Closely packed, size-controllable and stable Au nanohorns (AuNHs) that are difficult to synthesize through pure chemical reduction are facilely synthesized using a microorganism-mediated method in the presence of hexadecyltrimethylammonium chloride (CTAC). The results showed that the size of the as-synthesized AuNHs could be tuned by adjusting the dosage of the Pichia pastoris cells (PPCs). The initial concentrations of CTAC, ascorbic acid (AA) and tetrachloroaurate trihydrate (HAuCl4.3H2O) significantly affected the formation of the AuNHs. Increasing the diameters of AuNHs led to a red shift of the absorbance bands around 700 nm in their UV-vis-NIR spectra. Interestingly, the AuNH/PPC composites exhibited excellent Raman enhancement such that rhodamine 6G with concentration as low as (10-9 M) could be effectively detected. The formation process of the AuNHs involved the initial binding of the Au ions onto the PPCs with subsequent reduction by AA to form supported Au nanoparticles (AuNPs) based on preferential nucleation and initial anisotropic growth on the platform of the PPCs. The anisotropic growth of these AuNPs, which was influenced by CTAC and PPCs, resulted in the formation of growing AuNHs, while the secondary nucleation beyond the PPCs produced small AuNPs that were subsequently consumed through Ostwald ripening during the aging of the AuNHs. This work exemplifies the fabrication of novel gold nanostructures and stable bio-Au nanocomposites with excellent optical properties by combining microorganisms and a surfactant.Closely packed, size-controllable and stable Au nanohorns (AuNHs) that are difficult to synthesize through pure chemical reduction are facilely synthesized using a microorganism-mediated method in the presence of hexadecyltrimethylammonium chloride (CTAC). The results showed that the size of the as-synthesized AuNHs could be tuned by adjusting the dosage of the Pichia pastoris cells (PPCs). The initial concentrations of CTAC, ascorbic acid

  2. Photo-induced transformation process at gold clusters-semiconductor interface: Implications for the complexity of gold clusters-based photocatalysis.

    PubMed

    Liu, Siqi; Xu, Yi-Jun

    2016-01-01

    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.

  3. Coronal shocks properties and their associations with energetic particle events measured near 1AU.

    NASA Astrophysics Data System (ADS)

    Rouillard, A. P.; Vourlidas, A.; Tylka, A. J.; Ng, C. K.; Cohen, C. M.

    2014-12-01

    We combine ultraviolet and white-light images obtained by the Solar Dynamics Observatory (SDO) and the Solar-Terrestrial Relations Observatory (STEREO) to track, in the lower corona, the spatial and temporal evolution of pressure waves and shocks associated with the onset of Coronal Mass Ejections (CMEs). We use ideal geometrical 3-D surfaces to follow with time the location of the global disturbance observed in EUV and white-light images. This fitting technique provides a tracking of the evolution of shocks from the Sun to 20 solar radii. We combine potential field source surface calculations with simple models of the distribution of interplanetary magnetic field lines in the interplanetary medium to determine the magnetic connectivity of the shock with spacecraft located near 1AU. We extract the 3-D shock velocity vector, the shock geometry and, by using empirical functions of temperature and density variations in the corona, the local Alfven speed at the point of magnetic connectivity with STEREO-A, STEREO-B and L1 spacecraft. The properties of the tracked coronal shocks are compared with the properties of SEPs measured in situ. We concentrate on the proton-rich events detected by the near-Earth spacecraft as well as the STEREO spacecraft from 2011 to 2014. We use the onset of solar energetic particle events (SEPs) to determine their release time near the Sun. We show that the shock speed at the point of magnetic connectivity is a determining factor for the intensity of the SEP measured in situ with a steep relation between coronal shock speed and SEP maximum intensity. This analysis naturally removes projection effects associated with single viewpoint analysis presented in previous studies. We discuss how the interplay between the radial dependence of the Alfven speed and the complex topology of magnetic field lines in the corona is likely to control the onset time of SEPs at 1AU. We discuss the successes and challenges faced when interpreting SEP events in

  4. UV-visible absorption of small gold clusters in neon: Au(n) (n = 1-5 and 7-9).

    PubMed

    Lecoultre, S; Rydlo, A; Félix, C; Buttet, J; Gilb, S; Harbich, W

    2011-02-21

    We present optical absorption spectra in the UV-visible range (1.5 eV < E < 6 eV) for mass selected neutral gold clusters Au(n) (n = 1-5 and 7-9) embedded in solid Ne at 7 K. The experimental spectra are compared with time-dependent density functional calculations. Electronic transitions are distributed over the whole energy range without any concentration of the oscillator strength in a small energy window, characteristic for the more s-like metals such as the alkalis or silver. Contrary to the case of silver and partly copper clusters, transitions issued from mainly d-type states are significantly involved in low energy transitions. The measured integrated cross section is smaller (<20%) than expected from a free-electron system, manifesting the strong screening of the s electrons due to the proximity of the s and d levels in gold.

  5. Manipulating the optical properties of symmetrically branched Au/Pd nanocrystals through interior design.

    PubMed

    DeSantis, Christopher J; Skrabalak, Sara E

    2014-05-25

    Au/Pd octopods with hollow, cubic interiors and Oh symmetry were synthesized for the first time by etching core@shell Pd@Au/Pd octopods to selectively remove their Pd interiors. Integration of multiple architectural features - in this case branching symmetry, composition, and interior design - into one nanostructure provides design strategies to new plasmonic colloids.

  6. Evolution of the multiscale statistical properties of corotating streams from 1 to 95 AU

    NASA Astrophysics Data System (ADS)

    Burlaga, L. F.; Wang, C.; Richardson, J. D.; Ness, N. F.

    2003-07-01

    This paper discusses the multiscale structure of the large-scale speed fluctuations between 1 and 95 AU during the declining phase of the solar cycle, when corotating streams are dominant structures close to the Sun. A deterministic, multifluid, one-dimensional MHD model with the WIND data at 1 AU during 1995 as input was used to compute the time series of daily averages of speed, V(ti), with a length on the order of 1 year at R = 5, 10, … 95 AU, from which we calculated various statistical functions describing the solar wind speed. The probability distribution functions (PDFs) of the running speed differences dVn(ti) were calculated at scales τ from 1 to 64 days. The theoretical PDFs at 50 AU have the same qualitative forms as those observed by Voyager 2 (V2) between 46 and 49 AU. The theoretical PDF at a scale of 1 day at 15 AU agrees with the corresponding PDF observed by V2 between 13 and 16 AU. With increasing distance from the Sun, the width of the predicted PDF with τ = 1 decreases and the tail becomes more prominent. The standard deviation of dVn(ti) at various R computed from the model, SD(τ, R), decreases nearly exponentially with increasing R, and it is consistent with the observations of SD(τ, R) made by V2 near 15 and 50 AU. The skewness at a scale of 1 day increases almost linearly with R beyond ≈35 AU, but it shows structure between 5 and 35 AU; it is consistent with the observations of V2 near 15 and 50 AU. The theoretical power spectral density of the speed fluctuations, PSD(f, R), agrees with the observations of V2 near 15 and 50 AU. For frequencies f > 8.5 × 10-7 Hz, PSD(f, R) ∝ f-s(R). The observed and predicted s are ≤-2 beyond 40 AU, consistent with the jump-ramp structure of V(t) in the distant heliosphere. We predict that the PDF for τ = 1 which will be observed by V2 at 70 AU in 2003 will have a core whose width is only ≈5 km/s and a tail extending up to 60 km/s that represents the major jumps in the speed profile. The

  7. Tuning electronic properties of novel metal oxide nanocrystals using interface interactions: MoO3 monolayers on Au(111)

    SciTech Connect

    Quek, S; Biener, M M; Biener, J; Friend, C M; Kaxiras, E

    2004-04-20

    Metal oxide nanocrystals deposited on metal surfaces have novel electronic properties due to interface and nanoscale effects. Crystals and nanoscale ribbons of MoO{sub 3} are highly effective catalysts and field emitters. This renders MoO{sub 3} an interesting prototype. Whilst MoO{sub 3} exists as bilayers in the bulk crystal5, in this work, monolayer MoO{sub 3} nanocrystals were grown epitaxially on Au(111). Ab initio calculations reveal that Au stabilizes the MoO{sub 3} monolayer through electronic charge redistribution at the interface. The Mo-O bonds are able to rotate about one another, allowing the MoO{sub 3} monolayer to adjust to the Au lattice. As a result, the monolayer is semimetallic, unlike bulk MoO{sub 3} which is semiconducting. This remarkable flexibility of the oxide lattice suggests the possibility of tuning electronic properties of transition metal oxides via interface interactions. The overall surface pattern obtained is affected by an interplay between the Au(111) surface reconstruction and the edges of the deposited MoO{sub 3} islands.

  8. Optical and surface enhanced Raman scattering properties of Au nanoparticles embedded in and located on a carbonaceous matrix.

    PubMed

    Prakash, Jai; Kumar, Vinod; Kroon, R E; Asokan, K; Rigato, V; Chae, K H; Gautam, S; Swart, H C

    2016-01-28

    Au nanoparticles (NPs) on the surface and embedded in a matrix have been the subject of studies dealing with a variety of spectroscopic and sensing applications. Here, we report on low energy Ar ion induced evolution of the morphology of a thin Au film on a polyethylene terephthalate (PET) substrate along with thermodynamic interpretations, and corresponding unique surface plasmon resonance (SPR) and photoluminescence (PL) properties. These properties are linked to the variation of surface nanostructures and the surface enhanced Raman scattering (SERS) effect of methyl orange (MO) dye molecules adsorbed on the surface. Ion induced thermal spike and sputtering resulted in dewetting of the film with subsequent formation of spherical NPs. This was followed by embedding of the NPs in the modified PET due to the thermodynamic driving forces involved. The surface and interface morphologies were studied using atomic force microscopy and cross-sectional transmission electron microscopy. X-ray photoelectron spectroscopy was used to study the chemical changes in the system upon irradiation. The optical properties were studied by diffuse reflectance UV-Vis spectroscopy and PL using a 325 nm He-Cd laser. The red shift of the SPR absorption and the blue shift of the PL emission have been correlated with the surface morphology. The blue PL emission bands at around 3.0 eV are in good agreement with the literature with respect to the morphological changes and the blue shift is attributed to compressive strain on the embedded Au NPs. Enhancement of the SERS signals is observed and found to be correlated with the SPR response of the Au nanostructures. The SERS analyses indicate that MO molecules may be adsorbed with different orientations on these surfaces i.e. Au NPs located on the surface or embedded in the modified PET. These polymeric substrates modified by NPs can have a potential application in solid-state light emitting devices and can be applied in SERS based sensors for the

  9. Insights into the structural, electronic and magnetic properties of V-doped copper clusters: comparison with pure copper clusters.

    PubMed

    Die, Dong; Zheng, Ben-Xia; Zhao, Lan-Qiong; Zhu, Qi-Wen; Zhao, Zheng-Quan

    2016-08-18

    The structural, electronic and magnetic properties of Cun+1 and CunV (n = 1-12) clusters have been investigated by using density functional theory. The growth behaviors reveal that V atom in low-energy CunV isomer favors the most highly coordinated position and changes the geometry of the three-dimensional host clusters. The vibrational spectra are predicted and can be used to identify the ground state. The relative stability and chemical activity of the ground states are analyzed through the binding energy per atom, energy second-order difference and energy gap. It is found that that the stability of CunV (n ≥ 8) is higher than that of Cun+1. The substitution of a V atom for a Cu atom in copper clusters alters the odd-even oscillations of stability and activity of the host clusters. The vertical ionization potential, electron affinity and photoelectron spectrum are calculated and simulated for all of the most stable clusters. Compare with the experimental data, we determine the ground states of pure copper clusters. The magnetism analyses show that the magnetic moments of CunV clusters are mainly localized on the V atom and decease with the increase of cluster size. The magnetic change is closely related to the charge transfer between V and Cu atoms.

  10. Insights into the structural, electronic and magnetic properties of V-doped copper clusters: comparison with pure copper clusters

    NASA Astrophysics Data System (ADS)

    Die, Dong; Zheng, Ben-Xia; Zhao, Lan-Qiong; Zhu, Qi-Wen; Zhao, Zheng-Quan

    2016-08-01

    The structural, electronic and magnetic properties of Cun+1 and CunV (n = 1–12) clusters have been investigated by using density functional theory. The growth behaviors reveal that V atom in low-energy CunV isomer favors the most highly coordinated position and changes the geometry of the three-dimensional host clusters. The vibrational spectra are predicted and can be used to identify the ground state. The relative stability and chemical activity of the ground states are analyzed through the binding energy per atom, energy second-order difference and energy gap. It is found that that the stability of CunV (n ≥ 8) is higher than that of Cun+1. The substitution of a V atom for a Cu atom in copper clusters alters the odd-even oscillations of stability and activity of the host clusters. The vertical ionization potential, electron affinity and photoelectron spectrum are calculated and simulated for all of the most stable clusters. Compare with the experimental data, we determine the ground states of pure copper clusters. The magnetism analyses show that the magnetic moments of CunV clusters are mainly localized on the V atom and decease with the increase of cluster size. The magnetic change is closely related to the charge transfer between V and Cu atoms.

  11. Insights into the structural, electronic and magnetic properties of V-doped copper clusters: comparison with pure copper clusters

    PubMed Central

    Die, Dong; Zheng, Ben-Xia; Zhao, Lan-Qiong; Zhu, Qi-Wen; Zhao, Zheng-Quan

    2016-01-01

    The structural, electronic and magnetic properties of Cun+1 and CunV (n = 1–12) clusters have been investigated by using density functional theory. The growth behaviors reveal that V atom in low-energy CunV isomer favors the most highly coordinated position and changes the geometry of the three-dimensional host clusters. The vibrational spectra are predicted and can be used to identify the ground state. The relative stability and chemical activity of the ground states are analyzed through the binding energy per atom, energy second-order difference and energy gap. It is found that that the stability of CunV (n ≥ 8) is higher than that of Cun+1. The substitution of a V atom for a Cu atom in copper clusters alters the odd-even oscillations of stability and activity of the host clusters. The vertical ionization potential, electron affinity and photoelectron spectrum are calculated and simulated for all of the most stable clusters. Compare with the experimental data, we determine the ground states of pure copper clusters. The magnetism analyses show that the magnetic moments of CunV clusters are mainly localized on the V atom and decease with the increase of cluster size. The magnetic change is closely related to the charge transfer between V and Cu atoms. PMID:27534599

  12. Insights into the structural, electronic and magnetic properties of V-doped copper clusters: comparison with pure copper clusters.

    PubMed

    Die, Dong; Zheng, Ben-Xia; Zhao, Lan-Qiong; Zhu, Qi-Wen; Zhao, Zheng-Quan

    2016-01-01

    The structural, electronic and magnetic properties of Cun+1 and CunV (n = 1-12) clusters have been investigated by using density functional theory. The growth behaviors reveal that V atom in low-energy CunV isomer favors the most highly coordinated position and changes the geometry of the three-dimensional host clusters. The vibrational spectra are predicted and can be used to identify the ground state. The relative stability and chemical activity of the ground states are analyzed through the binding energy per atom, energy second-order difference and energy gap. It is found that that the stability of CunV (n ≥ 8) is higher than that of Cun+1. The substitution of a V atom for a Cu atom in copper clusters alters the odd-even oscillations of stability and activity of the host clusters. The vertical ionization potential, electron affinity and photoelectron spectrum are calculated and simulated for all of the most stable clusters. Compare with the experimental data, we determine the ground states of pure copper clusters. The magnetism analyses show that the magnetic moments of CunV clusters are mainly localized on the V atom and decease with the increase of cluster size. The magnetic change is closely related to the charge transfer between V and Cu atoms. PMID:27534599

  13. Ultrasoft magnetic properties in nanocrystalline alloy Finemet with Au substituted for Cu

    NASA Astrophysics Data System (ADS)

    Chau, N.; Hoa, N. Q.; The, N. D.; Niem, P. Q.

    2006-09-01

    The amorphous ribbon Fe 73.5Si 13.5B 9Nb 3Au 1 has been prepared by rapid cooling on a copper wheel. The ribbon is 16.8 μm thick and 7 mm wide. The DSC curves show the first peak at 547-579 °C (corresponds to the crystallization of α-Fe(Si) phase) depending on heating rate from 10 to 50 °C/min which is a little higher than that of pure Finemet (542-570 °C, respectively). From the Kissinger plot, the crystallization activation energy is determined and shown to be 2.8 eV for α-Fe(Si) phase, less than that of Finemet ( E=3.25 eV). By annealing at 530 °C for 30, 60 and 90 min, the crystallization volume fraction of α-Fe(Si) phase increased from 73% to 78% and 84%, respectively. After appropriate annealing, the ultrasoft magnetic properties are achieved. The maximum magnetic entropy change, ∣Δ Sm∣ max, showed a giant value of 7.8 J/kg K which occurred at around Curie temperature of amorphous phase of the ribbon.

  14. Electronic properties of Al/p-Si/C70/Au MIS-type diode

    NASA Astrophysics Data System (ADS)

    Gedikpınar, M.; Çavaş, M.; Alahmed, Zayed A.; Yakuphanoglu, F.

    2013-07-01

    The electrical characteristics of the Al/p-Si/C70/Au diode were investigated by current-voltage and capacitance-voltage measurements. The current-voltage characteristics confirm that the diode is a metal-insulator-semiconductor type device. The decrease in ideality factor and increase in barrier height values of the diode were observed with temperature. This behavior was explained on the basis of Schottky barrier height inhomogeneities. The zero-bias mean barrier height ϕ and Richardson values for the diode were found to be 1.06 eV and 33.12 A/cm2 K2, respectively. The obtained Richardson constant (A* = 33.12 A/cm2 K2) is in agreement with the theoretical value of A* = 32 A/cm2 K2. The interface state density properties of the diode were analyzed and the shape of the interface state density is changed with temperature. The ϕB value obtained from C-V measurement is higher than that of ϕB value obtained from I-V measurements. The discrepancy between ϕB(C-V) and ϕB(I-V) values was explained by distribution of Schottky barrier height due the inhomogeneities.

  15. The properties, origin and evolution of stellar clusters in galaxy simulations and observations

    NASA Astrophysics Data System (ADS)

    Dobbs, C. L.; Adamo, A.; Few, C. G.; Calzetti, D.; Dale, D. A.; Elmegreen, B. G.; Evans, A. S.; Gouliermis, D. A.; Grasha, K.; Grebel, E. K.; Kim, H.; Johnson, K. E.; Lee, J. C.; Messa, M.; Ryon, J. E.; Smith, L. J.; Ubeda, L.; Whitmore, B.

    2016-09-01

    We investigate the properties and evolution of star particles in two simulations of isolated spiral galaxies, and two galaxies from cosmological simulations. Unlike previous numerical work, where typically each star particle represents one `cluster', for the isolated galaxies we are able to model features we term `clusters' with groups of particles. We compute the spatial distribution of stars with different ages, and cluster mass distributions, comparing our findings with observations including the recent LEGUS survey. We find that spiral structure tends to be present in older (100s Myrs) stars and clusters in the simulations compared to the observations. This likely reflects differences in the numbers of stars or clusters, the strength of spiral arms, and whether the clusters are allowed to evolve. Where we model clusters with multiple particles, we are able to study their evolution. The evolution of simulated clusters tends to follow that of their natal gas clouds. Massive, dense, long-lived clouds host massive clusters, whilst short-lived clouds host smaller clusters which readily disperse. Most clusters appear to disperse fairly quickly, in basic agreement with observational findings. We note that embedded clusters may be less inclined to disperse in simulations in a galactic environment with continuous accretion of gas onto the clouds than isolated clouds and correspondingly, massive young clusters which are no longer associated with gas tend not to occur in the simulations. Caveats of our models include that the cluster densities are lower than realistic clusters, and the simplistic implementation of stellar feedback.

  16. Gas sensing properties of conducting polymer/Au-loaded ZnO nanoparticle composite materials at room temperature.

    PubMed

    Kruefu, Viruntachar; Wisitsoraat, Anurat; Tuantranont, Adisorn; Phanichphant, Sukon

    2014-01-01

    In this work, a new poly (3-hexylthiophene):1.00 mol% Au-loaded zinc oxide nanoparticles (P3HT:Au/ZnO NPs) hybrid sensor is developed and systematically studied for ammonia sensing applications. The 1.00 mol% Au/ZnO NPs were synthesized by a one-step flame spray pyrolysis (FSP) process and mixed with P3HT at different mixing ratios (1:1, 2:1, 3:1, 4:1, and 1:2) before drop casting on an Al2O3 substrate with interdigitated gold electrodes to form thick film sensors. Particle characterizations by X-ray diffraction (XRD), nitrogen adsorption analysis, and high-resolution transmission electron microscopy (HR-TEM) showed highly crystalline ZnO nanoparticles (5 to 15 nm) loaded with ultrafine Au nanoparticles (1 to 2 nm). Film characterizations by XRD, field-emission scanning electron microscopy (FE-SEM), energy-dispersive X-ray (EDX) spectroscopy, and atomic force microscopy (AFM) revealed the presence of P3HT/ZnO mixed phases and porous nanoparticle structures in the composite thick film. The gas sensing properties of P3HT:1.00 mol% Au/ZnO NPs composite sensors were studied for reducing and oxidizing gases (NH3, C2H5OH, CO, H2S, NO2, and H2O) at room temperature. It was found that the composite film with 4:1 of P3HT:1.00 mol% Au/ZnO NPs exhibited the best NH3 sensing performances with high response (approximately 32 to 1,000 ppm of NH3), fast response time (4.2 s), and high selectivity at room temperature. Plausible mechanisms explaining the enhanced NH3 response by composite films were discussed. PMID:25246871

  17. Gas sensing properties of conducting polymer/Au-loaded ZnO nanoparticle composite materials at room temperature

    NASA Astrophysics Data System (ADS)

    Kruefu, Viruntachar; Wisitsoraat, Anurat; Tuantranont, Adisorn; Phanichphant, Sukon

    2014-09-01

    In this work, a new poly (3-hexylthiophene):1.00 mol% Au-loaded zinc oxide nanoparticles (P3HT:Au/ZnO NPs) hybrid sensor is developed and systematically studied for ammonia sensing applications. The 1.00 mol% Au/ZnO NPs were synthesized by a one-step flame spray pyrolysis (FSP) process and mixed with P3HT at different mixing ratios (1:1, 2:1, 3:1, 4:1, and 1:2) before drop casting on an Al2O3 substrate with interdigitated gold electrodes to form thick film sensors. Particle characterizations by X-ray diffraction (XRD), nitrogen adsorption analysis, and high-resolution transmission electron microscopy (HR-TEM) showed highly crystalline ZnO nanoparticles (5 to 15 nm) loaded with ultrafine Au nanoparticles (1 to 2 nm). Film characterizations by XRD, field-emission scanning electron microscopy (FE-SEM), energy-dispersive X-ray (EDX) spectroscopy, and atomic force microscopy (AFM) revealed the presence of P3HT/ZnO mixed phases and porous nanoparticle structures in the composite thick film. The gas sensing properties of P3HT:1.00 mol% Au/ZnO NPs composite sensors were studied for reducing and oxidizing gases (NH3, C2H5OH, CO, H2S, NO2, and H2O) at room temperature. It was found that the composite film with 4:1 of P3HT:1.00 mol% Au/ZnO NPs exhibited the best NH3 sensing performances with high response (approximately 32 to 1,000 ppm of NH3), fast response time (4.2 s), and high selectivity at room temperature. Plausible mechanisms explaining the enhanced NH3 response by composite films were discussed.

  18. Gas sensing properties of conducting polymer/Au-loaded ZnO nanoparticle composite materials at room temperature

    PubMed Central

    2014-01-01

    In this work, a new poly (3-hexylthiophene):1.00 mol% Au-loaded zinc oxide nanoparticles (P3HT:Au/ZnO NPs) hybrid sensor is developed and systematically studied for ammonia sensing applications. The 1.00 mol% Au/ZnO NPs were synthesized by a one-step flame spray pyrolysis (FSP) process and mixed with P3HT at different mixing ratios (1:1, 2:1, 3:1, 4:1, and 1:2) before drop casting on an Al2O3 substrate with interdigitated gold electrodes to form thick film sensors. Particle characterizations by X-ray diffraction (XRD), nitrogen adsorption analysis, and high-resolution transmission electron microscopy (HR-TEM) showed highly crystalline ZnO nanoparticles (5 to 15 nm) loaded with ultrafine Au nanoparticles (1 to 2 nm). Film characterizations by XRD, field-emission scanning electron microscopy (FE-SEM), energy-dispersive X-ray (EDX) spectroscopy, and atomic force microscopy (AFM) revealed the presence of P3HT/ZnO mixed phases and porous nanoparticle structures in the composite thick film. The gas sensing properties of P3HT:1.00 mol% Au/ZnO NPs composite sensors were studied for reducing and oxidizing gases (NH3, C2H5OH, CO, H2S, NO2, and H2O) at room temperature. It was found that the composite film with 4:1 of P3HT:1.00 mol% Au/ZnO NPs exhibited the best NH3 sensing performances with high response (approximately 32 to 1,000 ppm of NH3), fast response time (4.2 s), and high selectivity at room temperature. Plausible mechanisms explaining the enhanced NH3 response by composite films were discussed. PMID:25246871

  19. Synthesis and properties of Au/ZnO nanorods as a plasmonic photocatalyst

    NASA Astrophysics Data System (ADS)

    Lu, Jia; Wang, Huihu; Peng, Daluo; Chen, Tao; Dong, Shijie; Chang, Ying

    2016-04-01

    It is of great interest to develop plasmonic photocatalysts with high activity and stability recently. In this paper, Au/ZnO nanorods were synthesized via a facile hydrothermal method and used as photocatalysts for methyl orange dye degradation. The results revealed an interesting phenomenon that photocorrosion cracks were produced specially along the c-axis of pure ZnO nanorods for five cycles photodegradation experiments under UV-vis. light irradiation, while Au nanoparticles surface modification can effectively inhibit the occurrence of photocorrosion and improve its photocatalytic activity. The formation of photocorrossion cracks along the c-axis of pure ZnO nanorods verifies the photogenerated charges may follow the route that electrons migrate to Zn-terminated (0001) plane and holes to O-terminated (000 1 -) plane. SPR effect of Au nanoparticles enhances the light absorption ability and the electrons capture ability of Au/ZnO nanorods. Moreover, the surface adsorbed hydroxyl groups content is also increased due to Au nanoparticles modification. As Au nanoparticles can capture photogenerated electrons and hydroxyl groups are the favorable holes scavenger, the charges generation and separation in photocatalysis are strengthened. Especially, the charges separation path in Au/ZnO nanorods have changed, thus inhibiting the occurrence of photocorrosion along the c-axis of ZnO nanorods and improving the photocatalytic activity.

  20. Optical properties of Au-core Pt-shell nanorods studied using FDTD simulations

    NASA Astrophysics Data System (ADS)

    Liu, Jian-Bo; Long, Lin; Zhang, Yu-Shi; Wang, Yue-Ping; Liu, Feng-Shou; Xu, Wei-Yao; Zong, Ming-Ji; Ma, Lei; Liu, Wen-Qi; Zhang, Hui; Yan, Jiao; Chen, Jia-Qi; Ji, Ying-Lu; Wu, Xiao-Chun

    2016-06-01

    Au-core/Pt-shell nanorods (Au@Pt NRs) have been prepared by a Au nanorod-mediated growth method, and they exhibit high electromagnetic field enhancements under coupling conditions. Boosted by a long-range effect of the high electromagnetic field generated by the Au core, the electromagnetic field enhancement can be controlled by changing the morphology of the nanostructures. In this study, we report the results on the simulations of the electromagnetic field enhancement using a finite difference time domain (FDTD) method, taking the real shapes of the Au@Pt NRs into account. Due to the "hot spot" effect, the electromagnetic field can be localized between the Pt nanodots. The electromagnetic field enhancement is found to be rather independent of the Pt content, whereas the local roughness and small sharp features might significantly modify the near-field. As the electromagnetic field enhancement can be tuned by the distribution of Pt nanodots over the Au-core, Au@Pt NRs can find potential applications in related areas.

  1. Solid phase metallurgy strategy to sub-5 nm Au-Pd and Ni-Pd bimetallic nanoparticles with controlled redox properties.

    PubMed

    Tang, Yu; Xu, Shaodan; Dai, Yihu; Yan, Xiaoqing; Li, Renhong; Xiao, Liping; Fan, Jie

    2014-01-01

    A solid phase metallurgy strategy is applied to synthesize Au-Pd and Ni-Pd bimetallic nanoparticles (BMNPs) with a tight sub-5 nm particle size distribution. The near-surface elemental composition and redox properties of Au-Pd BMNPs can be well tailored, which leads to an optimized catalytic performance in n-hexane combustion.

  2. Photo-induced transformation process at gold clusters-semiconductor interface: Implications for the complexity of gold clusters-based photocatalysis

    PubMed Central

    Liu, Siqi; Xu, Yi-Jun

    2016-01-01

    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. PMID:26947754

  3. PHOTOVOLTAIC PROPERTIES OF AU-MEROCYANINE-TiO2 SANDWICH CELLS. I. DARK ELECTRICAL PROPERTIES AND TRANSIENT EFFECT

    SciTech Connect

    Skotheim, T.; Yang, J.-M.; Otvos, J.; Klein, M.P.

    1980-07-01

    The electrical properties of thin films (200-3000 {angstrom}) of merocyanine photosensitizing dye sandwiched between a TiO{sub 2} single crystal doped n type and a thin (200 {angstrom}) Au metal layer has been studied. Dark current voltage measurements revealed that the current is space-charge limited at high current densities with an electron trapping density of -10{sup 17} cm{sup -3}. This was determined by using TiO{sub 2} as an electron injecting contact. Interpretation of the kinetics of rise and decay of the photocurrent suggests that the mobility of holes, the majority carriers in merocyanine, is dependent on traps, the dominant trapping level having a depth of 0.11 eV. The decay of the photocurrent is monomolecular at short times and dominated by bimolecular recombination kinetics for long times of the order of seconds. The high series resistance in the merocyanine prevents any band bending in the TiO{sub 2}, as the entire built-in voltage in the junction falls across the merocyanine film. This is supported by capacitance voltage data showing a complete absence of mobile charge carriers in the junction region.

  4. Statistical Properties of the Solar Wind and IMF at 1 AU

    NASA Astrophysics Data System (ADS)

    McPherron, R. L.

    2006-12-01

    During the declining phase of the solar cycle the evolution of the solar magnetic field produces large regions of unipolar magnetic field that create coronal holes and are the sources of high speed solar wind streams. These streams overtake and interact with slow solar wind emitted from the equatorial belt of closed magnetic field lines. These interaction regions corotate (CIR) with the Sun and sweep across the Earth once per solar rotation. Inside a CIR the properties of the solar wind are well organized by time relative to the interface between the two streams (epoch time). We have compiled lists of stream interfaces in solar cycle #22 (1994- 1996) and in cycle #23 (2003-2005) and used them to study the systematic properties of the solar wind and interplanetary magnetic field at 1 AU. We present the results as dynamic cumulative probability distributions (cdf) for different variables and as traces of the quartiles of these distributions as function of epoch time. We find that the solar wind is highly organized relative to the stream interface and therefore that geomagnetic activity driven by this wind is organized as well. This systematic behavior provides the basis for probabilistic forecasting by air mass climatology. If one can predict the arrival of a stream interface then within certain limits one can predict the probability that various measures of geomagnetic activity will lie within a given range. We also find that the climatology of the solar wind as measured at the Earth has a semiannual variation as a consequence of two different effects: the axial effect that causes the Earth to be at high or low heliographic latitude near equinoxes and the Rosenberg-Coleman (R-C) effect which states that the fraction of time the Earth samples a particular polarity of the IMF is dominated by the polar magnetic field of the Sun emanating from the hemisphere in which the Earth is located. A third phenomenon the Russell-McPherron (R-M) effect is important for the Earth

  5. Star-forming galaxies in low-redshift clusters: comparison of integrated properties of cluster and field galaxies

    NASA Astrophysics Data System (ADS)

    Bretherton, C. F.; James, P. A.; Moss, C.; Whittle, M.

    2010-12-01

    Aims: We investigate the effect of the cluster environment on the star formation properties of galaxies in 8 nearby Abell clusters. Methods: Star formation properties are determined for individual galaxies using the equivalent width of Hα+[Nii] line emission from narrow-band imaging. Equivalent width distributions are derived for each galaxy type in each of 3 environments - cluster, supercluster (outside the cluster virial radius) and field. The effects of morphological disturbance on star formation are also investigated. Results: We identify a population of early-type disk galaxies in the cluster population with enhanced star formation compared to their field counterparts. The enhanced cluster galaxies frequently show evidence of disturbance, and the disturbed galaxies show marginal evidence for a higher velocity dispersion, possibly indicative of an infalling population. Based on observations made with the Nordic Optical Telescope, operated on the island of La Palma jointly by Denmark, Finland, Iceland, Norway, and Sweden, in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofísica de Canarias; and with the Jacobus Kapteyn Telescope, which was operated on the island of La Palma by the Isaac Newton Group in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofísica de Canarias.

  6. Internal-Modified Dithiol DNA–Directed Au Nanoassemblies: Geometrically Controlled Self–Assembly and Quantitative Surface–Enhanced Raman Scattering Properties

    PubMed Central

    Yan, Yuan; Shan, Hangyong; Li, Min; Chen, Shu; Liu, Jianyu; Cheng, Yanfang; Ye, Cui; Yang, Zhilin; Lai, Xuandi; Hu, Jianqiang

    2015-01-01

    In this work, a hierarchical DNA–directed self–assembly strategy to construct structure–controlled Au nanoassemblies (NAs) has been demonstrated by conjugating Au nanoparticles (NPs) with internal–modified dithiol single-strand DNA (ssDNA) (Au–B–A or A–B–Au–B–A). It is found that the dithiol–ssDNA–modified Au NPs and molecule quantity of thiol–modified ssDNA grafted to Au NPs play critical roles in the assembly of geometrically controlled Au NAs. Through matching Au–DNA self–assembly units, geometrical structures of the Au NAs can be tailored from one–dimensional (1D) to quasi–2D and 2D. Au–B–A conjugates readily give 1D and quasi–2D Au NAs while 2D Au NAs can be formed by A–B–Au–B–A building blocks. Surface-enhanced Raman scattering (SERS) measurements and 3D finite–difference time domain (3D-FDTD) calculation results indicate that the geometrically controllable Au NAs have regular and linearly “hot spots”–number–depended SERS properties. For a certain number of NPs, the number of “hot spots” and accordingly enhancement factor of Au NAs can be quantitatively evaluated, which open a new avenue for quantitative analysis based on SERS technique. PMID:26581251

  7. Detailed Properties of Populous Clusters in the Large Magellanic Cloud

    NASA Astrophysics Data System (ADS)

    Grocholski, Aaron J.; Sarajedini, A.; Cole, A. A.; Geisler, D.; Olsen, K. A.; Tiede, G. P.; Smith, V. V.; Mancone, C. L.

    2006-12-01

    We present results from a program aimed at better understanding the ages, velocities, metallicities and distances of populous clusters in the LMC. In an effort to update previous [Fe/H] determinations, we have used the FORS2 instrument on the VLT to obtain near infrared spectra for more than 200 stars in 28 LMC clusters. The absorption lines of the Ca II Triplet were then used to calculate velocities and abundances for a sample of clusters spanning a large range of ages ( 1-13 Gyr) and metallicities (-0.3 ≥ [Fe/H] ≥ -2.0). To calculate cluster ages, we have compiled deep optical photometry for 15 LMC clusters using a combination of published photometry, VLT/FORS2 images and archival HST/WFPC2 images. These data, in conjunction with our derived metallicities, have allowed us to determine accurate cluster ages via main sequence fitting with theoretical isochrones. Finally, we have used the K-band luminosity of core helium burning red clump (RC) stars to determine distances for 17 LMC clusters. Using ISPI on the CTIO 4m, we obtained near infrared (JK) photometry down to K 18.5, which allowed us to measure the apparent K-band RC magnitude of each cluster. In addition, age and abundance can be used to predict the absolute K-band RC magnitude of a given cluster; thus, we have combined the apparent and absolute magnitudes with cluster reddenings and calculated the distance to each individual cluster. These distances are used to probe the structure of the LMC as traced by its cluster population. This work is supported by NSF CAREER grant AST-0094048 to Ata Sarajedini.

  8. Anion triggered metallogels: demetalation and crystal growth inside the gel matrix and improvement in viscoelastic properties using Au-NPs.

    PubMed

    Biswas, Arnab; Dubey, Mrigendra; Mukhopadhyay, Sujay; Kumar, Ashish; Pandey, Daya Shankar

    2016-03-28

    Progelator complex Zn-TRPA-2 undergoes Cl(-) triggered gelation to afford ZTP2G, while Zn-TRPA-2 capped Au-NPs under similar conditions gave another gel GNZTP2G which also represents a rare nano-composite metallogel. When Zn-TRPA-2 was triggered by Cl(-) and NO3(-) simultaneously, crystals of demetalated species NA-TRPA-2 grew inside the ZTP2G matrix. Interestingly, GNZTP2G exhibits superior viscoelastic properties over ZTP2G.

  9. Magnetic properties of iron cluster/chromium matrix nanocomposites

    PubMed Central

    Kruk, Robert; Wang, Di; Hahn, Horst

    2015-01-01

    Summary A custom-designed apparatus was used for the fine-tuned co-deposition of preformed Fe clusters into antiferromagnetic Cr matrices. Three series of samples with precisely defined cluster sizes, with accuracy to a few atoms, and controlled concentrations were fabricated, followed by a complete characterization of structure and magnetic performance. Relevant magnetic characteristics, reflecting the ferromagnetic/antiferromagnetic coupling between Fe clusters and the Cr matrix, i.e., blocking temperature, coercivity field, and exchange bias were measured and their dependence on cluster size and cluster concentration in the matrix was analyzed. It is evident that the blocking temperatures are clearly affected by both the cluster size and their concentration in the Cr matrix. In contrast the coercivity shows hardly any dependence on size or inter-cluster distance. The exchange bias was found to be strongly sensitive to the cluster size but not to the inter-cluster distances. Therefore, it was concluded to be an effect that is purely localized at the interfaces. PMID:26171292

  10. Microgranular enclaves in island-arc andesites: A possible link between known epithermal Au and potential porphyry Cu-Au deposits in the Tulasu ore cluster, western Tianshan, Xinjiang, China

    NASA Astrophysics Data System (ADS)

    Zhao, Xiaobo; Xue, Chunji; Symons, David T. A.; Zhang, Zhaochong; Wang, Honggang

    2014-05-01

    The successful exploration for porphyry copper deposit in western Tianshan, Xinjiang, faces great challenge. Tulasu basin is an important epithermal gold ore cluster in western Tianshan, which was formed in a southwest-Pacific-type island-arc setting during the late Paleozoic by the southward subduction of the North Tianshan ocean beneath the Yili plate. Porphyry Cu-Au deposits are possibly to be found at depth or adjacent to these epithermal gold deposits. Some sulfide-mineralized microgranular enclaves of monzonite porphyry and microdiorite were found in andesites of the Tawuerbieke gold district, Tulasu basin. The enclaves are randomly distributed, with generally round or subangular shape and commonly clearly defined within their host andesite, and have a chilled surrounding margin of andesite. The monzonite porphyry enclaves (MPE) exhibit porphyritic texture with the phenocrysts of plagioclase and K-feldspar. The microdiorite enclaves (MDE) are mainly composed of plagioclase and hornblende with an aplitic texture and massive structure. The host andesites show porphyritic texture, with the phenocrysts major of plagioclase, minor of hornblende and clinopyroxene. The groundmass consists of short-column plagioclase and minor clinopyroxene with a hyalopilitic texture. Zircon grains from a MPE sample yield a weighted 206Pb/238U age of 356.2 ± 4.3 Ma (n = 13, MSWD = 1.11), which is effectively coincident with the 360.5 ± 3.4 Ma (n = 20, MSWD = 0.61) of an andesite sample within analytical error, indicating that they were coeval. In addition, the MPE, MDE and the andesite samples share similar normalized incompatible element and rare earth element patterns that are characterized by a pronounced enrichment of large ion lithophile elements and a deficit of high field strength elements. Moreover, the samples show similar Nd isotope compositions to the contemporary andesites and basaltic andesites. Detailed petrology, geochronology and geochemistry studies suggest that

  11. Fungal biomolecules assisted biosynthesis of Au-Ag alloy nanoparticles and evaluation of their catalytic property.

    PubMed

    Tripathi, Ravi Mani; Gupta, Rohit Kumar; Bhadwal, Akhshay Singh; Singh, Priti; Shrivastav, Archana; Shrivastav, B R

    2015-08-01

    The catalytic reduction of methylene blue was studied using biosynthesised gold-silver (Au-Ag) alloy nanoparticles (NPs). The fungal biomass of Trichoderma harzianum was used as a reducing and stabilising agent in the synthesis of Au-Ag alloy NPs. The synthesised NPs were well characterised by UV-vis spectroscopy, dynamic light scattering, X-ray diffraction, transmission electron microscopy, energy dispersive X-ray spectroscopy and Fourier transform infrared spectroscopy. The plausible synthesis mechanism involved in the formation of Au-Ag alloy NPs was also discussed with diagrammatic representation. A series of experiments was performed to investigate the catalytic activity of the as-prepared Au-Ag alloy NPs and found that the alloy NPs show excellent catalytic activity. PMID:26224346

  12. Syntheses optimization, structural and thermoelectric properties of 1/1 Tsai-type quasicrystal approximants in RE-Au-SM systems (RE=Yb, Gd and SM=Si, Ge).

    PubMed

    Gebresenbut, Girma Hailu; Tamura, Ryuji; Eklöf, Daniel; Gómez, Cesar Pay

    2013-04-01

    Yb-Cd (Tsai-type) quasicrystals constitute the largest icosahedral quasicrystal family where Yb can be replaced by other rare earth elements (RE) and Cd by pairs of p- and d-block elements. YbCd6 is a prototype 1/1 Tsai-type approximant phase which has a similar local structure to the Yb-Cd quasicrystal. In this study, the syntheses of Yb15.78Au65.22Ge19.00, Gd14.34Au67.16Ge18.5 and Gd14.19Au69.87Si15.94 Tsai-type 1/1 quasicrystal approximants are optimized using the self-flux technique. The crystal structures of the compounds are refined by collecting single crystal x-ray diffraction data. The structural refinements indicated that the compounds are essentially isostructural with some differences at their cluster centers. The basic polyhedral cluster unit in all the three compounds can be described by concentric shells of icosahedra symmetry and of disordered tetrahedra and/or a rare earth atom at the cluster center. Furthermore, the thermoelectric properties of the compounds are probed and their dimensionless figures of merit are calculated at different temperatures. A significant difference is observed in their thermoelectric properties, which could arise due to the slight difference in their crystal structure and chemical composition, as we move from Ge to Si and/or Gd to Yb. Therefore, this study shows the systematic effect of the chemical substitution of structurally similar materials on their thermoelectric properties.

  13. Correspondence between cluster-ion and bulk solution thermodynamic properties: on the validity of the cluster-pair-based approximation.

    PubMed

    Vlcek, Lukas; Chialvo, Ariel A; Simonson, J Michael

    2013-11-01

    Since the single-ion thermodynamic properties of bulk solutions are not directly accessible from experiments, extrapolations have been devised to estimate them from experimental measurements on small-clusters. Extrapolations based on the cluster-pair-based approximation (CPA) technique (Tissandier et al. J. Phys. Chem. A 1998, 102, 7787-7794) and its variants are currently considered one of the most reliable source of single-ion hydration thermodynamic data and have been used as a benchmark for the development of molecular and continuum solvation models. Despite its importance, the CPA has not been thoroughly tested and recent studies have indicated inconsistencies with molecular simulations. The present work challenges the key CPA assumptions that the hydration properties of single cations and anions in growing clusters rapidly converge to each other following a monotonous trend. Using a combination of simulation techniques to study the transition between alkali halide ions in small clusters and bulk solution, we show that this convergence is rather slow and involves a surprising change in trends, which can result in significant errors in the original estimated single-ion properties. When these cluster-size-dependent effects are taken into account, the inconsistencies between molecular models and experimental predictions disappear, and the value of the proton hydration enthalpy based on the CPA aligns with estimates based on other principles.

  14. Study of the effects of MeV Ag, Cu, Au, and Sn implantation on the optical properties of LiNbO{sub 3}

    SciTech Connect

    Williams, E.K.; Ila, D.; Sarkisov, S.; Curley, M.; Poker, D.B.; Hensley, D.K.; Borel, C.

    1998-02-01

    The authors present the results of characterization of linear absorption and nonlinear refractive index of Au, Ag, Cu and Sn ion implantation into LiNbO{sub 3}. Ag was implanted at 1.5 MeV to fluences of 2 to 17 {times} 10 {sup 16}/cm{sup 2} at room temperature. Au and Cu were implanted to fluences of 5 to 20 {times} 10{sup 16}/cm{sup 2} at an energy of 2.0 MeV. Sn was implanted to a fluence of 1.6 {times} 10{sup 17}/cm{sup 2} at 160 kV. Optical absorption spectrometry indicated an absorption peak for the Au implanted samples after heat treatment at 1,000 C at 620 nm. The Ag implanted samples absorption peaks shifted from 450 nm before heat treatment to 550 nm after 500 C for 1h. Heat treatment at 800 C returned the Ag implanted crystals to a clear state. Cu nanocluster absorption peaks disappears at 500 C. No Sn clusters were observed by optical absorption or XRD. The size of the Ag and Au clusters as a function of heat treatment were determined from the absorption peaks. The Ag clusters did not change appreciably in size with heat treatment. The Au clusters increased from 3 to 9 nm diameter upon heat treatment at 1000 deg C. TEM analysis performed on a Au implanted crystal indicated the formation of Au nanocrystals with facets normal to the c-axis. Measurements of the nonlinear refractive indices were carried out using the Z-scan method with a tunable dye laser pumped by a frequency doubled mode-locked Nd:YAG laser. The dye laser had a 4.5 ps pulse duration time and 76 MHz pulse repetition rate (575 nm).

  15. Study of the effects of MeV Ag, Cu, Au, and Sn implantation on the optical properties of LiNbO3

    NASA Technical Reports Server (NTRS)

    Williams, E. K.; Ila, D.; Sarkisov, S.; Curley, M.; Poker, D. B.; Hensley, D. K.; Borel, C.

    1998-01-01

    The authors present the results of characterization of linear absorption and nonlinear refractive index of Au, Ag, Cu and Sn ion implantation into LiNbO3. Ag was implanted at 1.5 MeV to fluences of 2 to 17 x 17(exp 16)/sq cm at room temperature. Au and Cu were implanted to fluences of 5 to 20 x 10(exp 16)/sq cm at an energy of 2.0 MeV. Sn was implanted to a fluence of 1.6 x 10(exp 17)/sq cm at 160 kV. Optical absorption spectrometry indicated an absorption peak for the Au implanted samples after heat treatment at 1,000 C at approx. 620 nm. The Ag implanted samples absorption peaks shifted from approx. 450 nm before heat treatment to 550 nm after 500 C for 1h. Heat treatment at 800 C returned the Ag implanted crystals to a clear state. Cu nanocluster absorption peaks disappears at 500 C. No Sn clusters were observed by optical absorption or XRD. The size of the Ag and Au clusters as a function of heat treatment were determined from the absorption peaks. The Ag clusters did not change appreciably in size with heat treatment. The Au clusters increased from 3 to 9 nm diameter upon heat treatment at 1000 C. TEM analysis performed on a Au implanted crystal indicated the formation of Au nanocrystals with facets normal to the c-axis. Measurements of the nonlinear refractive indices were carried out using the Z-scan method with a tunable dye laser pumped by a frequency doubled mode-locked Nd:YAG laser. The dye laser had a 4.5 ps pulse duration time and 76 MHz pulse repetition rate (575 nm).

  16. Synthesis of Au@Pt bimetallic nanoparticles with concave Au nanocuboids as seeds and their enhanced electrocatalytic properties in the ethanol oxidation reaction

    NASA Astrophysics Data System (ADS)

    Tan, Lingyu; Li, Lidong; Peng, Yi; Guo, Lin

    2015-12-01

    Herein, a new type of uniform and well-structured Au@Pt bimetallic nanoparticles (BNPs) with highly active concave Au nanocuboids (NCs) as seeds was successfully synthesized by using the classic seed-mediated method. Electrochemical measurements were conducted to demonstrate their greatly enhanced catalytic performance in the ethanol oxidation reaction (EOR). It was found that the electrochemical performance for Au@Pt BNPs with the concave Au NCs as seeds, which were enclosed by {611} high-index facets, could be seven times higher than that of the Au@Pt bimetallic nanoparticles with regular spherical Au NPs as seeds. Furthermore, our findings show that the morphology and electrocatalytic activity of the Au@Pt BNPs can be tuned simply by changing the compositional ratios of the growth solution. The lower the amount of H2PtCl6 used in the growth solution, the thinner the Pt shell grew, and the more high-index facets of concave Au NCs seeds were exposed in Au@Pt BNPs, leading to higher electrochemical activity. These as-prepared concave Au@Pt BNPs will open up new strategies for improving catalytic efficiency and reducing the use of the expensive and scarce resource of platinum in the ethanol oxidation reaction, and are potentially applicable as electrochemical catalysts for direct ethanol fuel cells.

  17. Synthesis of Au@Pt bimetallic nanoparticles with concave Au nanocuboids as seeds and their enhanced electrocatalytic properties in the ethanol oxidation reaction.

    PubMed

    Tan, Lingyu; Li, Lidong; Peng, Yi; Guo, Lin

    2015-12-18

    Herein, a new type of uniform and well-structured Au@Pt bimetallic nanoparticles (BNPs) with highly active concave Au nanocuboids (NCs) as seeds was successfully synthesized by using the classic seed-mediated method. Electrochemical measurements were conducted to demonstrate their greatly enhanced catalytic performance in the ethanol oxidation reaction (EOR). It was found that the electrochemical performance for Au@Pt BNPs with the concave Au NCs as seeds, which were enclosed by {611} high-index facets, could be seven times higher than that of the Au@Pt bimetallic nanoparticles with regular spherical Au NPs as seeds. Furthermore, our findings show that the morphology and electrocatalytic activity of the Au@Pt BNPs can be tuned simply by changing the compositional ratios of the growth solution. The lower the amount of H2PtCl6 used in the growth solution, the thinner the Pt shell grew, and the more high-index facets of concave Au NCs seeds were exposed in Au@Pt BNPs, leading to higher electrochemical activity. These as-prepared concave Au@Pt BNPs will open up new strategies for improving catalytic efficiency and reducing the use of the expensive and scarce resource of platinum in the ethanol oxidation reaction, and are potentially applicable as electrochemical catalysts for direct ethanol fuel cells.

  18. Synthesis and optical properties of Au decorated colloidal tungsten oxide nanoparticles

    NASA Astrophysics Data System (ADS)

    Tahmasebi, Nemat; Mahdavi, Seyed Mohammad

    2015-11-01

    In this study, colloidal tungsten oxide nanoparticles were fabricated by pulsed laser ablation of tungsten target using the first harmonic of a Nd:YAG laser (1064 nm) in deionized water. After ablation, a 0.33 g/lit HAuCl4 aqueous solution was added into as-prepared colloidal nanoparticles. In this process, Au3+ ions were reduced to decorate gold metallic state (Au0) onto colloidal tungsten oxide nanoparticles surface. The morphology and chemical composition of the synthesized nanoparticles were studied by AFM, XRD, TEM and XPS techniques. UV-Vis analysis reveals a distinct absorption peak at ∼530 nm. This peak can be attributed to the surface plasmon resonance (SPR) of Au and confirms formation of gold state. Moreover, X-ray photoelectron spectroscopy reveals that Au ions' reduction happens after adding HAuCl4 solution into as-prepared colloidal tungsten oxide nanoparticles. Transmission electron microscope shows that an Au shell has been decorated onto colloidal WO3 nanoparticles. Noble metal decorated tungsten oxide nanostructure could be an excellent candidate for photocatalysis, gas sensing and gasochromic applications. Finally, the gasochromic behavior of the synthesized samples was investigated by H2 and O2 gases bubbling into the produced colloidal Au/WO3 nanoparticles. Synthesized colloidal nanoparticles show excellent coloration contrast (∼80%) through NIR spectra.

  19. ATOMIC AND MOLECULAR PHYSICS: Structures and Electronic Properties of CuN (N <= 13) Clusters

    NASA Astrophysics Data System (ADS)

    Feng, Cui-Ju; Zhang, Xiao-Yan

    2009-10-01

    A systematic study on the structures and electronic properties of copper clusters has been performed using the density functional theory. In the calculation, there are many isomers near the ground state for small copper clusters. Our results show that the three-dimensional isomers of copper clusters start from Cu7 cluster and then show a tendency to form more compact structures. The results of the formation energy and the second derivative of binding energy with cluster size show that besides N = 8, N = 11 is also a magic number. Furthermore, it is the first time to find that the ground state of 11-atom clusters is a biplanar structure as same as the 13-atom cluster. The clear odd-even alternation as cluster size for the formation energy indicates the stability of electronic close shell existed in the range studied.

  20. Organogold oligomers: Exploiting iClick and aurophilic cluster formation to prepare solution stable Au4 repeating units

    DOE PAGESBeta

    Yang, Xi; Wang, Shanshan; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.

    2015-05-19

    A novel synthetic method to create gold based metallo–oligomers/polymers via the combination of inorganic click (iClick) with intermolecular aurophilic interactions is demonstrated. Complexes [PEt3Au]4(μ-N3C2C6H5) (1) and [PPhMe2Au]43C2C6H5) (2) and {[PEt3Au]4[(μ-N3C2)2-9,9-dihexyl-9H-fluorene]}n (8) have been synthesized via iClick. The tetranuclear structures of 1 and 2, induced by aurophilic bonding, are confirmed in the solid state through single crystal X-ray diffraction experiments and in solution via variable temperature NMR spectroscopy. The extended 1D structure of 8 is constructed by aurophilic induced self-assembly. 1H DOSY NMR analysis reveals that the aurophilic bonds in 1, 2, and 8 are retained in the solution phase. Themore » degree of polymerization within complex 8 is temperature and concentration dependent, as determined by 1H DOSY NMR. The complex 8 is a rare example of a solution stable higher ordered structure linked by aurophilic interactions.« less

  1. Scaling properties of azimuthal anisotropy in Au+Au and Cu+Cu Collisions at sqrt[s NN]=200 GeV.

    PubMed

    Adare, A; Afanasiev, S; Aidala, C; Ajitanand, N N; Akiba, Y; Al-Bataineh, H; Alexander, J; Al-Jamel, A; Aoki, K; Aphecetche, L; Armendariz, R; Aronson, S H; Asai, J; Atomssa, E T; Averbeck, R; Awes, T C; Azmoun, B; Babintsev, V; Baksay, G; Baksay, L; Baldisseri, A; Barish, K N; Barnes, P D; Bassalleck, B; Bathe, S; Batsouli, S; Baublis, V; Bauer, F; Bazilevsky, A; Belikov, S; Bennett, R; Berdnikov, Y; Bickley, A A; Bjorndal, M T; Boissevain, J G; Borel, H; Boyle, K; Brooks, M L; Brown, D S; Bucher, D; Buesching, H; Bumazhnov, V; Bunce, G; Burward-Hoy, J M; Butsyk, S; Campbell, S; Chai, J-S; Chang, B S; Charvet, J-L; Chernichenko, S; Chiba, J; Chi, C Y; Chiu, M; Choi, I J; Chujo, T; Chung, P; Churyn, A; Cianciolo, V; Cleven, C R; Cobigo, Y; Cole, B A; Comets, M P; Constantin, P; Csanád, M; Csörgo, T; Dahms, T; Das, K; David, G; Deaton, M B; Dehmelt, K; Delagrange, H; Denisov, A; d'Enterria, D; Deshpande, A; Desmond, E J; Dietzsch, O; Dion, A; Donadelli, M; Drachenberg, J L; Drapier, O; Drees, A; Dubey, A K; Durum, A; Dzhordzhadze, V; Efremenko, Y V; Egdemir, J; Ellinghaus, F; Emam, W S; Enokizono, A; En'yo, H; Espagnon, B; Esumi, S; Eyser, K O; Fields, D E; Finger, M; Finger, M; Fleuret, F; Fokin, S L; Forestier, B; Fraenkel, Z; Frantz, J E; Franz, A; Frawley, A D; Fujiwara, K; Fukao, Y; Fung, S-Y; Fusayasu, T; Gadrat, S; Garishvili, I; Gastineau, F; Germain, M; Glenn, A; Gong, H; Gonin, M; Gosset, J; Goto, Y; Granier de Cassagnac, R; Grau, N; Greene, S V; Grosse Perdekamp, M; Gunji, T; Gustafsson, H-A; Hachiya, T; Hadj Henni, A; Haegemann, C; Haggerty, J S; Hagiwara, M N; Hamagaki, H; Han, R; Harada, H; Hartouni, E P; Haruna, K; Harvey, M; Haslum, E; Hasuko, K; Hayano, R; Heffner, M; Hemmick, T K; Hester, T; Heuser, J M; He, X; Hiejima, H; Hill, J C; Hobbs, R; Hohlmann, M; Holmes, M; Holzmann, W; Homma, K; Hong, B; Horaguchi, T; Hornback, D; Hur, M G; Ichihara, T; Imai, K; Inaba, M; Inoue, Y; Isenhower, D; Isenhower, L; Ishihara, M; Isobe, T; Issah, M; Isupov, A; Jacak, B V; Jia, J; Jin, J; Jinnouchi, O; Johnson, B M; Joo, K S; Jouan, D; Kajihara, F; Kametani, S; Kamihara, N; Kamin, J; Kaneta, M; Kang, J H; Kano, H; Kanou, H; Kawagishi, T; Kawall, D; Kazantsev, A V; Kelly, S; Khanzadeev, A; Kikuchi, J; Kim, D H; Kim, D J; Kim, E; Kim, Y-S; Kinney, E; Kiss, A; Kistenev, E; Kiyomichi, A; Klay, J; Klein-Boesing, C; Kochenda, L; Kochetkov, V; Komkov, B; Konno, M; Kotchetkov, D; Kozlov, A; Král, A; Kravitz, A; Kroon, P J; Kubart, J; Kunde, G J; Kurihara, N; Kurita, K; Kweon, M J; Kwon, Y; Kyle, G S; Lacey, R; Lai, Y-S; Lajoie, J G; Lebedev, A; Le Bornec, Y; Leckey, S; Lee, D M; Lee, M K; Lee, T; Leitch, M J; Leite, M A L; Lenzi, B; Lim, H; Liska, T; Litvinenko, A; Liu, M X; Li, X; Li, X H; Love, B; Lynch, D; Maguire, C F; Makdisi, Y I; Malakhov, A; Malik, M D; Manko, V I; Mao, Y; Masek, L; Masui, H; Matathias, F; McCain, M C; McCumber, M; McGaughey, P L; Miake, Y; Mikes, P; Miki, K; Miller, T E; Milov, A; Mioduszewski, S; Mishra, G C; Mishra, M; Mitchell, J T; Mitrovski, M; Morreale, A; Morrison, D P; Moss, J M; Moukhanova, T V; Mukhopadhyay, D; Murata, J; Nagamiya, S; Nagata, Y; Nagle, J L; Naglis, M; Nakagawa, I; Nakamiya, Y; Nakamura, T; Nakano, K; Newby, J; Nguyen, M; Norman, B E; Nyanin, A S; Nystrand, J; O'Brien, E; Oda, S X; Ogilvie, C A; Ohnishi, H; Ojha, I D; Okada, H; Okada, K; Oka, M; Omiwade, O O; Oskarsson, A; Otterlund, I; Ouchida, M; Ozawa, K; Pak, R; Pal, D; Palounek, A P T; Pantuev, V; Papavassiliou, V; Park, J; Park, W J; Pate, S F; Pei, H; Peng, J-C; Pereira, H; Peresedov, V; Peressounko, D Yu; Pinkenburg, C; Pisani, R P; Purschke, M L; Purwar, A K; Qu, H; Rak, J; Rakotozafindrabe, A; Ravinovich, I; Read, K F; Rembeczki, S; Reuter, M; Reygers, K; Riabov, V; Riabov, Y; Roche, G; Romana, A; Rosati, M; Rosendahl, S S E; Rosnet, P; Rukoyatkin, P; Rykov, V L; Ryu, S S; Sahlmueller, B; Saito, N; Sakaguchi, T; Sakai, S; Sakata, H; Samsonov, V; Sato, H D; Sato, S; Sawada, S; Seele, J; Seidl, R; Semenov, V; Seto, R; Sharma, D; Shea, T K; Shein, I; Shevel, A; Shibata, T-A; Shigaki, K; Shimomura, M; Shohjoh, T; Shoji, K; Sickles, A; Silva, C L; Silvermyr, D; Silvestre, C; Sim, K S; Singh, C P; Singh, V; Skutnik, S; Slunecka, M; Smith, W C; Soldatov, A; Soltz, R A; Sondheim, W E; Sorensen, S P; Sourikova, I V; Staley, F; Stankus, P W; Stenlund, E; Stepanov, M; Ster, A; Stoll, S P; Sugitate, T; Suire, C; Sullivan, J P; Sziklai, J; Tabaru, T; Takagi, S; Takagui, E M; Taketani, A; Tanaka, K H; Tanaka, Y; Tanida, K; Tannenbaum, M J; Taranenko, A; Tarján, P; Thomas, T L; Togawa, M; Toia, A; Tojo, J; Tomásek, L; Torii, H; Towell, R S; Tram, V-N; Tserruya, I; Tsuchimoto, Y; Tuli, S K; Tydesjö, H; Tyurin, N; Vale, C; Valle, H; van Hecke, H W; Velkovska, J; Vertesi, R; Vinogradov, A A; Virius, M; Vrba, V; Vznuzdaev, E; Wagner, M; Walker, D; Wang, X R; Watanabe, Y; Wessels, J; White, S N; Willis, N; Winter, D; Woody, C L; Wysocki, M; Xie, W; Yamaguchi, Y L; Yanovich, A; Yasin, Z; Ying, J; Yokkaichi, S; Young, G R; Younus, I; Yushmanov, I E; Zajc, W A; Zaudtke, O; Zhang, C; Zhou, S; Zimányi, J; Zolin, L

    2007-04-20

    Differential measurements of elliptic flow (v2) for Au+Au and Cu+Cu collisions at sqrt[sNN]=200 GeV are used to test and validate predictions from perfect fluid hydrodynamics for scaling of v2 with eccentricity, system size, and transverse kinetic energy (KE T). For KE T identical with mT-m up to approximately 1 GeV the scaling is compatible with hydrodynamic expansion of a thermalized fluid. For large values of KE T mesons and baryons scale separately. Quark number scaling reveals a universal scaling of v2 for both mesons and baryons over the full KE T range for Au+Au. For Au+Au and Cu+Cu the scaling is more pronounced in terms of KE T, rather than transverse momentum.

  2. RAPID DYNAMICAL MASS SEGREGATION AND PROPERTIES OF FRACTAL STAR CLUSTERS

    SciTech Connect

    Yu Jincheng; Chen Li; De Grijs, Richard

    2011-05-01

    We investigate the evolution of young star clusters using N-body simulations. We confirm that subvirial and fractal-structured clusters will dynamically mass segregate on a short timescale (within 0.5 Myr). We adopt a modified minimum-spanning-tree method to measure the degree of mass segregation, demonstrating that the stars escaping from a cluster's potential are important for the temporal dependence of mass segregation in the cluster. The form of the initial velocity distribution will also affect the degree of mass segregation. If it depends on radius, the outer parts of the cluster would expand without undergoing collapse. In velocity space, we find 'inverse mass segregation', which indicates that massive stars have higher velocity dispersions than their lower-mass counterparts.

  3. Tuning the energetics and tailoring the optical properties of silver clusters confined in zeolites

    NASA Astrophysics Data System (ADS)

    Fenwick, Oliver; Coutiño-Gonzalez, Eduardo; Grandjean, Didier; Baekelant, Wouter; Richard, Fanny; Bonacchi, Sara; de Vos, Dirk; Lievens, Peter; Roeffaers, Maarten; Hofkens, Johan; Samorì, Paolo

    2016-09-01

    The integration of metal atoms and clusters in well-defined dielectric cavities is a powerful strategy to impart new properties to them that depend on the size and geometry of the confined space as well as on metal-host electrostatic interactions. Here, we unravel the dependence of the electronic properties of metal clusters on space confinement by studying the ionization potential of silver clusters embedded in four different zeolite environments over a range of silver concentrations. Extensive characterization reveals a strong influence of silver loading and host environment on the cluster ionization potential, which is also correlated to the cluster’s optical and structural properties. Through fine-tuning of the zeolite host environment, we demonstrate photoluminescence quantum yields approaching unity. This work extends our understanding of structure-property relationships of small metal clusters and applies this understanding to develop highly photoluminescent materials with potential applications in optoelectronics and bioimaging.

  4. A statistical study of EMIC waves observed by Cluster. 1. Wave properties. EMIC Wave Properties

    DOE PAGESBeta

    Allen, R. C.; Zhang, J. -C.; Kistler, L. M.; Spence, H. E.; Lin, R. -L.; Klecker, B.; Dunlop, M. W.; André, M.; Jordanova, V. K.

    2015-07-23

    Electromagnetic ion cyclotron (EMIC) waves are an important mechanism for particle energization and losses inside the magnetosphere. In order to better understand the effects of these waves on particle dynamics, detailed information about the occurrence rate, wave power, ellipticity, normal angle, energy propagation angle distributions, and local plasma parameters are required. Previous statistical studies have used in situ observations to investigate the distribution of these parameters in the magnetic local time versus L-shell (MLT-L) frame within a limited magnetic latitude (MLAT) range. In our study, we present a statistical analysis of EMIC wave properties using 10 years (2001–2010) of datamore » from Cluster, totaling 25,431 min of wave activity. Due to the polar orbit of Cluster, we are able to investigate EMIC waves at all MLATs and MLTs. This allows us to further investigate the MLAT dependence of various wave properties inside different MLT sectors and further explore the effects of Shabansky orbits on EMIC wave generation and propagation. Thus, the statistical analysis is presented in two papers. OUr paper focuses on the wave occurrence distribution as well as the distribution of wave properties. The companion paper focuses on local plasma parameters during wave observations as well as wave generation proxies.« less

  5. A statistical study of EMIC waves observed by Cluster. 1. Wave properties. EMIC Wave Properties

    SciTech Connect

    Allen, R. C.; Zhang, J. -C.; Kistler, L. M.; Spence, H. E.; Lin, R. -L.; Klecker, B.; Dunlop, M. W.; André, M.; Jordanova, V. K.

    2015-07-23

    Electromagnetic ion cyclotron (EMIC) waves are an important mechanism for particle energization and losses inside the magnetosphere. In order to better understand the effects of these waves on particle dynamics, detailed information about the occurrence rate, wave power, ellipticity, normal angle, energy propagation angle distributions, and local plasma parameters are required. Previous statistical studies have used in situ observations to investigate the distribution of these parameters in the magnetic local time versus L-shell (MLT-L) frame within a limited magnetic latitude (MLAT) range. In our study, we present a statistical analysis of EMIC wave properties using 10 years (2001–2010) of data from Cluster, totaling 25,431 min of wave activity. Due to the polar orbit of Cluster, we are able to investigate EMIC waves at all MLATs and MLTs. This allows us to further investigate the MLAT dependence of various wave properties inside different MLT sectors and further explore the effects of Shabansky orbits on EMIC wave generation and propagation. Thus, the statistical analysis is presented in two papers. OUr paper focuses on the wave occurrence distribution as well as the distribution of wave properties. The companion paper focuses on local plasma parameters during wave observations as well as wave generation proxies.

  6. Observation of enhanced field emission properties of Au/TiO2 nanocomposite

    NASA Astrophysics Data System (ADS)

    Patil, Girish P.; Bagal, Vivekanand S.; Suryawanshi, Sachin R.; Late, Dattatray J.; More, Mahendra A.; Chavan, Padmakar G.

    2016-05-01

    Simple and low-cost method of thermal annealing was used to decorate Gold (Au) nanoparticles on aligned TiO2 nanotubes. The aligned TiO2 nanotubes were decorated by Au nanoparticles with an average diameter of 9, 18 and 28 nm (aligned TiO2 nanotubes referred as specimen A and TiO2 nanotubes decorated by Au nanoparticles with average diameter of 9, 18 and 28 nm are referred as specimen B, C and D, respectively). The detailed characterization such as structural, morphological and elemental analysis of TiO2 and Au/TiO2 nanocomposite have been carried out using X-ray diffraction, field emission scanning electron microscope, transmission electron microscope, X-ray photoelectron spectroscopy and Raman spectroscopy. Furthermore, the meticulous comparative field emission characteristics of the aligned TiO2 nanotubes and Au/TiO2 nanocomposite have been performed. The turn-on field defined for the current density of 10 μA/cm2 has been found to be 3.9, 2.8, 3.2 and 3.7 V/μm for specimen A, B, C and D, respectively. The observed low turn-on field of specimen B has been found to be superior than the other semiconducting nanocomposites reported in the literature. The emission current stability over a period of 3 h is found to be better for all the specimens. To the best of our knowledge, a systematic field emission study of Au/TiO2 nanocomposite has not been explored. The observed superior field emission study of Au/TiO2 nanocomposite indicates their possible use in micro/nanoelectronic devices.

  7. Polymorphism of Phosphine-Protected Gold Nanoclusters: Synthesis and Characterization of a New 22-Gold-Atom Cluster.

    PubMed

    Zhang, Qian-Fan; Williard, Paul G; Wang, Lai-Sheng

    2016-05-01

    A new Au22 nanocluster, protected by bis(2-diphenyl-phosphino)ethyl ether (dppee or C28 H28 OP2 ) ligand, has been synthsized and purified with high yield. Electrospray mass spectrometry shows that the new cluster has a formula of Au22 (dppee)7 , containing 22 gold atoms and seven dppee ligands. The cluster is found to be stable as a solid, but metastable in solution. The new cluster has been characterized by UV-Vis-NIR absorption spectroscopy, collision-induced dissociation, and (31) P-NMR. The properties of the new cluster have been compared with the previous Au22 (dppo)6 nanocluster (dppo = 1,8-bis(diphenyl-phosphino)octane or C32 H36 P2 ), which contains two fused Au11 units. All the experimental data indicate that the new Au22 (dppee)7 cluster is different from the previously known Au22 (dppo)6 cluster and represents a new Au22 core, which contains most likely one Au11 motif with several Au2 (dppee) or Au(dppee) units. The Au22 (dppee)7 cluster provides a new example of the ligand effects on the nuclearity and structural polymorphism of phosphine-protected atom-precise gold nanoclusters.

  8. Synthesis and photocatalytic properties of multi-morphological AuCu3-ZnO hybrid nanocrystals

    NASA Astrophysics Data System (ADS)

    Zeng, Deqian; Chen, Yuanzhi; Peng, Jian; Xie, Qingshui; Peng, Dong-Liang

    2015-10-01

    Noble metal-semiconductor hybrid nanocrystals represent an important class of materials for many potential applications, especially for photocatalysis. The utilization of transition metals to form alloys with noble metals can not only reduce the preparation costs, but may also offer tunable optical and catalytic properties for a broader range of applications. In this study, we report on the solution synthesis of AuCu3-ZnO hybrid nanocrystals with three interesting morphologies, including urchin-like, flower-like and multipod-like nanocrystals. In the synthetic strategy, Au-Cu bimetallic alloy seeds formed in situ are used to induce the heteroepitaxial growth of ZnO nanocrystals on the surface of bimetallic alloy cores; thus different types of morphologies can be achieved by controlling the reaction conditions. Through high-resolution transmission electron microscopy observations, well-defined interfaces between ZnO and AuCu3 are observed, which indicate that ZnO has a (0001) orientation and prefers to grow on AuCu3 {111} facets. The as-prepared hybrid nanocrystals demonstrate morphology- and composition-dependent surface plasmon resonance (SPR) absorption bands. In addition, much higher photocatalytic efficiency than pure ZnO nanocrystals is observed for the hybrid nanocrystals in the degradation of methylene blue. In particular, the multipod-like AuCu3-ZnO hybrid nanocrystals show the highest catalytic performance, as well as more than three times higher photocurrent density than the pure ZnO sample. The reported synthetic strategy provides a facile route to the effective combination of a plasmonic alloy with semiconductor components at the nanoscale in a controlled manner.

  9. THERMODYNAMIC PROPERTIES OF THE METALLIC SYSTEM Au(111)-(3×3)R30∘-Pd

    NASA Astrophysics Data System (ADS)

    Chadli, R.; Kheffache, S.; Khater, A.

    2016-02-01

    This work constitutes an analysis of the thermodynamic properties in the ordered metallic surface alloy system Au(111)-(3×3)R30∘-Pd. The equilibrium structural characteristics as well as the thermodynamic functions are examined by the matching method, associated with real space Green’s function formalism, evaluated in the harmonic approximation. Our numerical results, for this metallic system of surface alloy, show in particular a significant dependence between the thermodynamic properties and the coordination number and the values of the force constants.

  10. A Systematic Search for Structures, Stabilities, Electronic and Magnetic Properties of Silicon Doped Silver Clusters: Comparison with Pure Silver Clusters

    NASA Astrophysics Data System (ADS)

    Zhao, Ya-Ru; Zhang, Hai-Rong; Zhang, Mei-Guang; Zheng, Bao-Bing; Kuang, Xiao-Yu

    2013-05-01

    The geometric structures, stabilities, electronic and magnetic properties of silicon doped silver clusters AgnSi (n = 1 - 9) have been systematically investigated by using meta-generalized gradient approximation (meta-GGA) exchange correlation Tao-Perdew-Staroverov-Scuseria (TPSS) functional. Due to the sp3 hybridization, the lowest energy structures of doped clusters favour the threedimensional structure. The silicon atom prefers to be located at the surface of the host silver clusters. The isomers that correspond to high coordination numbers of the Si-Ag bonds are found to be more stable. By analyzing the relative stabilities, the results show that the quadrangular bipyramid Ag4Si structure is the most stable geometry for the AgnSi clusters. Meanwhile, the fragmentation energies, second-order difference of energies, difference of highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO gaps), and total magnetic moments exhibit pronounced even-odd alternations. The largest hardness difference (2:24 eV) exists between the clusters Ag4Si and Ag5, which illustrates that the corresponding Ag4Si cluster has dramatically enhanced chemical stability.

  11. Frictional and morphological properties of Au-MoS2 films sputtered from a compact target

    NASA Technical Reports Server (NTRS)

    Spalvins, T.

    1984-01-01

    AuMoS2 films 0.02 to 1.2 microns thick were sputtered from target compacted from 5 wt pct. Au + 95 wt pct. MoS2, to investigate the frictional and morphological film growth characteristics. The gold dispersion effects in MoS2 films are of interest to increase the densitification and strengthening of the film structure. Three microstructural growth stages were identified on the nano-micro-macrostructural level. During sliding both sputtered Au-MoS2 and MoS2 films have a tendency to break within the columner region. The remaining or effective film, about 0.2 microns thick, performs the lubrication. The Au-MoS2 films displayed a lower friction coefficient with a high degree of frictional stability and less wear debris generation as compared to pure MoS2 films. The more favorable frictional characteristics of the Au-MoS2 films are attributed to the effective film thickness and the high density packed columner zone which has a reduced effect on the fragmentation of the tapered crystallites during fracture.

  12. Frictional and morphological properties of Au-MoS2 films sputtered from a compact target

    NASA Technical Reports Server (NTRS)

    Spalvins, T.

    1984-01-01

    AuMoS2 films 0.02 to 1.2 microns thick were sputtered from target compacted from 5 wt % Au + 95 wt % MoS2, to investigate the frictional and morphological film growth characteristics. The gold dispersion effects in MoS2 films are of interest to increase the densitification and strengthening of the film structure. Three microstructural growth stages were identified on the nano-micro-macrostructural level. During sliding both sputtered Au-MoS2 and MoS2 films have a tendency to break within the columner region. The remaining or effective film, about 0.2 microns thick, performs the lubrication. The Au-MoS2 films displayed a lower friction coefficient with a high degree of frictional stability and less wear debris generation as compared to pure MoS2 films. The more favorable frictional characteristics of the Au-MoS2 films are attributed to the effective film thickness and the high density packed columner zone which has a reduced effect on the fragmentation of the tapered crystallites during fracture.

  13. Frictional and morphological properties of Au-MoS2 films sputtered from a compact target

    NASA Technical Reports Server (NTRS)

    Spalvins, T.

    1984-01-01

    AuMoS2 films 0.02 to 1.2 microns thick were sputtered from target compacted from 5 wt percent Au + 95 wt percent MoS2, to investigate the frictional and morphological film growth characteristics. The gold dispersion effects in MoS2 films are of interest to increase the densification and strengthening of the film structure. Three microstructural growth stages were identified on the nano-micro-macrostructural level. During sliding both sputtered Au-MoS2 and MoS2 films have a tendency to break within the columner region. The remaining or effective film, about 0.2 microns thick, performs the lubrication. The Au-MoS2 films displayed a lower friction coefficient with a high degree of frictional stability and less wear debris generation as compared to pure MoS2 films. The more favorable frictional characteristics of the Au-MoS2 films are attributed to the effective film thickness and the high density packed columner zone which has a reduced effect on the fragmentation of the tapered crystallites during fracture.

  14. Influence of interface coupling on the electronic properties of the Au/MoS2 junction

    NASA Astrophysics Data System (ADS)

    Cook, Matt; Palandech, Robert; Doore, Keith; Ye, Zhipeng; Ye, Gaihua; He, Rui; Stollenwerk, Andrew J.

    2015-11-01

    Thin films of Au ranging from 7-24 nm were grown on MoS2 at room temperature using thermal evaporation and studied using scanning tunneling microscopy and ballistic electron emission spectroscopy. Topographic images show the surface morphology of Au transitions from terraced triangles to a mix of terraced hexagonal and irregular-shaped structures as film thickness exceeded 16 nm. Raman spectra reveal the presence of tensile strain in the MoS2 with thicker Au films and is likely the driving force behind this transition. All samples exhibit a Schottky barrier significantly lower than that predicted by the Schottky-Mott model due to Fermi-level pinning at the interface. The pinning mechanism is thought to be caused, in part, by the presence of gap states induced by a weakening of the interlayer Mo-S bonding in the presence of the Au film. Although relatively consistent in thinner films, the Schottky barrier increases concurrently with structural changes on the surface. At the same time, transmission through the interface begins to drop at an increased exponential rate with film thickness. These observations are consistent with a widening separation between the Au and MoS2 that would reduce the number of gap states and cause transmission through the interface to be more characteristic of quantum tunneling. An increased separation such as this could result from changes in equilibrium conditions at the interface with increasing strain.

  15. Effects of coating molecules on the magnetic heating properties of Au-Fe3O4 heterodimer nanoparticles

    NASA Astrophysics Data System (ADS)

    Yamamoto, Y.; Ogasawara, J.; Himukai, H.; Itoh, T.

    2016-10-01

    In this paper, we report the heating properties of gold-magnetite (Au-Fe3O4) heterodimer nanoparticles (NPs) subjected to an alternating magnetic field. The Au-Fe3O4 NPs coated with oleic acid and oleylamine (OA) were synthesized through a method that combines seed mediation and high-temperature decomposition. The coating was replaced with dimercaptosuccinic acid (DMSA) by the ligand-exchange method. The specific absorption rates (SARs) for the OA- and DMSA-coated Au-Fe3O4 NPs coated with OA and DMSA at room temperature were determined through the calorimetric and magnetometric methods. SAR depended on the square of the magnetic field H up to an H value of 4 kA/m. The absolute value of the SAR for DMSA-coated NPs is about fivefold higher than that of the OA-coated NPs. The AC magnetic hysteresis measurements showed the recovery of the magnetic volume and the decrease in the magnetic anisotropy of the DMSA-coated NPs relative to those of the OA-coated NPs. These results suggest that the protective agent influences the magnetic properties of magnetite NPs via gold NPs.

  16. The formation, structure, and properties of the Au-Co alloys produced by severe plastic deformation under pressure

    NASA Astrophysics Data System (ADS)

    Tolmachev, T. P.; Pilyugin, V. P.; Ancharov, A. I.; Chernyshov, E. G.; Patselov, A. M.

    2016-02-01

    The mechanical alloying of Au-Co mixtures, which are systems with high positive mixing enthalpy, is studied following high-pressure torsion deformation at room and cryogenic temperatures. X-ray diffractometry in synchrotron radiation and scanning microscopy are used to investigate the sequence of structural changes in the course of deforming the mixtures up to the end state of the fcc substitutional solid solution based on gold. The mechanical properties of the alloys are measured both during mixture processing and after mechanical alloying. Microfractographic studies are performed. Factors that facilitate the solubility of Co in Au, namely, increased processing pressure, cobalt concentration in a charge mixture, true strain, and temperature decreased to cryogenic level have been identified.

  17. Mechanical and charge transport properties of alkanethiol self-assembled monolayers on Au (111) surface: The Role of Molecular Tilt

    SciTech Connect

    Mulleregan, Alice; Qi, Yabing; Ratera, Imma; Park, Jeong Y.; Ashby, Paul D.; Quek, Su Ying; Neaton, J. B.; Salmeron, Miquel

    2007-11-12

    The relationship between charge transport and mechanical properties of alkanethiol self-assembled monolayers (SAM) on Au(111) films has been investigated using an atomic force microscope with a conductive tip. Molecular tilts induced by the pressure applied by the tip cause stepwise increases in film conductivity. A decay constant {beta} = 0.57 {+-} 0.03 {angstrom}{sup -1} was found for the current passing through the film as a function of tip-substrate separation due to this molecular tilt. This is significantly smaller than the value of {approx} 1 {angstrom}{sup -1} found when the separation is changed by changing the length of the alkanethiol molecules. Calculations indicate that for isolated dithiol molecules S-bonded to hollow sites, the junction conductance does not vary significantly as a function of molecular tilt. The impact of S-Au bonding on SAM conductance is discussed.

  18. Electronic and magnetic properties at rough alloyed interfaces of Fe/Co on Au substrates: An augmented space study

    NASA Astrophysics Data System (ADS)

    Priyadarshini, Parida; Biplab, Ganguli

    2016-05-01

    We studied the interface electronic and magnetic properties of Fe/Co deposited on Au substrate and researched the effects of roughness at the interfaces within augmented space formalism (ASF). The full calculation is carried out by recursion and tight-binding linear muffin tin orbital (TB-LMTO) methods. The amount of roughness is different at different atomic layers. The formalism is also applied to sharp interface, when interdiffusion of atoms is negligible. Our results of one monolayer transition metal agree with other reported results. A realistic rough interface is also modeled with three and four monolayers of transition metals, deposited on Au substrates. Project supported by the INSPIRE Program Division, Department of Science and Technology, India.

  19. The solely motif-doped Au36-xAgx(SPh-tBu)24 (x = 1-8) nanoclusters: X-ray crystal structure and optical properties.

    PubMed

    Fan, Jiqiang; Song, Yongbo; Chai, Jinsong; Yang, Sha; Chen, Tao; Rao, Bo; Yu, Haizhu; Zhu, Manzhou

    2016-08-18

    We report the observation of new doping behavior in Au36-xAgx(SR)24 nanoclusters (NCs) with x = 1 to 8. The atomic arrangements of Au and Ag atoms are determined by X-ray crystallography. The new gold-silver bimetallic NCs share the same framework as that of the homogold counterpart, i.e. possessing an fcc-type Au28 kernel, four dimeric AuAg(SR)3 staple motifs and twelve simple bridging SR ligands. Interestingly, all the Ag dopants in the Au36-xAgx(SR)24 NCs are selectively incorporated into the surface motifs, which is in contrast to the previously reported Au-Ag alloy structures with the Ag dopants preferentially displacing the core gold atoms. This distinct doping behavior implies that the previous assignments of an fcc Au28 core with four dimers and 12 bridging thiolates for Au36(SR)24 are more justified than other assignments of core vs. surface motifs. The UV-Vis adsorption spectrum of Au36-xAgx(SR)24 is almost the same as that of Au36(SR)24, indicating that the Ag dopants in the motifs do not change the optical properties. The similar UV-Vis spectra are further confirmed by TD-DFT calculations. DFT also reveals that the energies of the HOMO and LUMO of the motif-doped AuAg alloy NC are comparable to those of the homogold Au36 NC, indicating that the electronic structure is not disturbed by the motif Ag dopants. Overall, this study reveals a new silver-doping mode in alloy NCs.

  20. Effects of Au content on the structure and magnetic properties of L1{sub 0}-FePt nanoparticles synthesized by the sol–gel method

    SciTech Connect

    Liu, Yang; Jiang, Yuhong; Kadasala, Naveen; Zhang, Xiaolong; Mao, Chenyi; Wang, Yaxin; Liu, Huilian; Liu, Yanqing; Yang, Jinghai; Yan, Yongsheng

    2014-07-01

    (FePt){sub 100−x}Au{sub x} (x=0, 5, 10, and 20) nanoparticles were synthesized by the sol–gel method, and effects of Au content on the structural and magnetic properties of samples were investigated. Au doping reduced the phase transition temperature from face-centered cubic (FCC) to face-centered tetragonal (FCT) structure. In addition, additive Au promotes the chemical ordering of L1{sub 0} FePt NPs and increases the grain size of L1{sub 0} FePt NPs. When Au content increased from 0 to 10 at%, the coercivity (H{sub c}) increased due to the increase in degree of ordering S and grain size of L1{sub 0} FePt NPs. By increasing the Au content to 20 at%, H{sub c} decreased. - Graphical abstract: (FePt){sub 100}Au{sub 0} NPs are the coexistence of FCT and FCC phases. However, no hints of FCC phase were found for the (FePt){sub 100−x}Au{sub x} NPs (x=5, 10 and 20), which indicates that addition of gold greatly promotes the FCC to FCT phase transition. - Highlights: • (FePt){sub 100−x}Au{sub x} (x=0, 5, 10 and 20) nanoparticles (NPs) were synthesized. • Au addition promotes the chemical ordering of L1{sub 0} FePt NPs. • Au addition reduces ordering temperature of L1{sub 0} FePt NPs from FCC to FCT phase. • (FePt){sub 90}Au{sub 10} NPs show a high coercivity of 9585 Oe at room temperature.

  1. STEM Electron Diffraction and High Resolution Images Used in the Determination of the Crystal Structure of Au144(SR)60 Cluster

    PubMed Central

    Bahena, Daniel; Bhattarai, Nabraj; Santiago, Ulises; Tlahuice, Alfredo; Ponce, Arturo; Bach, Stephan B. H.; Yoon, Bokwon; Whetten, Robert L.; Landman, Uzi; Jose-Yacaman, Miguel

    2013-01-01

    Determination of the total structure of molecular nanocrystals is an outstanding experimental challenge that has been met, in only a few cases, by single-crystal X-ray diffraction. Described here is an alternative approach that is of most general applicability and does not require the fabrication of a single crystal. The method is based on rapid, time-resolved nanobeam electron diffraction (NBD) combined with high-angle annular dark field scanning/transmission electron microscopy (HAADF-STEM) images in a probe corrected STEM microscope, operated at reduced voltages. The results are compared with theoretical simulations of images and diffraction patterns obtained from atomistic structural models derived through first-principles density functional theory (DFT) calculations. The method is demonstrated by application to determination of the structure of the Au144(SCH2CH2Ph)60 cluster. PMID:23687562

  2. Au sensitized ZnO nanorods for enhanced liquefied petroleum gas sensing properties

    NASA Astrophysics Data System (ADS)

    Nakate, U. T.; Bulakhe, R. N.; Lokhande, C. D.; Kale, S. N.

    2016-05-01

    The zinc oxide (ZnO) nanorods have grown on glass substrate by spray pyrolysis deposition (SPD) method using zinc acetate solution. The phase formation, surface morphology and elemental composition of ZnO films have been investigated using X-ray diffraction, field emission scanning electron microscopy (FE-SEM), atomic force microscopy (AFM) and energy dispersive X-ray (EDX) techniques. The liquefied petroleum gas (LPG) sensing response was remarkably improved by sensitization of gold (Au) surface noble metal on ZnO nanorods film. Maximum LPG response of 21% was observed for 1040 ppm of LPG, for pure ZnO nanorods sample. After Au sensitization on ZnO nanorods film sample, the LPG response greatly improved up to 48% at operating temperature 623 K. The improved LPG response is attributed Au sensitization with spill-over mechanism. Proposed model for LPG sensing mechanism discussed.

  3. Facile synthesis and optical properties of polymer-laced ZnO-Au hybrid nanoparticles

    NASA Astrophysics Data System (ADS)

    Wang, XianHong; Zhang, XiaoYan; Cheng, WenZheng; Shao, HongQin; Liu, Xiao; Li, XueMei; Liu, HongLing; Wu, JunHua

    2014-03-01

    Bi-phase dispersible ZnO-Au hybrid nanoparticles were synthesized via one-pot non-aqueous nanoemulsion using the triblock copolymer poly(ethylene glycol)- block-poly(propylene glycol)- block-poly(ethylene glycol) as the surfactant. The characterization shows that the polymer-laced ZnO-Au nanoparticles are monosized and of high crystallinity and demonstrate excellent dispersibility and optical performance in both organic and aqueous medium, revealing the effects of quantum confinement and medium. The findings show two well-behaved absorption bands locating at approximately 360 nm from ZnO and between 520 and 550 nm from the surface plasmon resonance of the nanosized Au and multiple visible fingerprint photoluminescent emissions. Consequently, the wide optical absorbance and fluorescent activity in different solvents could be promising for biosensing, photocatalysis, photodegradation, and optoelectronic devices.

  4. Atomic and electronic properties of neutral and cationic metallic clusters

    NASA Astrophysics Data System (ADS)

    Kolchin, Andrew Marc

    2000-10-01

    We find optimal atomic and electronic structures for neutral and singly, positively charged clusters of beryllium and beryllium-lithium (of the form BeLik) using density functional theory in the local spin density approximation. Ions are moved with a steepest descent method, and the electronic wave functions optimized using a fictitious dynamics with simulated annealing, as conceived by Car and Parrinello. Shell-like orbitals, filling angular momentum states in the order: 1s 2p 2s 1d, are obtained for the beryllium clusters. The same ordering is found for the BeLik clusters which indicates a departure from the ordering found in pure alkali clusters by the lowering of the 2s level to below the 1d level due to the larger electron affinity of the Be impurity. We similarly calculate an atomic basis to which we relate these shell-like orbitals, and employ a Mulliken population analysis to visualize how the atomic orbitals might hybridize to create them. This analysis also allows us to observe an increasingly metallic behavior with cluster size, by associating the electron density distribution, and in the case of a charged cluster, the distribution of the hole, with atomic sites, and with regions of overlap between atom pairs. We quantitatively show the increase in density associated with bonding as cluster size increases, and the tendency of the hole to distribute itself near the most exterior atomic sites in clusters of high symmetry. Our results are compared with the predictions of the shell/jellium model in the context of our calculated binding energies and ionization potentials.

  5. Structural and electronic properties of small silver-sulfur clusters: A density functional study

    NASA Astrophysics Data System (ADS)

    Li, Yan-Fang; Li, Yang; Li, Ying; Tan, Jia-Jin; Li, Hui-Li

    2016-10-01

    Density functional theory calculations have been performed to systematically investigate the structural and electronic properties of neutral and anionic AgnSm (2≤n+m≤6) clusters. The results show that the ground-state structures of neutral clusters are different from those of anionic clusters. Theoretical electron detachment energies (both vertical and adiabatic) are compared with the experimental measurements to verify the ground states of silver-sulfur clusters obtained in the present study. For both neutral and anionic systems, the highest occupied-lowest unoccupied molecular orbital energy gaps exhibit an odd-even oscillation as a function of the cluster size. In addition, the natural population analysis reveals that the charges transfer from Ag atoms to S atoms in AgnSm clusters, and the extra electron of AgnSm- clusters is mainly localized on the 3p subshells of S atoms.

  6. Fuzzy clustering of physicochemical and biochemical properties of amino acids.

    PubMed

    Saha, Indrajit; Maulik, Ujjwal; Bandyopadhyay, Sanghamitra; Plewczynski, Dariusz

    2012-08-01

    In this article, we categorize presently available experimental and theoretical knowledge of various physicochemical and biochemical features of amino acids, as collected in the AAindex database of known 544 amino acid (AA) indices. Previously reported 402 indices were categorized into six groups using hierarchical clustering technique and 142 were left unclustered. However, due to the increasing diversity of the database these indices are overlapping, therefore crisp clustering method may not provide optimal results. Moreover, in various large-scale bioinformatics analyses of whole proteomes, the proper selection of amino acid indices representing their biological significance is crucial for efficient and error-prone encoding of the short functional sequence motifs. In most cases, researchers perform exhaustive manual selection of the most informative indices. These two facts motivated us to analyse the widely used AA indices. The main goal of this article is twofold. First, we present a novel method of partitioning the bioinformatics data using consensus fuzzy clustering, where the recently proposed fuzzy clustering techniques are exploited. Second, we prepare three high quality subsets of all available indices. Superiority of the consensus fuzzy clustering method is demonstrated quantitatively, visually and statistically by comparing it with the previously proposed hierarchical clustered results. The processed AAindex1 database, supplementary material and the software are available at http://sysbio.icm.edu.pl/aaindex/ .

  7. Valence and spectral properties of rare-earth clusters

    NASA Astrophysics Data System (ADS)

    Peters, L.; Di Marco, I.; Litsarev, M. S.; Delin, A.; Katsnelson, M. I.; Kirilyuk, A.; Johansson, B.; Sanyal, B.; Eriksson, O.

    2015-07-01

    The rare earths are known to have intriguing changes of the valence, depending on the chemical surrounding or geometry. Here, we aim at predicting the transition of valence when passing from the atomic divalent limit to the bulk trivalent limit. This transition is analyzed by addressing clusters of various size for selected rare-earth elements, i.e., Sm, Tb, and Tm, via a theoretical treatment that combines density functional theory with atomic multiplet theory. Our results show that Tm clusters change from pure divalent to pure trivalent at a size of six atoms, while Tb clusters are already divalent for two atoms and stay so until eight atoms and the bulk limit. Instead, Sm clusters are respectively purely divalent up to eight atoms. For larger Sm clusters, a transition to a trivalent configuration is expected and likely accompanied by a regime of mixed valence. The valence of all rare-earth clusters, as a function of size, is predicted from the interpolation of our calculated results. These predictions are argued to be best investigated by spectroscopic measurements. To ease experimental analysis, we provide theoretical spectra, based on dynamical mean-field theory in the Hubbard I approximation.

  8. The electrical and mechanical properties of Au-V and Au-V{sub 2}O{sub 5} thin films for wear-resistant RF MEMS switches

    SciTech Connect

    Bannuru, Thirumalesh; Brown, Walter L.; Vinci, Richard P.; Narksitipan, Suparut

    2008-04-15

    To explore alternatives to the use of pure Au in Ohmic contact RF microelectromechanical switches, we have measured changes in the electrical resistivity and nanoindentation hardness of a series of sputter deposited Au-V and Au-V{sub 2}O{sub 5} thin films. Increasing V content in the Au-V alloys increases resistivity and hardness, which is consistent with solid solution strengthening. In the Au-V{sub 2}O{sub 5} films, the increase in resistivity is greatly reduced and the hardness is further increased as expected for dispersion strengthening with V{sub 2}O{sub 5} particles. These two phenomena are explained in terms of solute and particle effects on electron scattering and bowing of dislocations, respectively.

  9. Extension of optical properties of ZnO/SiO2 materials induced by incorporation of Au or NiO nanoparticles

    NASA Astrophysics Data System (ADS)

    Rogozea, Elena Adina; Olteanu, Nicoleta Liliana; Petcu, Adina Roxana; Lazar, Cosmina Andreea; Meghea, Aurelia; Mihaly, Maria

    2016-06-01

    Incorporating noble metal nanoparticles (NPs) and oxides has been proved to be an effective method to tune the optical properties of silica based materials. In this paper the optical and photocatalytic properties have been studied for ZnO/SiO2 modified with Au or NiO nanoparticles. Changes in the optical properties of semiconductor ZnO particles have been observed due to the deposition of coloured Au and NiO nanoparticles by reducing the band gap energy and thus extending light absorption to visible domain. The excellent surface characteristics of NiO/ZnO/SiO2 and Au/ZnO/SiO2 favour the adsorption behaviour of these materials and limit the recombination of electron-holes pairs. Crystal Violet degradation under VIS light proved to have higher efficiency in the presence of Au/ZnO/SiO2 (97%) than for NiO/ZnO/SiO2 (60%).

  10. Contact property of Ni(Ti)/Pt/Au on p-In0.52Al 0.48As

    NASA Astrophysics Data System (ADS)

    Wei, P.; Deng, H. H.; Tang, H. J.; Li, X.; Zhu, Y. M.; Gong, H. M.

    2012-10-01

    The annealing effects of rapid thermal processing in N2 from 350 °C to 500 °C for 60 s on Ni/Pt/Au contacts to p-InAlAs have been investigated. The result indicated that the contacts were all Schottky contacts and lowest barrier height(0.67eV) was achieved at about 450 °C. Then we used evacuated sealed-ampoule Zn diffusion method to form a heavily doped layer on p-InAlAs layer of the same sample. The diffusion conditions were 530 °C -4 min and 530 °C -8 min, respectively. Also Ni/Pt/Au contacts were deposited on the two samples and annealed at 450 °C -60 s. Although I-V characteristics which were measured indicated that a heavily doped layer is beneficial for the cantacts properties, the contacts were still Schottky contacts and the barrier heights were reduced to 0.54 eV and 0.57 eV for the two samples. Finally, we investigated contacts property of Ti/Pt/Au on p-In0.52Al0.48As of the sample which is Zn-diffused at 530 °C for 4 min. The sample was annealed at 450 °C for 60 s and the contact resistivity of the contacts was determined using the transfer line model measurements. Low resistance ohmic contacts (ρc=8.88×10-4 Ωcm2) were achieved. The results indicated that the contacts property is controlled by chemical and metallurgical reaction between the contact metal and the InAlAs layer, and a heavily doped layer is beneficial to contact properties.

  11. Clusters of Word Properties as Predictors of Elementary School Children's Performance on Two Word Tasks

    ERIC Educational Resources Information Center

    Tellings, Agnes; Coppens, Karien; Gelissen, John; Schreuder, Rob

    2013-01-01

    Often, the classification of words does not go beyond "difficult" (i.e., infrequent, late-learned, nonimageable, etc.) or "easy" (i.e., frequent, early-learned, imageable, etc.) words. In the present study, we used a latent cluster analysis to divide 703 Dutch words with scores for eight word properties into seven clusters of words. Each cluster…

  12. Growth mechanism, surface and optical properties of ZnO nanostructures deposited on various Au-seeded thickness obtained by mist-atomization

    NASA Astrophysics Data System (ADS)

    Afaah, A. N.; Aadila, A.; Asib, N. A. M.; Mohamed, R.; Rusop, M.; Khusaimi, Z.

    2016-07-01

    In this paper, growth mechanisms of ZnO nanostructures on non-seeded glass, 6 nm and 12 nm Au seed layer obtained by mist-atomization was proposed. ZnO films were successfully deposited on glass substrate with different thickness of Au seed layer i.e. 6 nm and 12 nm. The surface and optical properties of the prepared samples were investigated using Field emission scanning electron microscopy (FESEM) and photoluminescence (PL). FESEM micrograph show that ZnO nanostructure deposited on 6 nm Au seed layer has uniform formation and well distributed. From PL spectroscopy, the UV emission shows that ZnO deposited on 6 nm Au seed layer has the more intense UV intensity which proved that high crystal quality of nanostructured ZnO deposited on 6 nm Au seed layer.

  13. Dynamical Properties of Clusters Identified in Large Surveys Using the HectoMap Redshift Survey

    NASA Astrophysics Data System (ADS)

    Reiman, David Mark; Rines, Kenneth J.; Geller, Margaret J.; Diaferio, Antonaldo; Hwang, Ho Seong

    2015-01-01

    Large surveys of clusters can yield tight constraints on cosmological parameters if systematic effects are well understood. Here, we use the dense redshift survey HectoMap to measure the dynamical properties of clusters and groups associated with either ROSAT X-ray sources or red-sequence selected clusters from SDSS imaging. HectoMap covers 50 square degrees with a median redshift of z=0.34 and samples dense systems better than other surveys at this depth (e.g., 10x denser than BOSS). We use the entire HectoMap survey to quantify the significance of redshift peaks associated with the entries in cluster catalogs such as redmapper and AMF. We show that some of the optically selected clusters are superpositions of multiple systems. For many of the clusters, we are able to extract estimates of velocity dispersions. By stacking clusters by estimated richness, we show that the dynamics can be probed by more sophisticated methods such as the caustic technique. Our results will provide an independent assessment of systematic effects present in large cluster surveys such as redMapper and help build to stronger cosmological constraints from clusters. In addition, our results can be applied to large cluster surveys to improve our understanding of the evolution of galaxies and intracluster gas within clusters.

  14. Probing the electronic properties and structural evolution of anionic gold clusters in the gas phase

    NASA Astrophysics Data System (ADS)

    Wang, Lei-Ming; Wang, Lai-Sheng

    2012-06-01

    Gold nanoparticles have been discovered to exhibit remarkable catalytic properties in contrast to the chemical inertness of bulk gold. A prerequisite to elucidate the molecular mechanisms of the catalytic effect of nanogold is a detailed understanding of the structural and electronic properties of gold clusters as a function of size. In this review, we describe joint experimental studies (mainly photoelectron spectroscopy) and theoretical calculations to probe the structural properties of anionic gold clusters. Electronic properties and structural evolutions of all known Aun- clusters as experimentally confirmed to date are summarized, covering the size ranges of n = 3-35 and 55-64. Recent experimental efforts in resolving the isomeric issues of small gold clusters using Ar-tagging, O2-titration and isoelectronic substitution are also discussed.

  15. The effect of Zn, Ag and Au substitution for Cu in Finemet on the crystallization and magnetic properties

    NASA Astrophysics Data System (ADS)

    Chau, N.; Hoa, N. Q.; The, N. D.; Vu, L. V.

    2006-08-01

    Soft magnetic ribbons of Finemet compound with Zn, Ag and Au substituted for Cu: Fe 73.5Si 13.5B 9Nb 3Cu 1-xM x (M=Zn, Ag, Au; x=0.5, 1.0) have been fabricated by rapid quenching technique with wheel speeds of 10, 25 and 30 m/s, respectively. The crystallization evolution of samples examined by DSC measurements showed that the high cooling rates make the ribbons in amorphous state whereas the samples with M=Zn; x=0.5, 1.0 showed to be partly crystallized when they fabricated by the wheel speed of 10 m/s. In the case of Zn ( x=0.5, 1.0) and Ag ( x=1.0) substitution there is a sharp peak in the DSC curve corresponding to crystallization of α-Fe(Si) phase. However, the role of Au is similar to that of Cu. Hysteresis loops of as-cast samples exhibited square form which relates to the pinning centers in domain wall displacement. After appropriate annealing, the ultrasoft magnetic properties of studied ribbons are obtained.

  16. Nonlinear optical properties of confined excitions in clusters

    NASA Astrophysics Data System (ADS)

    Leegwater, Jan A.; Fried, Laurence E.; Mukamel, Shaul

    1993-03-01

    Size effects in femtosecond photon echo spectroscopy of neat clusters are calculated using a quasiparticle representation of the nonlinear response. We extend our previous study of cooperative effects on the nonlinear response of assemblies of two level molecules [J. A. Leegwater and S. Mukamel, Phys. Rev. A 46, 452 (1992)] to allow for nuclear motion and to have an s-p model of polarizable atoms. Photon echos in Benzene/Argon clusters are calculated using a semiclassical phase averaging procedure [L. E. Fried and S. Mukamel, Adv. Chem. Phys. (in Press)].

  17. A COMPARISON OF THE CLUSTERING PROPERTIES BETWEEN GALAXIES AND GROUPS OF GALAXIES

    SciTech Connect

    Deng Xinfa

    2013-03-01

    In this study, I apply cluster analysis and perform comparative studies of clustering properties between galaxies and groups of galaxies. It is found that the number of objects N{sub max} of the richest system and the maximal length D{sub max} of the largest system for groups in all samples are apparently larger than ones for galaxies, and that galaxies preferentially form isolated, paired, and small systems, while groups preferentially form grouped and clustered systems. These results show that groups are more strongly clustered than galaxies, which is consistent with statistical results of the correlation function.

  18. Templated Atom-Precise Galvanic Synthesis and Structure Elucidation of a [Ag24Au(SR)18](-) Nanocluster.

    PubMed

    Bootharaju, Megalamane S; Joshi, Chakra P; Parida, Manas R; Mohammed, Omar F; Bakr, Osman M

    2016-01-18

    Synthesis of atom-precise alloy nanoclusters with uniform composition is challenging when the alloying atoms are similar in size (for example, Ag and Au). A galvanic exchange strategy has been devised to produce a compositionally uniform [Ag24Au(SR)18](-) cluster (SR: thiolate) using a pure [Ag25(SR)18](-) cluster as a template. Conversely, the direct synthesis of Ag24Au cluster leads to a mixture of [Ag(25-x)Au(x)(SR)18](-), x=1-8. Mass spectrometry and crystallography of [Ag24Au(SR)18](-) reveal the presence of the Au heteroatom at the Ag25 center, forming Ag24Au. The successful exchange of the central Ag of Ag25 with Au causes perturbations in the Ag25 crystal structure, which are reflected in the absorption, luminescence, and ambient stability of the particle. These properties are compared with those of Ag25 and Ag24Pd clusters with same ligand and structural framework, providing new insights into the modulation of cluster properties with dopants at the single-atom level.

  19. Determination of relative sensitivity factors during secondary ion sputtering of silicate glasses by Au+, Au2+ and Au3+ ions.

    PubMed

    King, Ashley; Henkel, Torsten; Rost, Detlef; Lyon, Ian C

    2010-01-01

    In recent years, Au-cluster ions have been successfully used for organic analysis in secondary ion mass spectrometry. Cluster ions, such as Au(2)(+) and Au(3)(+), can produce secondary ion yield enhancements of up to a factor of 300 for high mass organic molecules with minimal sample damage. In this study, the potential for using Au(+), Au(2)(+) and Au(3)(+) primary ions for the analysis of inorganic samples is investigated by analyzing a range of silicate glass standards. Practical secondary ion yields for both Au(2)(+) and Au(3)(+) ions are enhanced relative to those for Au(+), consistent with their increased sputter rates. No elevation in ionization efficiency was found for the cluster primary ions. Relative sensitivity factors for major and trace elements in the standards showed no improvement in quantification with Au(2)(+) and Au(3)(+) ions over the use of Au(+) ions. Higher achievable primary ion currents for Au(+) ions than for Au(2)(+) and Au(3)(+) allow for more precise analyses of elemental abundances within inorganic samples, making them the preferred choice, in contrast to the choice of Au(2)(+) and Au(3)(+) for the analysis of organic samples. The use of delayed secondary ion extraction can also boost secondary ion signals, although there is a loss of overall sensitivity.

  20. DFT investigation on structure, electronic and magnetic properties of Crn (n=2-8) clusters

    NASA Astrophysics Data System (ADS)

    Shah, Esha V.; Kumar, Vipin; Roy, Debesh R.

    2016-05-01

    A density functional investigation on the series of chromium clusters, i.e., Crn (n=2-8) is performed for finding their lowest energy structures and various electronic and magnetic properties. For electronic properties, we have predicted binding energy, HOMO-LUMO (HLG), chemical hardness (η) etc., and also for magnetic behavior, we have predicted the magnetic moments of the lowest energy cluster isomers. A systematic search imposing all possible initial magnetic configurations of the clusters is considered for finding lowest energy structures. All the calculations is carried out using a very popular GGA functional Perdew, Burke and Ernzerhof (PBE), as implemented in the VASP code.

  1. Thermoelectric Properties of Au- Containing Type-I Clathrates Ba8AuxGa16-3xGe30+2x

    SciTech Connect

    Ye, Zuxin; Cho, Jung Young; Tessema, Misle M.; Salvador, James R.; Waldo, Richard A.; Yang, Jihui; Wang, Hsin; Cai, Wei; Kirkham, Melanie J; Yang, Jiong; Zhang, Wenqing

    2014-01-01

    Type I clathrates, with compositions based on Ba8Ga16Ge30, are a class of promising thermoelectric materials due to their intrinsically low thermal conductivity. It has been demonstrated previously that the thermoelectric performance can be improved by transition metal substitution of the framework atoms. In this study, the effects of Au substitution for Ga/Ge on thermal and electrical transport properties of type I clathrate compounds have been investigated. Polycrystalline samples with a large range of Au content have been synthesized using conventional solid state techniques with the actual compositions of resulting materials approximately following Zintl-Klemm rules. The charge carrier type changes from electrons (n) to holes (p) as the Au content increases. The Seebeck coefficient (S) and power factor (S2/ where is the electrical resistivity) were improved by Au substitution and the resulting overall thermoelectric properties were enhanced by Au substitution with a thermoelectric figure of merit ZT ~ 0.63 at temperature T = 740 K for the composition Ba8Au5.47Ge39.96. The results presented herein show that Au-containing type I clathrates are promising p-type thermoelectric materials for high temperature applications.

  2. The MUSIC of galaxy clusters - II. X-ray global properties and scaling relations

    NASA Astrophysics Data System (ADS)

    Biffi, V.; Sembolini, F.; De Petris, M.; Valdarnini, R.; Yepes, G.; Gottlöber, S.

    2014-03-01

    We present the X-ray properties and scaling relations of a large sample of clusters extracted from the Marenostrum MUltidark SImulations of galaxy Clusters (MUSIC) data set. We focus on a sub-sample of 179 clusters at redshift z ˜ 0.11, with 3.2 × 1014 h-1 M⊙ < Mvir < 2 × 1015 h-1 M⊙, complete in mass. We employed the X-ray photon simulator PHOX to obtain synthetic Chandra observations and derive observable-like global properties of the intracluster medium (ICM), as X-ray temperature (TX) and luminosity (LX). TX is found to slightly underestimate the true mass-weighted temperature, although tracing fairly well the cluster total mass. We also study the effects of TX on scaling relations with cluster intrinsic properties: total (M500 and gas Mg,500 mass; integrated Compton parameter (YSZ) of the Sunyaev-Zel'dovich (SZ) thermal effect; YX = Mg,500 TX. We confirm that YX is a very good mass proxy, with a scatter on M500-YX and YSZ-YX lower than 5 per cent. The study of scaling relations among X-ray, intrinsic and SZ properties indicates that simulated MUSIC clusters reasonably resemble the self-similar prediction, especially for correlations involving TX. The observational approach also allows for a more direct comparison with real clusters, from which we find deviations mainly due to the physical description of the ICM, affecting TX and, particularly, LX.

  3. Spectral properties of the one-dimensional Hubbard model: cluster dynamical mean-field approaches

    NASA Astrophysics Data System (ADS)

    Go, Ara; Jeon, Gun Sang

    2011-03-01

    We investigate static and dynamic properties of the one-dimensional Hubbard model using cluster extensions of the dynamical mean-field theory. It is shown that the two different extensions, the cellular dynamical mean-field theory and the dynamic cluster approximation, yield the ground-state properties which are qualitatively in good agreement with each other. We compare the results with the Bethe ansatz results to check the accuracy of the calculation with finite sizes of clusters. We also analyze the spectral properties of the model with the focus on the spin-charge separation and discuss the dependency on the cluster size in the two approaches. This research was supported by Basic Science Research Program through the National Research Foundation of Korea(NRF) funded by the Ministry of Education, Science and Technology(2010-0010937).

  4. Two-dimensional systems with competing interactions: dynamic properties of single particles and of clusters

    NASA Astrophysics Data System (ADS)

    Schwanzer, Dieter F.; Coslovich, Daniele; Kahl, Gerhard

    2016-10-01

    Systems with short-range attractive and long-range repulsive interactions are able to form mesophases at sufficiently low temperatures. In two dimensions, such mesophases emerge as clusters, stripes or bubbles. Using extensive Monte Carlo simulations we investigate the static and the dynamic properties of such a cluster-forming system over a broad temperature range and for different densities. Via the static properties we analyse how ordering into close packed configurations sets in both at the level of the particles as well as at the level of the clusters. The dynamic properties provide information on how, at low temperature, the motion of individual particles is influenced by the dynamic slowing down of the clusters. Finally, we discuss the different diffusion mechanisms at play at low and intermediate densities.

  5. Two-dimensional systems with competing interactions: dynamic properties of single particles and of clusters.

    PubMed

    Schwanzer, Dieter F; Coslovich, Daniele; Kahl, Gerhard

    2016-10-19

    Systems with short-range attractive and long-range repulsive interactions are able to form mesophases at sufficiently low temperatures. In two dimensions, such mesophases emerge as clusters, stripes or bubbles. Using extensive Monte Carlo simulations we investigate the static and the dynamic properties of such a cluster-forming system over a broad temperature range and for different densities. Via the static properties we analyse how ordering into close packed configurations sets in both at the level of the particles as well as at the level of the clusters. The dynamic properties provide information on how, at low temperature, the motion of individual particles is influenced by the dynamic slowing down of the clusters. Finally, we discuss the different diffusion mechanisms at play at low and intermediate densities. PMID:27546155

  6. The Properties of Globular Cluster ESO452-SC11

    NASA Astrophysics Data System (ADS)

    Cornish, A. S. M.; Phelps, R. L.; Briley, M. M.; Friel, E. D.

    2005-12-01

    The globular cluster ESO452-SC11 has been observed using Johnson V and Cousin I filters and PSF photometry has been performed. The resulting color-magnitude diagrams were compared to theoretical isochrones to derive the cluster's age, overall chemical composition, and distance modulus. These isochrone models include those published by Girardi et al., Bergbusch & VandenBerg with BVRI color-Teff relations as described by VandenBerg & Clem, and Demarque et al. (known as the Yale isochrones). From the Yale isochrones, it is estimated that the cluster has an age 9-11 Gyr, a metallicity [Fe/H] between -1.4 and -1.0 dex, and a distance modulus (m-M)V =16.10-16.31 mag resulting in a heliocentric distance of 7.3-7.5 kpc. Using the Bergbusch & VandenBerg models, it is estimated that the cluster has an age of 11-13 Gyr, with an iron-to hydrogen ratio between -1.3 and -0.8 dex, a distance modulus (m-M)V =15.87-16.12 mag, and a heliocentric distance between 7.0-7.2 kpc. The Girardi isochrone models yield a derived age of 13-16 Gyr, metallicity between -1.3 and -0.4 dex, distance modulus (m-M)V =15.59-16.19 mag, and heliocentric distance between 6.6-7.1 kpc. The derived parameters from these models are consistent for metallicity [Fe/H] between -1.3 and -1.0 dex, reddening E(V-I) =0.70 - 0.76, and (m-M)V =16.10 - 16.12 mag. A.C. would like to acknowledge the HACU National Internship program for supporting the data analysis portion of this research.

  7. Production and properties of singly and multiply charged Kr clusters

    SciTech Connect

    Lezius, M.; Scheier, P.; Stamatovic, A.; Mark, T. D.

    1989-09-01

    Kr clusters produced in a supersonic nozzle expansion have been studied by electron impact ionization mass spectrometry. Mass resolved spectra (with /ital n/ up to 180) show two homologous series consisting of Kr/sup +//sub /ital n// and Kr/sup 2+//sub /ital n// ions. The distribution of Kr/sup +//sub /ital n// ions shows distinct magic number effects, the observed abundance anomalies being very similar to the ones observed in Ar and Xe. This confirms the superior stability of closed-shell and -subshell icosahedral structures. Moreover, we have found evidence for the occurrence of Kr/sup 3+//sub /ital n// and Kr/sup 4+//sub /ital n// ions. It was possible to determine appearance sizes of these multiply charged cluster ions (yielding /ital n//sub 2/=69, /ital n//sub 3/=156, and /ital n//sub 4/=264), and to study the electron energy dependence of singly and doubly charged cluster ions (yielding a linear threshold law). These results are discussed in view of various theoretical considerations and previous results where available.

  8. Structural properties and energetics of diffuse 87Rb clusters in three-dimension.

    PubMed

    Debnath, Pankaj Kumar; Chakrabarti, Barnali; Das, Tapan Kumar; Canuto, Sylvio

    2012-07-01

    A correlated two-body basis function is used to describe the three-dimensional bosonic clusters interacting via two-body van der Waals potential. We calculate the ground state and the zero orbital angular momentum excited states for Rb(N) clusters with up to N = 40. We solve the many-particle Schrödinger equation by potential harmonics expansion method, which keeps all possible two-body correlations in the calculation and determines the lowest effective many-body potential. We study energetics and structural properties for such diffuse clusters both at dimer and tuned scattering length. The motivation of the present study is to investigate the possibility of formation of N-body clusters interacting through the van der Waals interaction. We also compare the system with the well studied He, Ne, and Ar clusters. We also calculate correlation properties and observe the generalised Tjon line for large cluster. We test the validity of the shape-independent potential in the calculation of the ground state energy of such diffuse cluster. These are the first such calculations reported for Rb clusters. PMID:22779642

  9. A comprehensive study of the radio properties of brightest cluster galaxies

    NASA Astrophysics Data System (ADS)

    Hogan, M. T.; Edge, A. C.; Hlavacek-Larrondo, J.; Grainge, K. J. B.; Hamer, S. L.; Mahony, E. K.; Russell, H. R.; Fabian, A. C.; McNamara, B. R.; Wilman, R. J.

    2015-10-01

    We examine the radio properties of the brightest cluster galaxies (BCGs) in a large sample of X-ray selected galaxy clusters comprising the Brightest Cluster Sample (BCS), the extended BCS and ROSAT-ESO Flux Limited X-ray cluster catalogues. We have multifrequency radio observations of the BCG using a variety of data from the Australia Telescope Compact Array, Jansky Very Large Array and Very Long Baseline Array telescopes. The radio spectral energy distributions of these objects are decomposed into a component attributed to on-going accretion by the active galactic nuclei (AGN) that we refer to as `the core', and a more diffuse, ageing component we refer to as the `non-core'. These BCGs are matched to previous studies to determine whether they exhibit emission lines (principally Hα), indicative of the presence of a strong cooling cluster core. We consider how the radio properties of the BCGs vary with cluster environmental factors. Line emitting BCGs are shown to generally host more powerful radio sources, exhibiting the presence of a strong, distinguishable core component in about 60 per cent of cases. This core component more strongly correlates with the BCG's [O III] 5007 Å line emission. For BCGs in line emitting clusters, the X-ray cavity power correlates with both the extended and core radio emission, suggestive of steady fuelling of the AGN over bubble-rise time-scales in these clusters.

  10. Facile assembly of tetragonal Pt clusters on graphene oxide for enhanced nonlinear optical properties

    NASA Astrophysics Data System (ADS)

    Zheng, Chan; Li, Yubing; Huang, Li; Li, Wei; Chen, Wenzhe

    2015-11-01

    A facile method to assemble tetragonal Pt clusters on the surface of graphene oxide (Pt-cluster/GO) using anatase TiO2 as a template is proposed. The morphology and structure of Pt-cluster/GO were investigated, revealing that tetragonal Pt clusters with a diameter of 20-50 nm composed of 2-3 nm Pt nanoparticles (NPs) were homogenously decorated on the surface of GO. The nonlinear optical properties were characterized by the open-aperture Z-scan technique in the nanosecond regime using a laser with wavelength of 532 nm. The as-prepared Pt-cluster/GO hybrid was found to show strong optical limiting (OL) effects for nanosecond laser pulses at 532 nm, and the OL performance is superior to that of carbon nanotubes, a benchmark optical limiter. Furthermore, the Z-scan results showed that the OL performance of the Pt-cluster/GO hybrid is superior to that of GO and the Pt-NP/GO hybrid. The OL behavior of the metal/GO composite nanostructure can be effectively tailored by altering the aggregation means of metal NPs. Scattering measurements suggested that nonlinear scattering (NLS) played an important role in the observed OL behavior in the Pt-cluster/GO hybrid. The OL properties of the Pt-cluster/GO hybrid are attributed to the reverse saturable absorption in the GO sheet and NLS in the metal NPs.

  11. Structure and electronic behavior of 26-atom Cu-Ag and Cu-Au nanoalloys

    NASA Astrophysics Data System (ADS)

    Guzmán-Ramírez, Gregorio; Robles, Juvencio; Aguilera-Granja, Faustino

    2016-09-01

    We hereby present a density functional theory (DFT) study of the structural, energetic, and electronic properties of the binary clusters Cu n X26- n (with X = Ag and Au). Our electronic calculations were performed with the DFT package GAUSSIAN 09, and we chose the BPW91 exchange correlation functional in combination with an effective core potential LANL2DZ basis set as our level of theory. We find that in the case of these clusters and in a completely different way - as compared to the bulk chemical order observed in both alloys CuAg (segregation) and CuAu (ordering) -, for small n both Ag and Au clusters exhibit a similar chemical order, finding the Cu atoms in the center of the cluster with the tendency to form core shell structures. On the other hand, for large n values the Ag and Au atoms tend to occupy surface positions forming separated surface islands that keep the two metal atoms separated as long as the concentration allows it. Concerning the structural properties, a clear increase in the interatomic distance of the Ag-Ag and Au-Au surface pairs is observed, particularly in the equiatomic region. In conclusion, both nanoalloys CuAg and CuAu behave quite similarly in contrast to their respective bulk cases.

  12. Effects of dynamical evolution on the internal kinematical properties of star clusters

    NASA Astrophysics Data System (ADS)

    Tiongco, Maria; Vesperini, Enrico; Varri, Anna Lisa

    2016-05-01

    The observational characterization of the internal kinematics of Galactic globular clusters will soon reach an unprecedented level of richness, thanks to the synergy between the astrometric data provided by Gaia and HST, and a number of ESO/VLT spectroscopic programs. Such a wealth of information on the three-dimensional velocity space of star clusters, offers the unique opportunity to address a number of open questions on the phase space evolution of collisional stellar systems.Driven by these motivations, I will present some highlighted results of a large survey of N-body simulations aimed at exploring the long-term dynamical evolution of the kinematical properties of tidally limited star clusters. First, I will discuss of the evolution of the anisotropy in velocity space, with particular attention to the dependence on the cluster initial structural properties and dynamical history. I will then focus on the implications of cluster dynamical evolution and loss of stars on its internal rotation. Such an enriched picture of the kinematical properties of star clusters offers a solid bedrock for addressing a range of exciting new questions related to the dynamics of multiple stellar populations in globular clusters. In this context, I will illustrate some results on the internal rotational velocity profiles and the evolution of the differences in the rotation of different stellar populations.

  13. Cu2O and Au/Cu2O Particles: Surface Properties and Applications in Glucose Sensing

    PubMed Central

    Won, Yu-Ho; Stanciu, Lia A.

    2012-01-01

    In this work we investigated the surface and facet-dependent catalytic properties of metal oxide particles as well as noble metal/metal oxide heterogeneous structures, with cuprous oxide (Cu2O) and Au/Cu2O being selected as model systems. As an example of application, we explored the potential of these materials in developing electrocatalytic devices. Cu2O particles were synthesized in various shapes, then used for testing their morphology-dependent electrochemical properties applied to the detection of glucose. While we did not attempt to obtain the best detection limit reported to date, the octahedral and hexapod Cu2O particles showed reasonable detection limits of 0.51 and 0.60 mM, respectively, which are physiologically relevant concentrations. However, detection limit seems to be less affected by particle shapes than sensitivity. Heterogeneous systems where Au NPs were deposited on the surface of Cu2O particles were also tested with similar results in terms of the effect of surface orientation. PMID:23201983

  14. First principles study of structural, electronic, elastic and thermal properties of YX (X = Cd, In, Au, Hg and Tl) intermetallics

    NASA Astrophysics Data System (ADS)

    Chouhan, Sunil Singh; Pagare, Gitanjali; Rajagopalan, M.; Sanyal, S. P.

    2012-08-01

    The structural, electronic, elastic and thermal properties of YX (X = Cd, In, Au, Hg and Tl) intermetallic compounds crystallizing in B2-type structure have been studied using first principles density functional theory within generalized gradient approximation (GGA) for the exchange correlation potential. Amongst all the YX compounds, YIn is stable in distorted tetragonal (P4/mmm) CuAu-type structure at ambient pressure with very small energy difference of 0.00681 Ry. but it undergoes to CsCl-type (B2 phase) structure at 23.3 GPa. Rest of the compounds are stable in B2 structure at ambient condition. The values of elastic moduli as a function of pressure are also reported. The ductility of these compounds has been analyzed using the Pugh rule. Our calculated results indicate that YTl is the most ductile amongst all the B2-YX compounds. YAu is the hardest and less compressible compound due to the largest bulk modulus. The elastic properties such as Young's modulus (E), Poisson's ratio (σ) and anisotropic ratio (A) are also predicted. The anisotropic factor is found to be unity for YHg which shows that this compound is isotropic.

  15. Study of Optical Properties on Fractal Aggregation Using the GMM Method by Different Cluster Parameters

    NASA Astrophysics Data System (ADS)

    Chang, Kuo-En; Lin, Tang-Huang; Lien, Wei-Hung

    2015-04-01

    Anthropogenic pollutants or smoke from biomass burning contribute significantly to global particle aggregation emissions, yet their aggregate formation and resulting ensemble optical properties are poorly understood and parameterized in climate models. Particle aggregation refers to formation of clusters in a colloidal suspension. In clustering algorithms, many parameters, such as fractal dimension, number of monomers, radius of monomer, and refractive index real part and image part, will alter the geometries and characteristics of the fractal aggregation and change ensemble optical properties further. The cluster-cluster aggregation algorithm (CCA) is used to specify the geometries of soot and haze particles. In addition, the Generalized Multi-particle Mie (GMM) method is utilized to compute the Mie solution from a single particle to the multi particle case. This computer code for the calculation of the scattering by an aggregate of spheres in a fixed orientation and the experimental data have been made publicly available. This study for the model inputs of optical determination of the monomer radius, the number of monomers per cluster, and the fractal dimension is presented. The main aim in this study is to analyze and contrast several parameters of cluster aggregation aforementioned which demonstrate significant differences of optical properties using the GMM method finally. Keywords: optical properties, fractal aggregation, GMM, CCA

  16. Structure and properties of bimetallic titanium and vanadium oxide clusters.

    PubMed

    Helmich, Benjamin; Sierka, Marek; Döbler, Jens; Sauer, Joachim

    2014-05-14

    By employing a genetic algorithm together with density functional theory (B3LYP), we investigate the most stable minimum structures of several bimetallic titanium and vanadium oxide clusters that contain four metal atoms. The following compositions are studied: VnTin-4O10(-) (n = 1-4), (TiO2)VOn(-) (n = 1-4), and (TiO2)VOn(+) (n = 1-3). Apart from (TiO2)3VO(-), vanadium oxo groups are always part of the most stable minimum structures when vanadium is present. Anti-ferromagnetic coupling lowers the energy substantially if spin centers are located at neighbored metal atoms rather than at distant oxygen radical sites. Vanadium-rich or oxygen-poor compositions prefer symmetric adamantane-like cage structures, some of which have already been proposed in a previous study. In contrast, vanadium-poor and oxygen-rich compositions show versatile structural motifs that cannot be intuitively derived from the symmetric cage motif. Particularly, for Ti4O10(-) there are several non-symmetric and distorted cages that have an up to 68 kJ mol(-1) lower energy than the symmetric adamantane-like cage structure. Nevertheless, for the adamantane-like cage the simulated infra-red spectrum (within the harmonic approximation) agrees best with the experimental vibrational spectrum. The oxidative power of the (TiO2)3VO3(-) and (TiO2)3VO2(+) clusters as measured by the energy of removing 1/2 O2 (297 and 227 kJ mol(-1), respectively) is less than that of the pure vanadium oxide clusters (V2O5)VO3(-) and (V2O5)VO2(+) (283 and 165 kJ mol(-1), respectively).

  17. Optical properties of random alloys: application to CuAu and NiPt

    NASA Astrophysics Data System (ADS)

    Krishna Saha, Kamal; Mookerjee, Abhijit

    2005-07-01

    In an earlier paper we presented a formulation for the calculation of the configuration-averaged optical conductivity in random alloys. Our formulation is based on the augmented-space theorem introduced by one of us (Mookerjee 1973 J. Phys. C: Solid State Phys. 6 1340). In this communication we shall combine the augmented space methodology with the tight-binding linear muffin-tin orbital technique (TB-LMTO) to study the optical conductivities of two alloys, CuAu and NiPt.

  18. Two-photon photodynamic properties of TBO-AuNR-in-shell nanoparticles (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Wu, Cheng-Han; Yeh, Chen-Sheng; Cheng, Fong-Yu; Tsai, Zen-Uong; Liu, Tzu-Ming

    2016-03-01

    Photodynamic therapy (PDT) is a light-activated chemotherapeutic treatment that utilizes singlet oxygen and reactive oxygen species induced oxidative reactions to react with surrounding biological substrates, which either kills or irreversibly damages malignant cells. We used multiphoton nonlinear optical microscopy to observe the photo-dynamic effects of TBO-AuNR-in-shell NPs. Excited by femtosecond Cr:forsterite laser operating at 1230nm, singlet oxygen were generated through a plasmon-enhanced two-photon nonlinear optical process. For cells took up NPs, this photodynamic effect can kill the cell. From nonlinear optical microscopy images, we found they shrunk after 3 minutes of illumination.

  19. Optical and electronic properties of graphene nanoribbons upon adsorption of ligand-protected aluminum clusters.

    PubMed

    Gomes da Rocha, Claudia; Clayborne, P Andre; Koskinen, Pekka; Häkkinen, Hannu

    2014-02-28

    We have carried out first-principles calculations to investigate how the electronic and optical features of graphene nanoribbons are affected by the presence of atomic clusters. Aluminum clusters of different sizes and stabilized by organic ligands were deposited on graphene nanoribbons from which the energetic features of the adsorption plus electronic structure were treated within density-functional theory. Our results point out that, depending on their size and structure shape, the clusters perturb distinctively the electronic properties of the ribbons. We suggest that such selective response can be measured through optical means revealing that graphene nanoribbons can work as an efficient characterization medium of atomic clusters. In addition, we demonstrate that atomic clusters can fine-tune the electronic and spin-polarized states of graphene ribbons from which novel spin-filter devices could be designed. PMID:24413380

  20. Chirality in thiolate-protected gold clusters.

    PubMed

    Knoppe, Stefan; Bürgi, Thomas

    2014-04-15

    Over recent years, research on thiolate-protected gold clusters Au(m)(SR)n has gained significant interest. Milestones were the successful determination of a series of crystal structures (Au102(SR)44, Au25(SR)18, Au38(SR)24, Au36(SR)24, and Au28(SR)20). For Au102(SR)44, Au38(SR)24, and Au28(SR)20, intrinsic chirality was found. Strong Cotton effects (circular dichroism, CD) of gold clusters protected by chiral ligands have been reported a long time ago, indicating the transfer of chiral information from the ligand into the cluster core. Our lab has done extensive studies on chiral thiolate-protected gold clusters, including those protected with chiral ligands. We demonstrated that vibrational circular dichroism can serve as a useful tool for the determination of conformation of the ligand on the surface of the cluster. The first reports on crystal structures of Au102(SR)44 and Au38(SR)24 revealed the intrinsic chirality of these clusters. Their chirality mainly arises from the arrangement of the ligands on the surface of the cluster cores. As achiral ligands are used to stabilize the clusters, racemic mixtures are obtained. However, the separation of the enantiomers by HPLC was demonstrated which enabled the measurement of their CD spectra. Thermally induced inversion allows determination of the activation parameters for their racemization. The inversion demonstrates that the gold-thiolate interface is anything but fixed; in contrast, it is rather flexible. This result is of fundamental interest and needs to be considered in future applications. A second line of our research is the selective introduction of chiral, bidentate ligands into the ligand layer of intrinsically chiral gold clusters. The ligand exchange reaction is highly diastereoselective. The bidentate ligand connects two of the protecting units on the cluster surface and thus effectively stabilizes the cluster against thermally induced inversion. A minor (but significant) influence of chiral ligands to

  1. Nanomanufacturing of titania interfaces with controlled structural and functional properties by supersonic cluster beam deposition

    NASA Astrophysics Data System (ADS)

    Podestà, Alessandro; Borghi, Francesca; Indrieri, Marco; Bovio, Simone; Piazzoni, Claudio; Milani, Paolo

    2015-12-01

    Great emphasis is placed on the development of integrated approaches for the synthesis and the characterization of ad hoc nanostructured platforms, to be used as templates with controlled morphology and chemical properties for the investigation of specific phenomena of great relevance in interdisciplinary fields such as biotechnology, medicine, and advanced materials. Here, we discuss the crucial role and the advantages of thin film deposition strategies based on cluster-assembling from supersonic cluster beams. We select cluster-assembled nanostructured titania (ns-TiO2) as a case study to demonstrate that accurate control over morphological parameters can be routinely achieved, and consequently, over several relevant interfacial properties and phenomena, like surface charging in a liquid electrolyte, and proteins and nanoparticles adsorption. In particular, we show that the very good control of nanoscale morphology is obtained by taking advantage of simple scaling laws governing the ballistic deposition regime of low-energy, mass-dispersed clusters with reduced surface mobility.

  2. Nanomanufacturing of titania interfaces with controlled structural and functional properties by supersonic cluster beam deposition

    SciTech Connect

    Podestà, Alessandro E-mail: pmilani@mi.infn.it; Borghi, Francesca; Indrieri, Marco; Bovio, Simone; Piazzoni, Claudio; Milani, Paolo E-mail: pmilani@mi.infn.it

    2015-12-21

    Great emphasis is placed on the development of integrated approaches for the synthesis and the characterization of ad hoc nanostructured platforms, to be used as templates with controlled morphology and chemical properties for the investigation of specific phenomena of great relevance in interdisciplinary fields such as biotechnology, medicine, and advanced materials. Here, we discuss the crucial role and the advantages of thin film deposition strategies based on cluster-assembling from supersonic cluster beams. We select cluster-assembled nanostructured titania (ns-TiO{sub 2}) as a case study to demonstrate that accurate control over morphological parameters can be routinely achieved, and consequently, over several relevant interfacial properties and phenomena, like surface charging in a liquid electrolyte, and proteins and nanoparticles adsorption. In particular, we show that the very good control of nanoscale morphology is obtained by taking advantage of simple scaling laws governing the ballistic deposition regime of low-energy, mass-dispersed clusters with reduced surface mobility.

  3. Facet-dependent optical properties of polyhedral Au-Cu₂O core-shell nanocrystals.

    PubMed

    Yang, Yu-Chen; Wang, Hsiang-Ju; Whang, Jennifer; Huang, Jer-Shing; Lyu, Lian-Ming; Lin, Po-Heng; Gwo, Shangjr; Huang, Michael H

    2014-04-21

    We fabricated Au-Cu₂O core-shell octahedra, cuboctahedra, and nanocubes having sizes of 90-220 nm using 50 nm octahedral cores. The smaller particle sizes minimize the strong light scattering features from the Cu₂O shells and enable the surface plasmon resonance (SPR) absorption band of the gold cores to be clearly identified. Beyond a lower shell thickness limit, the SPR band positions of the gold cores are independent of the shell thickness, but are strongly dependent on the exposed particle surfaces. The plasmonic band red-shifts from Au-Cu₂O octahedra to cuboctahedra and nanocubes, and differs by as much as 26 nm between the octahedra and the nanocubes. The same facet-dependent optical effects were observed using larger octahedral gold cores and cubic gold cores. In contrast, simulation spectra show progressively red-shifted SPR band positions with increasing shell thickness. The Cu₂O shells are also found to exhibit facet-dependent optical behavior. These nanocrystals can respond to changes in the solvent environment such as solvents with different refractive indices, indicating that the plasmonic field of the gold cores can extend beyond the particle surfaces despite the presence of thick shells. Plane-selective spectral responses to low concentrations of surfactants were also recorded. PMID:24622737

  4. Physico-chemical and antimicrobial properties of co-sputtered Ag Au/PTFE nanocomposite coatings

    NASA Astrophysics Data System (ADS)

    Zaporojtchenko, V.; Podschun, R.; Schürmann, U.; Kulkarni, A.; Faupel, F.

    2006-10-01

    In this work, we used co-sputtering of noble metals together with polytetrafluorethylene (PTFE) as a method for producing antibacterial metal/polymer nanocomposite coatings, where the precious metals are only incorporated in a thin surface layer. Moreover, they are finely dispersed as nanoparticles, thus saving additional material and providing a very large effective surface for metal ion release. Nanocomposite films with thickness between 100 and 300 nm were prepared with a wide range of metal filling between 10 and 40%. The antimicrobial effect of the nanocomposite coatings was evaluated by means of two different assays. The bactericidal activity due to silver release from the surface was determined by a modification of conventional disc diffusion methods. Inhibition of bacterial growth on the coated surface was investigated through a modified proliferation assay. Staphylococcus aureus and S. epidermidis were used as test bacteria, as these species commonly cause infections associated with medical polymer devices. The antibacterial efficiency of the coatings against different bacteria was demonstrated at extremely small noble metal consumption: Au: ~1 mg m-2 and Ag: ~0.1 g m-2. The maximum ability for having an antibacterial effect was shown by the Ag-Au/PTFE nanocomposite, followed by the Ag/PTFE nanocomposite.

  5. Preparation and Gas Sensing Properties of In2O3/Au Nanorods for Detection of Volatile Organic Compounds in Exhaled Breath.

    PubMed

    Xing, Ruiqing; Xu, Lin; Song, Jian; Zhou, Chunyang; Li, Qingling; Liu, Dali; Wei Song, Hong

    2015-01-01

    A series of In2O3/Au nanorods (NRs) were fabricated and characterized by scanning electron microscope (SEM), transmission electron microscope (TEM), X-ray diffractometer (XRD) and X-ray photoelectron spectroscopy (XPS). The length to diameter ratios of In2O3/Au NRs was periodically modulated in the range of 2.9-4.5 through controlling the initial content of indium salt and reaction time. Their gas sensing properties to volatile organic compounds (VOCs) were carefully studied and then applied in exhaled breath detection. The results demonstrate that In2O3/Au NRs gas sensor can effectively detect acetone at 250 °C and ethanol at 400 °C. The corresponding actual detection limit is as low as 0.1 ppm to acetone and 0.05 ppm to ethanol, respectively. Moreover, by using humidity compensation method, In2O3/Au NRs gas sensor can clearly distinguish the acetone and ethanol biomarkers in human breath. The main reason of the enhanced gas sensing properties was attributed to the "spillover effects" between Au and In2O3 NRs. The excellent sensing performance indicates that In2O3/Au NRs is a promising functional material to actual application in monitoring and detecting diabetes and safe driving area in a noninvasive and more accurate way. PMID:26030482

  6. Plasmon-enhanced optical properties of Au/TiO2 core-shell nanowires studied by finite difference time domain calculation

    NASA Astrophysics Data System (ADS)

    Lee, Jubok; Lee, Sun-Hee; Kim, Min Su; Shin, Hyungjung; Kim, Jeongyong

    2014-09-01

    We performed Finite Difference Time Domain (FDTD) calculation to investigate the enhancement of optical properties such as light scattering and absorption of Au-hybridized TiO2 core-shell structures which can lead to the improvement of photocatalytic and solar cell performance. The results showed that by hybridization of Au as core and TiO2 as shell provides the significant enhancement of light scattering and absorption. Furthermore, the tuning of scattering resonance wavelength may be achieved by varying the diameter of Au core. Our result suggests that hybridization Au and TiO2, with proper introduction of interband states in TiO2, can increase and color-tune the photocatalytic efficiency and solar cell performance of TiO2 nanostructures.

  7. Syntheses and structural analyses of variable-stoichiometric Au-Pt-Ni carbonyl/phosphine clusters, Pt3(Pt(1-x)Ni(x))(AuPPh3)2(mu2-CO)4(CO)(PPh3)3 and Pt2(Pt(2-y)Ni(y))(AuPPh3)2(mu2-CO)4(CO)2(PPh3)2, with ligation-induced site-specific Pt/Ni substitutional disorder within butterfly-based Pt3(Pt(1-x)Ni(x))Au2 and Pt2(Pt(2-y)Ni(y))Au2 core-geometries.

    PubMed

    de Silva, Namal; Nichiporuk, Rita V; Dahl, Lawrence F

    2006-05-21

    In ongoing attempts of directed synthesis of high-nuclearity Au-Pt carbonyl/phosphine clusters with [Ni6(CO)12]2- used as reducing agent and CO source, we have isolated and characterized two new closely related variable-stoichiometric trimetallic clusters, Pt3(Pt(1-x)Ni(x))(AuPPh3)2(mu2-CO)4(CO)(PPh3)3 (1) and Pt2(Pt(2-y)Ni(y))(AuPPh3)2(mu2-CO)4(CO)2(PPh3)2 (2). Their M4Au2 cores may be envisioned as substitutional disordered butterfly-based M4Au2 frameworks (M = Pt/Ni) formed by connections of the two basal M(B) atoms with both (Au-Au)-linked Au(PPh3) moieties. Based upon low-temperature CCD X-ray diffraction studies of eight crystals obtained from different samples, ligation-induced site-specific Pt/Ni substitutional disorder (involving formal insertion of Ni in place of Pt) in a given crystal was found to occur only at the one OC-attached basal M(B) site in 1 or at both OC-attached basal M(B) sites in 2 corresponding to a crystal composite of the Pt3(Pt(1-x)Ni(x))Au2 core in 1 or of the Pt2(Pt(2-y)Ni(y))Au2 core in 2; the Ph3P-attached M(B) site (M(B) = Pt) in 1 and two wingtip M(w) sites (M(w) = Pt) in 1 and 2 were not substitutionally disordered. The resulting variable stoichiometry of the M4Au2 core in 1 may be viewed as a crystal composite of two superimposed individual stereoisomers, Pt4(AuPPh3)2(mu2-CO)4(CO)(PPh3)3 (1a) and Pt3Ni(AuPPh3)2(mu2-CO)4(CO)(PPh3)3 (1b), in the averaged unit cell of a given crystal. Likewise, 2 represents the crystal-averaged composite of three individual stereoisomers, Pt4(AuPPh3)2(mu2-CO)4(CO)2(PPh3)2 (2a), Pt3Ni(AuPPh3)2(mu2-CO)4(CO)2(PPh3)2 (2b), and Pt2Ni2(AuPPh3)2(mu2-CO)4(CO)2(PPh3)2 (2c). Formal Ni substitution for Pt at only the basal M(B) site(s) in the four crystal composites each of 1 and 2 was found to vary widely from 17% to 79% Ni in 1 and from 21% to 95% Ni in 2. Nevertheless, reasonably close Pt/Ni occupancy factors were found within each of the four pairs of composite crystals selected from samples obtained from

  8. Metal cluster structures and properties from Born-Oppenheimer molecular dynamics

    SciTech Connect

    Calaminici, Patrizia Köster, Andreas M. Vásquez-Pérez, José Manuel Martínez, Gabriel Ulises Gamboa

    2015-01-22

    Density functional theory (DFT) Born-Oppenheimer molecular dynamics (BOMD) simulations of metal clusters are presented. The calculations have been performed with the deMon2k [1] code employing all-electron basis sets and local and non-local functionals. The capability to perform reasonable long (∼ 100 ps) first-principle BOMD simulations in order to explore potential energy landscape of metallic clusters will be presented [2,3]. The evolution of the cluster structures and properties, such as polarizability and heat capacity, with temperature is discussed.

  9. Star Cluster Properties in Two LEGUS Galaxies Computed with Stochastic Stellar Population Synthesis Models

    NASA Astrophysics Data System (ADS)

    Krumholz, Mark R.; Adamo, Angela; Fumagalli, Michele; Wofford, Aida; Calzetti, Daniela; Lee, Janice C.; Whitmore, Bradley C.; Bright, Stacey N.; Grasha, Kathryn; Gouliermis, Dimitrios A.; Kim, Hwihyun; Nair, Preethi; Ryon, Jenna E.; Smith, Linda J.; Thilker, David; Ubeda, Leonardo; Zackrisson, Erik

    2015-10-01

    We investigate a novel Bayesian analysis method, based on the Stochastically Lighting Up Galaxies (slug) code, to derive the masses, ages, and extinctions of star clusters from integrated light photometry. Unlike many analysis methods, slug correctly accounts for incomplete initial mass function (IMF) sampling, and returns full posterior probability distributions rather than simply probability maxima. We apply our technique to 621 visually confirmed clusters in two nearby galaxies, NGC 628 and NGC 7793, that are part of the Legacy Extragalactic UV Survey (LEGUS). LEGUS provides Hubble Space Telescope photometry in the NUV, U, B, V, and I bands. We analyze the sensitivity of the derived cluster properties to choices of prior probability distribution, evolutionary tracks, IMF, metallicity, treatment of nebular emission, and extinction curve. We find that slug's results for individual clusters are insensitive to most of these choices, but that the posterior probability distributions we derive are often quite broad, and sometimes multi-peaked and quite sensitive to the choice of priors. In contrast, the properties of the cluster population as a whole are relatively robust against all of these choices. We also compare our results from slug to those derived with a conventional non-stochastic fitting code, Yggdrasil. We show that slug's stochastic models are generally a better fit to the observations than the deterministic ones used by Yggdrasil. However, the overall properties of the cluster populations recovered by both codes are qualitatively similar.

  10. STAR CLUSTER PROPERTIES IN TWO LEGUS GALAXIES COMPUTED WITH STOCHASTIC STELLAR POPULATION SYNTHESIS MODELS

    SciTech Connect

    Krumholz, Mark R.; Adamo, Angela; Fumagalli, Michele; Wofford, Aida; Calzetti, Daniela; Grasha, Kathryn; Lee, Janice C.; Whitmore, Bradley C.; Bright, Stacey N.; Ubeda, Leonardo; Gouliermis, Dimitrios A.; Kim, Hwihyun; Nair, Preethi; Ryon, Jenna E.; Smith, Linda J.; Zackrisson, Erik E-mail: adamo@astro.su.se

    2015-10-20

    We investigate a novel Bayesian analysis method, based on the Stochastically Lighting Up Galaxies (slug) code, to derive the masses, ages, and extinctions of star clusters from integrated light photometry. Unlike many analysis methods, slug correctly accounts for incomplete initial mass function (IMF) sampling, and returns full posterior probability distributions rather than simply probability maxima. We apply our technique to 621 visually confirmed clusters in two nearby galaxies, NGC 628 and NGC 7793, that are part of the Legacy Extragalactic UV Survey (LEGUS). LEGUS provides Hubble Space Telescope photometry in the NUV, U, B, V, and I bands. We analyze the sensitivity of the derived cluster properties to choices of prior probability distribution, evolutionary tracks, IMF, metallicity, treatment of nebular emission, and extinction curve. We find that slug's results for individual clusters are insensitive to most of these choices, but that the posterior probability distributions we derive are often quite broad, and sometimes multi-peaked and quite sensitive to the choice of priors. In contrast, the properties of the cluster population as a whole are relatively robust against all of these choices. We also compare our results from slug to those derived with a conventional non-stochastic fitting code, Yggdrasil. We show that slug's stochastic models are generally a better fit to the observations than the deterministic ones used by Yggdrasil. However, the overall properties of the cluster populations recovered by both codes are qualitatively similar.

  11. The Spatial Structure of Young Stellar Clusters. III. Physical Properties and Evolutionary States

    NASA Astrophysics Data System (ADS)

    Kuhn, Michael A.; Feigelson, Eric D.; Getman, Konstantin V.; Sills, Alison; Bate, Matthew R.; Borissova, Jordanka

    2015-10-01

    We analyze the physical properties of stellar clusters that are detected in massive star-forming regions in the MYStIX project—a comparative, multiwavelength study of young stellar clusters within 3.6 kpc that contain at least one O-type star. Tabulated properties of subclusters in these regions include physical sizes and shapes, intrinsic numbers of stars, absorptions by the molecular clouds, and median subcluster ages. Physical signs of dynamical evolution are present in the relations of these properties, including statistically significant correlations between subcluster size, central density, and age, which are likely the result of cluster expansion after gas removal. We argue that many of the subclusters identified in Paper I are gravitationally bound because their radii are significantly less than what would be expected from freely expanding clumps of stars with a typical initial stellar velocity dispersion of ˜3 km s-1 for star-forming regions. We explore a model for cluster formation in which structurally simpler clusters are built up hierarchically through the mergers of subclusters—subcluster mergers are indicated by an inverse relation between the numbers of stars in a subcluster and their central densities (also seen as a density versus radius relation that is less steep than would be expected from pure expansion). We discuss implications of these effects for the dynamical relaxation of young stellar clusters.

  12. THE SPATIAL STRUCTURE OF YOUNG STELLAR CLUSTERS. III. PHYSICAL PROPERTIES AND EVOLUTIONARY STATES

    SciTech Connect

    Kuhn, Michael A.; Feigelson, Eric D.; Getman, Konstantin V.; Sills, Alison; Bate, Matthew R.; Borissova, Jordanka

    2015-10-20

    We analyze the physical properties of stellar clusters that are detected in massive star-forming regions in the MYStIX project—a comparative, multiwavelength study of young stellar clusters within 3.6 kpc that contain at least one O-type star. Tabulated properties of subclusters in these regions include physical sizes and shapes, intrinsic numbers of stars, absorptions by the molecular clouds, and median subcluster ages. Physical signs of dynamical evolution are present in the relations of these properties, including statistically significant correlations between subcluster size, central density, and age, which are likely the result of cluster expansion after gas removal. We argue that many of the subclusters identified in Paper I are gravitationally bound because their radii are significantly less than what would be expected from freely expanding clumps of stars with a typical initial stellar velocity dispersion of ∼3 km s{sup −1} for star-forming regions. We explore a model for cluster formation in which structurally simpler clusters are built up hierarchically through the mergers of subclusters—subcluster mergers are indicated by an inverse relation between the numbers of stars in a subcluster and their central densities (also seen as a density versus radius relation that is less steep than would be expected from pure expansion). We discuss implications of these effects for the dynamical relaxation of young stellar clusters.

  13. Decoding the pair correlations and properties of equilibrium microscopic cluster phases

    NASA Astrophysics Data System (ADS)

    Bollinger, Jonathan; Jadrich, Ryan; Truskett, Thomas

    Due to competing interactions acting between particles, dispersed colloidal suspensions can reversibly transition to phases comprising aggregate clusters. Cluster phases have been reported for both 'model' colloidal particles and complex monomers (e.g., proteins); however, many questions remain regarding how to detect and characterize cluster phases given only pair structural correlations (the information most accessible across diverse systems) and how to relate clustering susceptibility and behavior to underlying monomer-monomer interactions. Using molecular simulations and liquid-state theory across a wide survey of conditions, we decode the widely-observed intermediate range order pre-peak in the structure factor by: (1) validating a physically-intuitive rule for detecting clustering based on the pre-peak thermal correlation length; and (2) relating pre-peak position to cluster size and bulk monomer density. We further demonstrate how clustering transitions and resultant properties relate to monomer interactions along coordinates tunable in experiments. These trends are suitable for comparing against clustering systems that can be directly visualized (via, e.g., confocal microscopy), which should aid in assessing the realism of commonly-adopted monomer interaction potentials.

  14. Redshift and Optical Properties for S Statistically Complete Sample of Poor Galaxy Clusters

    NASA Astrophysics Data System (ADS)

    Ledlow, Michael J.; Loken, Chris; Burns, Jack O.; Hill, John M.; White, Richard A.

    1996-08-01

    From the poor cluster catalog of White et al. (1996), we define a sample of 71 optically-selected poor galaxy clusters. The surface-density enhancement we require for our clusters falls between that of the loose associations of Turner & Gott [AJ, 91,204(1976)] and the Hickson compact groups [Hickson, ApJ, 255, 382(1982)]. We review the selection biases and determine the statistical completeness of the sample. For this sample, we report new velocity measurements made with the ARC 3.5-m Dual-Imaging spectrograph and the 2.3-m Steward Observatory MX fiber spectrograph. Combining our own measurements with those from the literature, we examine the velocity distributions, velocity dispersions, and ID velocity substructure for our poor cluster sample, and compare our results to other poor cluster samples. We find that approximately half of the sample may have significant ID velocity substructure. The optical morphology, large-scale environment, and velocity field of many of these clusters are indicative of young, dynamically evolving systems. In future papers, we will use this sample to derive the poor cluster x-ray luminosity function and gas mass function, and will examine the optical/x-ray properties of the clusters in more detail.

  15. NanoClusters Surface Area Allows Nanoparticle Dissolution with Microparticle Properties

    PubMed Central

    Kuehl, Christopher; El-Gendy, Nashwa; Berkland, Cory

    2016-01-01

    Poorly water soluble drugs comprise the majority of new drug molecules. Nanoparticle agglomerates, called NanoClusters, can increase the dissolution rate of poorly soluble compounds by increasing particle surface area. Budesonide and danazol, two poorly soluble steroids, were studied as model compounds. NanoCluster suspensions were made using a Netzsch MiniCer media mill with samples collected between 5 and 15 hours and lyophilized. DSC and PXRD were used to evaluate the physicochemical properties of the powders and BET was used to determine surface area. SEM confirmed NanoClusters were between 1 and 5 μm. NanoCluster samples showed an increase in dissolution rate compared to the micronized stock and similar to a dried nanoparticle suspension. BET analysis determined an increase in surface area of 8 times for budesonide NanoClusters and 10 to 15 times for danazol NanoClusters compared to micronized stock. Melting temperatures decreased with increased mill time of NanoClusters by DSC. The increased surface area of NanoClusters provides a potential micron-sized alternative to nanoparticles to increase dissolution rate of poorly water soluble drugs. PMID:24788354

  16. Synthesis, structural characterization, and antiinflammatory activity of triethylphosphinegold(I) sulfanylpropenoates of the type [(AuPEt3)2xspa] [H2xspa = 3-(aryl)-2-sulfanylpropenoic acid]: an (H2O)6 cluster in the lattice of the complexes [(AuPEt3)2xspa] x 3 H2O.

    PubMed

    Barreiro, Elena; Casas, José S; Couce, María D; Gato, Angeles; Sánchez, Agustín; Sordo, José; Varela, José M; Vázquez López, Ezequiel M

    2008-07-21

    Gold complexes of the type [(AuPEt3)2xspa] were prepared by reacting AuPEt3Cl in basic media with the 3-(aryl)-2-sulfanylpropenoic acids H2xspa [x = p, Clp, -o-mp, -p-mp, -o-hp, -p-hp, diBr-o-hp, f, t, -o-py; p = 3-phenyl, Clp = 3-(2-chlorophenyl)-, -o-mp = 3-(2-methoxyphenyl)-, -p-mp = 3-(4-methoxyphenyl)-, -o-hp = 3-(2-hydroxyphenyl)-, -p-hp = 3-(4-hydroxyphenyl)-, diBr-o-hp = 3-(3,5- dibromo-2-hydroxyphenyl)-, f = 3-(2-furyl)-, t = 3-(2-thienyl)-, -o-py = 3-(2-pyridyl); spa = 2-sulfanylpropenoato], and 2-cyclopentylidene-2-sulfanylacetic acid (H2cpa). The complexes were characterized by spectroscopic methods (IR, (1)H, (13)C and (31)P NMR) and mass spectrometry, and the complexes [(AuPEt3)2pspa] x 3 H2O, [(AuPEt3)2-p-hpspa] x 3 H2O, [(AuPEt3)2tspa)] x 3 H2O, and [(AuPEt3)2-o-hpspa] by X-ray diffractometry. The crystals of the first three complexes contain (H2O)6 clusters hydrogen bonded to [(AuPEt3)2xspa]2 dimer units, whereas in the -o-hpspa derivative the hydrogen bonds are between the monomer [(AuPEt3)2-o-hpspa] units. The antiinflammatory activity of the complexes against plantar edema induced by carrageenan in rats is generally significant, with the values for the o-hpspa and tspa derivatives being particularly high. PMID:18563877

  17. Ligand-protected gold clusters: the structure, synthesis and applications

    NASA Astrophysics Data System (ADS)

    Pichugina, D. A.; Kuz'menko, N. E.; Shestakov, A. F.

    2015-11-01

    Modern concepts of the structure and properties of atomic gold clusters protected by thiolate, selenolate, phosphine and phenylacetylene ligands are analyzed. Within the framework of the superatom theory, the 'divide and protect' approach and the structure rule, the stability and composition of a cluster are determined by the structure of the cluster core, the type of ligands and the total number of valence electrons. Methods of selective synthesis of gold clusters in solution and on the surface of inorganic composites based, in particular, on the reaction of Aun with RS, RSe, PhC≡C, Hal ligands or functional groups of proteins, on stabilization of clusters in cavities of the α-, β and γ-cyclodextrin molecules (Au15 and Au25) and on anchorage to a support surface (Au25/SiO2, Au20/C, Au10/FeOx) are reviewed. Problems in this field are also discussed. Among the methods for cluster structure prediction, particular attention is given to the theoretical approaches based on the density functional theory (DFT). The structures of a number of synthesized clusters are described using the results obtained by X-ray diffraction analysis and DFT calculations. A possible mechanism of formation of the SR(AuSR)n 'staple' units in the cluster shell is proposed. The structure and properties of bimetallic clusters MxAunLm (M=Pd, Pt, Ag, Cu) are discussed. The Pd or Pt atom is located at the centre of the cluster, whereas Ag and Cu atoms form bimetallic compounds in which the heteroatom is located on the surface of the cluster core or in the 'staple' units. The optical properties, fluorescence and luminescence of ligand-protected gold clusters originate from the quantum effects of the Au atoms in the cluster core and in the oligomeric SR(AuSR)x units in the cluster shell. Homogeneous and heterogeneous reactions catalyzed by atomic gold clusters are discussed in the context of the reaction mechanism and the nature of the active sites. The bibliography includes 345 references.

  18. Quantum chemical study of small BnCm cluster structures and their physical properties

    NASA Astrophysics Data System (ADS)

    Sharipov, Alexander S.; Loukhovitski, Boris I.; Starik, Alexander M.

    2015-09-01

    Different isomeric forms of BnCm clusters with n = 0, ..., 5, m = 0, ..., 5 with the isomerization energy up to 5 eV have been identified by using the multi-step heuristic algorithm based on semiempirical, ab initio and density functional theory calculations. Physical properties, such as rotational constants and characteristic vibrational temperatures, collision diameter, enthalpy of formation, cohesive energy, dipole moment, static isotropic polarizability and magnetic moment of different isomeric forms have been obtained with the usage of density functional theory. It has been revealed that the electric properties of clusters depend on their structure. It was found that the isomers with linear structure contribute mostly to the average polarizability of the ensemble of the isomeric forms of given class of clusters. Temperature-dependent thermodynamic properties of clusters including specific heat capacity and entropy were calculated taking into account the contribution of excited electronic states and possible isomeric forms in the anharmonic oscillator approximation for vibrational degrees of freedom. It was shown that the effect of structural isomers on the thermodynamic properties of the Boltzmann ensemble of clusters can be significant. Supplementary material in the form of one zip file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2015-60308-0

  19. Structural and energetic properties of nickel clusters:  2⩽N⩽150

    NASA Astrophysics Data System (ADS)

    Grigoryan, Valeri G.; Springborg, Michael

    2004-11-01

    The four most stable structures of NiN clusters with N from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes, and Foiles, the variable metric/quasi-Newton method, and our own Aufbau/Abbau method. A systematic study of energetics, structure, growth, and stability of also larger clusters has been carried through without more or less severe assumptions on the initial geometries in the structure optimization, on the symmetry, or on bond lengths. It is shown that cluster growth is predominantly icosahedral with islands of fcc, tetrahedral and decahedral growth. For the first time in unbiased computations it is found that Ni147 is the multilayer (third Mackay) icosahedron. Further, we point to an enhanced ability of fcc clusters to compete with the icosahedral and decahedral structures in the vicinity of N=79 . In addition, it is shown that conversion from the hcp/anti-Mackay kind of icosahedral growth to the fcc/Mackay one occurs within a transition layer including several cluster sizes. Moreover, we present and apply different analytical tools in studying structural and energetic properties of such a large class of clusters. These include means for identifying the overall shape, the occurrence of atomic shells, the similarity of the clusters with, e.g., fragments of the fcc crystal or of a large icosahedral cluster, and a way of analysing whether the N -atom cluster can be considered constructed from the (N-1) -atom one by adding an extra atom. In addition, we compare in detail with results from chemical-probe experiment. Maybe the most central result is that first for clusters with N above 80 general trends can be identified.

  20. The Properties of X-ray Cold Fronts in Simulated Galaxy Clusters

    NASA Astrophysics Data System (ADS)

    Hallman, Eric J.; Skillman, S.; O'Shea, B.; Smith, B.; Burns, J.; Norman, M.

    2010-01-01

    In the Chandra era, a number of galaxy clusters have been identified as hosting so-called "cold fronts", sharp edges in the X-ray surface brightness and spectral temperature. In contrast to observed shocks in the ICM of galaxy clusters, these features are seen to be pressure continuous, with the inferred density and temperature jumps in opposite directions. A number of physical scenarios have been postulated to explain these features, including subcluster mergers that strip gas out of dark matter potential wells and expand adiabatically, to "sloshing" of the central cold gas in cool core galaxy clusters in response to smaller perturbations. We examine the statistical properties of cold fronts in synthetic X-ray images generated from a large (512h-1 Mpc)3 volume simulated with the Enzo adaptive mesh refinement hydro/N-body cosmological code. We explore the correlation of the appearance of cold fronts and the merger state and history of simulated clusters with a variety of baryonic physics included. We determine the origin of the merger type cold fronts in clusters. In addition we describe the statistical properties of the cold fronts throughout the simulated cluster sample.

  1. Particle size dependence of the surface-enhanced Raman scattering properties of densely arranged two-dimensional assemblies of Au(core)-Ag(shell) nanospheres.

    PubMed

    Sugawa, Kosuke; Akiyama, Tsuyoshi; Tanoue, Yoshimasa; Harumoto, Takashi; Yanagida, Sayaka; Yasumori, Atsuo; Tomita, Shohei; Otsuki, Joe

    2015-09-01

    We investigated the dependence of the surface-enhanced Raman scattering (SERS) activity of densely arranged two-dimensional assemblies of spherical Au(core)-Ag(shell) nanoparticles (Au/AgNSs) on the nanoparticle diameter. The size-controlled Au/AgNSs were synthesized using the Au nanosphere seed-mediated growth method without any bulky stabilizers. The diameters of the Au/AgNSs were 38, 53, and 90 nm and the ratio of the total diameter to the Au core diameter was adjusted to ca. 2.0. Extinction spectra of the colloidal solutions of these nanoparticles exhibited the prominent peak of the localized surface plasmon resonance (LSPR) of Ag and therefore the Au/AgNSs exhibited LSPR properties almost the same as Ag nanospheres. It was confirmed from SEM observation that the organic solvent-mediated liquid-liquid interface assembly technique easily generated densely arranged two-dimensional assemblies of the nanospheres. The extinction spectra of all the assemblies exhibited a prominent broad peak ranging from 500 nm to the near-infrared region, which is assigned to the longitudinal LSPR mode of the coupling nanospheres. The extinction intensity increased with increasing nanosphere diameter. The SERS activities of these assemblies were investigated using p-aminothiophenol as a probe molecule. The result revealed that the enhancement factor (EF) of the Raman signal dramatically increased upon increasing the particle diameter. The maximum EF obtained with a laser excitation wavelength of 785 nm was 1.90 × 10(6) for a nanosphere diameter of 90 nm. This renders the two-dimensional assemblies of the plasmonic Au/AgNSs promising for the development of highly sensitive SERS sensor platforms due to their strong electromagnetic effect.

  2. Structures, stabilities, and magnetic properties of CoRu binary clusters

    NASA Astrophysics Data System (ADS)

    Sun, Yue-mei; Yan, Xiao-hong

    2015-01-01

    The geometries, stabilities, and magnetic properties of binary clusters CoN-mRum (N = 2-13, m = 1-5) are explored by density functional theory calculations. The ground-state structures of CoN-mRum alloy clusters are similar to those of corresponding pure CoN or RuN clusters, except for Co3Ru, Co2Ru2, and Co6Ru. Calculations show that when one Co atom is replaced by one Ru atom, the total magnetic moments of the CoN-1Ru (N = 2-13) clusters do not dramatically change and only deviate from those of pure CoN clusters by ±1 μB. On the other hand, when the number of doped Ru atoms is increased to 3, the calculated magnetic moments of CoN-mRum (N = 4-6) clusters sharply decrease. The partial density of states analysis demonstrates that the formation of Ru-Ru bond weakens the spin exchange splitting effect of Ru atoms and thus reduces the magnetism of clusters.

  3. First principles study of structural and electronic properties of AlN (n=1 19) clusters

    NASA Astrophysics Data System (ADS)

    Bai, Qiugui; Song, Bin; Hou, Jinyu; He, Pimo

    2008-06-01

    The structural and electronic properties of AlN ( n=1-19) clusters have been investigated using generalized gradient approximation to the density functional theory. The lowest-energy structures of AlN clusters are given based on the extensive search of the local minima of the potential energy surface. The results indicate that the nitrogen atom tends to occupy an inside position for n≦10, but prefers a peripheral position with a bulklike coordination beyond n=10. As cluster size increases, an icosahedral-like motif emerges, and the cluster grows based on the mechanism of capping N and extra Al atoms on the icosahedron of Al 13. It is found that Al 3N and Al 7N exhibit particularly high stability. The Al sbnd N bonds may simultaneously possess the ionic and covalent bonding characteristics. The calculated HOMO-LUMO gaps exhibit odd-even oscillations as n increases. The vertical ionization potential of the clusters tends to decrease as the cluster size increases, while the vertical electron affinity tends to increase as cluster size increases.

  4. Two-dimensional binary clusters in a hard-wall trap: Structural and spectral properties

    SciTech Connect

    Yang Wen; Kong Minghui; Milosevic, M. V.; Zeng Zhi; Peeters, F. M.

    2007-10-15

    Within the Monte Carlo formalism supplemented by the modified Newton-Raphson optimization technique, we investigated structural and dynamical properties of two-dimensional binary clusters confined in an external hard-wall potential. Two species of differently charged classical particles, interacting through the repulsive Coulomb force are confined in the cluster. Subtle changes in the energy landscape and the stable cluster configurations are investigated as a function of the total number of particles and the relative number of each of the two particle species. The excitation spectrum and the normal modes corresponding to the ground-state configuration of the system are discussed, and the lowest nonzero eigenfrequency as a measure of the stability of the cluster is analyzed. The influence of the particle mass on the eigenfrequencies and eigenmodes are studied, i.e., we study a binary system of particles with different charge and different mass. Several unique features distinct from a monodisperse system are obtained.

  5. Influence of cluster-assembly parameters on the field emission properties of nanostructured carbon films

    NASA Astrophysics Data System (ADS)

    Ducati, C.; Barborini, E.; Piseri, P.; Milani, P.; Robertson, J.

    2002-11-01

    Supersonic cluster beam deposition has been used to produce films with different nanostructures by controlling the deposition parameters such as the film thickness, substrate temperature and cluster mass distribution. The field emission properties of cluster-assembled carbon films have been characterized and correlated to the evolution of the film nanostructure. Threshold fields ranging between 4 and 10 V/mum and saturation current densities as high as 0.7 mA have been measured for samples heated during deposition. A series of voltage ramps, i.e., a conditioning process, was found to initiate more stable and reproducible emission. It was found that the presence of graphitic particles (onions, nanotube embryos) in the films substantially enhances the field emission performance. Films patterned on a micrometer scale have been conditioned spot by spot by a ball-tip anode, showing that a relatively high emission site density can be achieved from the cluster-assembled material.

  6. A combined experimental and computational study of AuPd nanoparticles

    NASA Astrophysics Data System (ADS)

    Bruma, Alina

    The thesis is focused on the investigation of structural properties of AuPd nanoparticles via theoretical and experimental studies. For the first system, the 98-atom AuPd nanoclusters, a theoretical analysis has been employed to study the energetics and segregation effects and to assess how typical is the Leary Tetrahedron (LT). Although this motif is the most stable at the empirical level, it loses stability at the DFT level against FCC or Marks Decahedron. The second system is the Au24Pd1 nanoclusters. Theoretically, by performing a search at the DFT level using Basin Hopping Monte Carlo, we identified pyramidal cage structures as putative global minima, where Pd sits in the core and Au occupies surface positions. The Lowdin analysis emphasized charge transfer between Pd and Au, explaining the enhanced catalytic activity with respect to Au25 clusters. Experimentally, STEM has been employed for the structural characterization of Au24Pd1 clusters supported on Multiwall Carbon Nanotubes. Whenever possible, we have tried to link the experimental analysis to the theoretical findings. The third system has been the evaporated AuPd nanoparticles. We observed that the annealing process led to the formation of L12 ordered phases as well as layered and core-shell structures. This study aimed to bring an insight on the segregation and energetics effects of AuPd nanoparticles with potential applications in nanocatalysis.

  7. Hydrogenation properties of ruthenium sulfide clusters in acidic zeolites

    SciTech Connect

    Breysse, M.; Cattenot, M.; Kougionas, V.

    1997-06-01

    Catalysts of ruthenium sulfide, dispersed in a series of Y zeolites with various acidic properties, were prepared by ion exchange and subsequent sulfidation. The activities for the reactions of hydrogenation of tetralin and toluene, carried out in the presence of H{sub 2}S (1.9%), vary widely according to the nature of the zeolites. Ruthenium sulfide catalysts are much more active when using acidic zeolite, HY and HYd (dealuminated), and a partially potassium-exchanged KHYd sample, than when using the KY support. The acidic properties of the sulfided RuY catalysts were determined in situ using infrared spectroscopy and the conversion of isooctane. Both methods gave similar rankings of catalyst acidity. The electronic properties of the ruthenium sulfide phase were examined by means of the infrared study of the adsorption of CO. A low-frequency shift of 15 cm{sup -1} was observed for CO adsorbed on RuKY by reference to CO adsorbed on all other samples. The increase in activity for the hydrogenation of aromatics is related to the electron- deficient character of the sulfide particles in the acidic zeolites; as has been proposed, in the literature, for metal catalysts. A superimposed influence of the acidic sites on the adsorption of the aromatic molecule may also occur which could explain the amplitude of the effect (difference of activity between the most and less active catalysts {approximately}200 times) and the variations of activity observed within the series of the acidic catalysts. 33 refs., 10 figs., 7 tabs.

  8. Study of the effects of MeV Ag and Au implantation on the optical properties of LiNbO{sub 3}

    SciTech Connect

    Williams, E.K.; Ila, D.; Sarkisov, S.; Curley, M.; Cochrane, J.C.; Poker, D.B.; Hensley, D.K.; Borel, C.

    1997-10-01

    The authors present the results of characterization of linear absorption and nonlinear refractive index of Au and Ag nanoclusters made by MeV ion implantation into LiNbO{sub 3}. Ag was implanted at 1.5 MeV to fluences of 2 to 17 {times} 10{sup 16}/cm{sup 2} at room temperature. Au was implanted to fluences of 5 to 20 {times} 10{sup 16}/c{sup 2}m at an energy of 2.0 MeV. Optical absorption spectrometry indicated an absorption peak at 560 nm for the Au implanted samples after a 30 minute heat treatment at 500 C in air. The peak shifted to {approximately} 620 nm after heat treatment at 1,000 C. The Ag implanted samples had absorption peaks at 445 to 485 nm before heat treatment. After 500 C heat treatment for 1 h the peaks decreased in height and shifted to 545--560 nm. Heat treatment at 800 C was sufficient to return the Ag implanted crystals to a clear state. The size of the clusters was determined from the absorption peaks. The Ag clusters did not change appreciably in size with heat treatment. The Au clusters increased from 1 to 3 nm upon heat treatment at 1,000 C. Measurements of the nonlinear refractive indices were carried out using the Z-scan method with a tunable dye laser pumped by a frequency doubled mode locked Nd:YAG laser. The dye laser had a 4.5 ps pulse duration time and 76 MHz pulse repetition rate (575 nm).

  9. Properties of the suprathermal heavy ion population near 1 AU during solar cycles 23 and 24

    NASA Astrophysics Data System (ADS)

    Dayeh, Maher A.; Desai, Mihir I.; Ebert, Robert W.; Mason, Glenn M.

    2016-03-01

    Using measurements from the Advanced Composition Explorer/Ultra-Low Energy Isotope Spectrometer (ACE/ULEIS) near 1 AU, we surveyed the composition and spectra of heavy ions (He-through-Fe) during interplanetary quiet times from 1998 January 1 to 2014 December 31 at suprathermal energies between ˜0.11 and ˜1.28 MeV nucleon-1. The selected time period covers the maxima of solar cycles 23 and 24 and the extended solar minimum in between. We find the following: (1) The number of quiet-hours in each year correlates well with the sunspot number, year 2009 was the quietest for about 90% of the time; (2) The composition of the quiet-time suprathermal heavy ion population (3He, C-through-O, and Fe) correlates well with the level of solar activity, exhibiting SEP-like composition signatures during solar maximum, and CIR- or solar wind-like composition during solar minimum; (3) The heavy ion spectra at ˜0.11-0.32 MeV nucleon-1 exhibit suprathermal tails with power-law spectral indices ranging from 1.4 to 2.7. (4) Fe spectral indices get softer (steeper) from solar minimum of cycle 23 to solar cycle 24 maximum. These results imply that during IP quiet times and at energies above ˜0.1 MeV nucleon-1, the IP medium is dominated by material from prior solar and interplanetary events.

  10. Electronic and magnetic properties of CrGen (15 ⩽ n ⩽ 29) clusters: A DFT study

    NASA Astrophysics Data System (ADS)

    Mahtout, Sofiane; Tariket, Yacine

    2016-06-01

    We report ab initio calculations of electronic and magnetic properties of medium-sized CrGen (15 ⩽ n ⩽ 29) clusters using density functional theory. The encapsulation of Cr atoms within Gen clusters leads to stable Cr encapsulated Gen clusters. The binding energies generally increase while the differences between the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO gaps) generally decrease with the increasing of cluster size. The clusters of CrGen at size 16, 17, 19, 22, 24 and 29 exhibit high stabilities when compared to their neighbors. This has been discussed in terms of their structures, energies and the effect of the position of doping atom. Doping of Gen clusters with one Cr atom leads to CrGen clusters with magnetic moment depending on the structure of the clusters and the position of Cr atom in the clusters. Moreover, vertical ionization potential, vertical electronic affinity, and chemical hardness are also analyzed.

  11. Structure Matters More than Size: Tuning the Electronic Properties of (TiO2)n Clusters

    NASA Astrophysics Data System (ADS)

    Marom, Noa; Bhattacharya, Saswata; Ghiringhelli, Luca

    2015-03-01

    To design (TiO2)n clusters with desired properties we implemented a suite of three genetic algorithms (GA) tailored to optimize for low total energy (EGA), high vertical electron affinity (VEA-GA), and low vertical ionization potential (VIP-GA). The property-based GAs are an extension of the cascade GA reported in. Analysis of the structures found by the VEA-GA and the VIP-GA vs. the EGA reveals structure-property relations. A high VEA is correlated with the presence of several dangling-O atoms (typically 3-4), rather than the previously suggested tri-coordinated Ti atom. A low VIP is correlated with low bond connectivity (typically 2) between two dangling-O atoms. We show that the electronic properties of (TiO2)n clusters with n up to 20 correlate more strongly with the presence of these structural features than with size. We further suggest that the presence of dangling-O atoms on TiO2 clusters or surfaces may be associated with enhanced catalytic activity and that these O atoms may serve as active sites. The process of optimization for a target property reveals the underlying structure-property relations and the structural features that may serve as active sites for catalysis. This generally applicable approach may provide valuable physical insight and design rules for better nanocatalysts.

  12. Density functional study of gold and iron clusters on perfect and defected graphene

    NASA Astrophysics Data System (ADS)

    Srivastava, Manoj K.; Wang, Yan; Kemper, A. F.; Cheng, Hai-Ping

    2012-04-01

    Metal clusters adsorbed on graphene can give rise to interesting physical properties. Using density-functional theory calculations, we investigate Aun and Fen (n=1-5) clusters adsorbed on perfect and defected graphene with a single vacancy. With the exception of Fe clusters on defected graphene, clusters are bonded to graphene through an anchor atom. Geometries of clusters on graphene are similar to their free-standing structures except for the Fe5 cluster on perfect graphene. Compared to Au, Fe clusters are more strongly bonded to graphene. We find that it is important to include long-range van der Waals interactions for Au clusters adsorbed on perfect graphene. An Au5 cluster becomes parallel to the graphene only when the van der Waals interactions are taken into account. Charge transfer between clusters and graphene shows strong size dependency, and the amount is larger in the presence of the single vacancy on the graphene than a pristine sheet. Perfect graphene is found to be doped for Au clusters with an odd number of atoms and undoped with an even number of atoms. Magnetic moments are also calculated as a function of cluster size and an odd-even oscillation is observed in Aun-perfect as well as defected graphene system. While Fen clusters remain to be magnetic for all n, the spin of a single Fe atom on a defect site is very small due to a covalent bonding to C atoms.

  13. Interplanetary field enhancements in the solar wind Statistical properties at 0.72 AU

    NASA Technical Reports Server (NTRS)

    Russell, C. T.; Arghavani, M. R.; Luhmann, J. G.

    1984-01-01

    A new class of disturbance in the interplanetary magnetic field has been discovered. This disturbance consists of an enhancement in the magnetic field strength lasting tens of minutes to hours. The strength of the enhancement is variable ranging up to over double the background field strength. The peak field pressure can be as high as 10 percent of the solar wind dynamic pressure. These events occur randomly with respect to the position of the spacecraft relative to Venus but not randomly with respect to Venus solar ecliptic longitude. There is a significant tendency for these events to cluster near certain ecliptic longitudes. The field distortion is often greater in the direction perpendicular to the solar wind flow rather than along it. These characteristics suggest that the source of the disturbances are weakly outgassing objects, possibly dispersed along their orbits such as in meteor streams.

  14. Blue Stragglers in Clusters and Integrated Spectral Properties of Stellar Populations

    NASA Astrophysics Data System (ADS)

    Xin, Yu; Deng, Licai

    Blue straggler stars are the most prominent bright objects in the colour-magnitude diagram of a star cluster that challenges the theory of stellar evolution. Star clusters are the closest counterparts of the theoretical concept of simple stellar populations (SSPs) in the Universe. SSPs are widely used as the basic building blocks to interpret stellar contents in galaxies. The concept of an SSP is a group of coeval stars which follows a given distribution in mass, and has the same chemical property and age. In practice, SSPs are more conveniently made by the latest stellar evolutionary models of single stars. In reality, however, stars can be more complicated than just single either at birth time or during the course of evolution in a typical environment. Observations of star clusters show that there are always exotic objects which do not follow the predictions of standard theory of stellar evolution. Blue straggler stars (BSSs), as discussed intensively in this book both observationally and theoretically, are very important in our context when considering the integrated spectral properties of a cluster, or a simple stellar population. In this chapter, we are going to describe how important the contribution of BSSs is to the total light of a cluster.

  15. Impact of temperature-induced coalescence on SERS properties of Au nanoparticles deposited on GaN nano-columns

    NASA Astrophysics Data System (ADS)

    Dzięcielewski, Igor; Smalc-Koziorowska, Julita; Bańkowska, Małgorzata; Sochacki, Tomasz; Khachapuridze, Alexandr; Weyher, Jan

    2016-08-01

    Nanostructured GaN surfaces sputtered with Au provide very promising and reproducible platforms for surface enhanced Raman scattering (SERS). The enhancement factor (EF) in SERS is expected to depend strongly on the local metal (Au) surface structure (size, distribution and morphology). Herein we show how temperature-induced coalescence followed by recrystallization of Au on GaN nano-columns occurs well below the melting point of gold. This process is reflected in SEM, TEM images and SERS spectra of Au/GaN - bound p-mercaptobenzoic acid (4-MBA), a model Raman scatterer. SERS signals of 4-MBA bound to Au/GaN reach minimum for platforms exposed to t = 350 °C before regaining the intensity when annealed in the range of 450-900 °C. The results have been discussed in the light of the nature of SERS active sites - so called "hot spots" and structure of Au nanoparticles.

  16. NMR properties of hydrogen-bonded glycine cluster in gas phase

    NASA Astrophysics Data System (ADS)

    Carvalho, Jorge R.; da Silva, Arnaldo Machado; Ghosh, Angsula; Chaudhuri, Puspitapallab

    2016-11-01

    Density Functional Theory (DFT) calculations have been performed to study the effect of the hydrogen bond formation on the Nuclear Magnetic Resonance (NMR) parameters of hydrogen-bonded clusters of glycine molecules in gas-phase. DFT predicted isotropic chemical shifts of H, C, N and O of the isolated glycine with respect to standard reference materials are in reasonable agreement with available experimental data. The variations of isotropic and anisotropic chemical shifts for all atoms constituting these clusters containing up to four glycine molecules have been investigated systematically employing gradient corrected hybrid B3LYP functional with three different types of extended basis sets. The clusters are mainly stabilized by a network of strong hydrogen bonds among the carboxylic (COOH) groups of glycine monomers. The formation of hydrogen bond influences the molecular structure of the clusters significantly which, on the other hand, gets reflected in the variations of NMR properties. The carbon (C) atom of the sbnd COOH group, the bridging hydrogen (H) and the proton-donor oxygen (O) atom of the Osbnd H bond suffer downfield shift due to the formation of hydrogen bond. The hydrogen bond lengths and the structural complexity of the clusters are found to vary with the number of participating monomers. A direct correlation between the hydrogen bond length and isotropic chemical shift of the bridging hydrogen is observed in all cases. The individual variations of the principal axis elements in chemical shift tensor provide additional insight about the different nature of the monomers within the cluster.

  17. Nucleation-mediated synthesis and enhanced catalytic properties of Au-Pd bimetallic tripods and bipyramids with twinned structures and high-energy facets

    NASA Astrophysics Data System (ADS)

    Zhang, Lei; Chen, Qiaoli; Wang, Xue; Jiang, Zhiyuan

    2016-01-01

    The Au-Pd alloy has been proved to be an excellent catalyst in many applications, such as the electro-oxidation of formic acid, CO oxidation and oxidation of alcohols to aldehydes. However, most of the research has been focused on the shape-controlled Au-Pd alloy NCs with a single-crystal structure. Due to the existence of high-energy atoms on the twin defects, twinned structures usually will further increase their catalytic activities. It is necessary to develop a method to prepare the Au-Pd alloy with twinned structures and investigate their catalytic properties. Herein, we successfully synthesized Au-Pd alloy tripods and bipyramids with twinned structures by the cooperation of cetyltrimethyl ammonium chloride (CTAC) and cetyltrimethyl ammonium bromide (CTAB). The tripods contain one twin plane, while the bipyramids consist of a fivefold-twinned structure. In addition, the tripods and bipyramids are both exposed by high-energy facets. We proposed that the tripods and bipyramids are evolved from bipyramid seeds and fivefold twinned seeds, respectively. The as-prepared Au-Pd tripods and bipyramids performed better activity for electrocatalytic oxidation of formic acid compared to the cubic Au-Pd nanoparticles.The Au-Pd alloy has been proved to be an excellent catalyst in many applications, such as the electro-oxidation of formic acid, CO oxidation and oxidation of alcohols to aldehydes. However, most of the research has been focused on the shape-controlled Au-Pd alloy NCs with a single-crystal structure. Due to the existence of high-energy atoms on the twin defects, twinned structures usually will further increase their catalytic activities. It is necessary to develop a method to prepare the Au-Pd alloy with twinned structures and investigate their catalytic properties. Herein, we successfully synthesized Au-Pd alloy tripods and bipyramids with twinned structures by the cooperation of cetyltrimethyl ammonium chloride (CTAC) and cetyltrimethyl ammonium bromide (CTAB

  18. Photocatalytic and antibacterial properties of Au-TiO{sub 2} nanocomposite on monolayer graphene: From experiment to theory

    SciTech Connect

    He, Wangxiao; Huang, Hongen; Yan, Jin; Zhu, Jian

    2013-11-28

    The formation of the Au-TiO{sub 2} nanocomposite on monolayer Graphene (GTA) by sequentially depositing titanium dioxide particles and gold nanoparticles on graphene sheet was synthesized and analyzed in our work. The structural, morphological, and physicochemical properties of samples were thoroughly investigated by UV-Vis spectrophotometer, Raman spectroscopy, Fourier transform infrared spectroscopy, atomic force microscopy, scanning electron microscope, and transmission electron microscope. Photocatalytic performance of GTA, graphene (GR), TiO{sub 2,} and TiO{sub 2} -graphene nanocomposite (GT) were comparatively studied for degradation of methyl orange, and it was found that GTA had highest performance among all samples. More importantly, antibacterial performance of this novel composite against Gram-positive bacteria, Gram-negative bacteria, and fungus was predominant compared to GR, TiO{sub 2}, and GT. And the result of biomolecules oxidation tests suggested that antimicrobial actions were contributed by oxidation stress on both membrane and antioxidant systems. Besides, the rate of two decisive processes during photocatalytic reaction, the rate of the charge transfer (k{sub CT}) and the rate of the electron-hole recombination (k{sub R}) have been studied by Perturbation theory, Radiation theory, and Schottky barrier theory. Calculation and derivation results show that GTA possesses superior charge separation and transfer rate, which gives an explanation for the excellent oxidation properties of GTA.

  19. Integrated spectral properties of 22 small angular diameter galactic open clusters

    NASA Astrophysics Data System (ADS)

    Ahumada, A. V.; Clariá, J. J.; Bica, E.

    2007-10-01

    Aims:Flux-calibrated integrated spectra of a sample of 22 Galactic open clusters of small angular diameter are presented. With one exception (ESO 429-SC2), all objects have Galactic longitudes in the range 208° < l < 33°. The spectra cover the range ≈3600-6800 Å, with a resolution of ≈14 Å. The properties of the present cluster sample are compared with those of well-studied clusters located in two 90° sectors, centred at l = 257° and l = 347°. The dissolution rate of Galactic open clusters in these two sectors is examined. Methods: Using the equivalent widths of the Balmer lines and comparing line intensities and continuum distribution of the cluster spectra with those of template cluster spectra with known properties, we derive both foreground reddening values and ages. Thus, we provide information independent of that determined through colour-magnitude diagrams. Results: The derived E(B-V) values for the whole sample vary from 0.0 in ESO 445-SC74 to 1.90 in Pismis 24, while the ages range from ~3 Myr (NGC 6604 and BH 151) to ~3.5 Gyr (Ruprecht 2). For six clusters (Dolidze 34, ESO 429-SC2, ESO 445-SC74, Ruprecht 2, BH 151 and Hogg 9) the foreground E(B-V) colour excesses and ages are determined for the first time. The results obtained for the remaining clusters show, in general terms, good agreement with previous photometric results. Conclusions: The age and reddening distributions of the present sample match those of known clusters in the two selected Galactic sectors. The present results would favour a major dissolution rate of star clusters in these two sectors. Two new solar-metallicity templates are defined corresponding to the age groups of (4-5) Myr and 30 Myr among those of Piatti et al. (2002, MNRAS, 335, 233). The Piatti et al. templates of 20 Myr and (3-4) Gyr are here redefined. Based on observations made at Complejo Astronómico El Leoncito, which is operated under agreement between the Consejo Nacional de Investigaciones Científicas y T

  20. Scanning tunneling microscopy studies of metal clusters supported on TiO 2 (110): Morphology and electronic structure

    NASA Astrophysics Data System (ADS)

    Lai, X.; Clair, T. P. St.; Valden, M.; Goodman, D. W.

    1998-12-01

    A brief review of our laboratory's recent scanning tunneling microscopy (STM) studies on nanoclusters supported on TiO 2(110) is presented. Particular emphasis is placed on the system {Au}/{TiO2(110) }. The nucleation and growth of the clusters, which were vapor-deposited on TiO 2(110) under ultra high vacuum (UHV) conditions, were investigated using STM. It was found that Au, Pd, and Ag clusters all grow in a three-dimensional (3D) (Volmer-Weber) fashion on TiO 2(110), but that at low coverages, quasi-two dimensional (quasi-2D) Au and Pd clusters were observed. These quasi-2D clusters are characterized by heights of 1-2 atomic layers. Annealing studies show that Au and Pd clusters form large microcrystals with well-defined hexagonal shapes. Al clusters, which have a strong interaction with the substrate, are oxidized upon deposition, “wetting” the surface and forming small clusters. In addition to the topographic studies, the local electronic properties of these clusters have been studied using scanning tunneling spectroscopy (STS) to measure the cluster band gaps. The electronic structure was found to be cluster size-dependent, as seen by the appearance of a band gap as the cluster size decreased. More specifically, the onset of cluster metallic properties correlates with the transition from quasi-2D to 3D cluster growth.

  1. Dramatically enhanced non-Ohmic properties and maximum stored energy density in ceramic-metal nanocomposites: CaCu3Ti4O12/Au nanoparticles

    PubMed Central

    2013-01-01

    Non-Ohmic and dielectric properties of a novel CaCu3Ti4O12/Au nanocomposite were investigated. Introduction of 2.5 vol.% Au nanoparticles in CaCu3Ti4O12 ceramics significantly reduced the loss tangent while its dielectric permittivity remained unchanged. The non-Ohmic properties of CaCu3Ti4O12/Au (2.5 vol.%) were dramatically improved. A nonlinear coefficient of ≈ 17.7 and breakdown electric field strength of 1.25 × 104 V/m were observed. The maximum stored energy density was found to be 25.8 kJ/m3, which is higher than that of pure CaCu3Ti4O12 by a factor of 8. Au addition at higher concentrations resulted in degradation of dielectric and non-Ohmic properties, which is described well by percolation theory. PMID:24257060

  2. Ab initio investigation of the electronic properties of HgmTen clusters

    NASA Astrophysics Data System (ADS)

    Nanavati, Sachin; Kumar, Vijay; Pandey, Ravindra; Dixit, Ambesh

    2014-03-01

    Nanostructured HgTe quantum dots have attracted attention due to their potential applications in novel mid-infrared (3 - 5 μm) wavelength photodetectors and other optoelectronic applications. HgTe bulk material is a semimetal with bandgap ~ -0.3 eV, however at nanoscale, we observe drastic changes in the optical and electronic properties such as band gap opening, that makes it possible for engineering optoelectronic properties. We investigated the structural, optical, and electronic properties of HgmTen (m = n = 12, 13, 33, and 34) nanoparticles using density functional theory and the pseudopotential method within the generalized gradient approximation. The structures are relaxed to achieve the stable configurations and corresponding electronic properties are calculated. We investigated the density of states, energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), binding energy, and the Hg-Te bond length variation as a function of the cluster size. We will discuss the changes in the electronic structure and optical properties for these clusters with respect to the cluster size variation. The authors would like to thank C-DAC, Pune, India for the computational resources and MHRD, Gov. of India for financial support.

  3. Properties of ionic liquids on Au surfaces: non-conventional anion exchange reactions with carbonate.

    PubMed

    Ratel, Mathieu; Branca, Mathieu; Breault-Turcot, Julien; Zhao, Sandy Shuo; Chaurand, Pierre; Schmitzer, Andreea R; Masson, Jean-Francois

    2011-10-14

    A simple anion metathesis in diluted aqueous carbonate at room temperature affords 1-(12-mercaptododecyl)-3-methyl-imidazolium carbonate (MDMI-HCO(3)) from MDMI salts self-assembled on gold films and nanoparticles. The properties of MDMI-SAM differ from MDMI in solution, for which the anion exchange reaction does not proceed. PMID:21879044

  4. Stretchable nanocomposite electrodes with tunable mechanical properties by supersonic cluster beam implantation in elastomers

    NASA Astrophysics Data System (ADS)

    Borghi, F.; Melis, C.; Ghisleri, C.; Podestà, A.; Ravagnan, L.; Colombo, L.; Milani, P.

    2015-03-01

    We demonstrate the fabrication of gold-polydimethylsiloxane nanocomposite electrodes, by supersonic cluster beam implantation, with tunable Young's modulus depending solely on the amount of metal clusters implanted in the elastomeric matrix. We show both experimentally and by atomistic simulations that the mechanical properties of the nanocomposite can be maintained close to that of the bare elastomer for significant metal volume concentrations. Moreover, the elastic properties of the nanocomposite, as experimentally characterized by nanoindentation and modeled with molecular dynamics simulations, are also well described by the Guth-Gold classical model for nanoparticle-filled rubbers, which depends on the presence, concentration, and aspect ratio of metal nanoparticles, and not on the physical and chemical modification of the polymeric matrix due to the embedding process. The elastic properties of the nanocomposite can therefore be determined and engineered a priori, by controlling only the nanoparticle concentration.

  5. Stretchable nanocomposite electrodes with tunable mechanical properties by supersonic cluster beam implantation in elastomers

    SciTech Connect

    Borghi, F.; Podestà, A.; Milani, P.; Melis, C.; Colombo, L.; Ghisleri, C.; Ravagnan, L.

    2015-03-23

    We demonstrate the fabrication of gold-polydimethylsiloxane nanocomposite electrodes, by supersonic cluster beam implantation, with tunable Young's modulus depending solely on the amount of metal clusters implanted in the elastomeric matrix. We show both experimentally and by atomistic simulations that the mechanical properties of the nanocomposite can be maintained close to that of the bare elastomer for significant metal volume concentrations. Moreover, the elastic properties of the nanocomposite, as experimentally characterized by nanoindentation and modeled with molecular dynamics simulations, are also well described by the Guth-Gold classical model for nanoparticle-filled rubbers, which depends on the presence, concentration, and aspect ratio of metal nanoparticles, and not on the physical and chemical modification of the polymeric matrix due to the embedding process. The elastic properties of the nanocomposite can therefore be determined and engineered a priori, by controlling only the nanoparticle concentration.

  6. Comparative study of the electrical properties of Au/n-Si (MS) and Au/Si3N4/n-Si (MIS) Schottky diodes

    NASA Astrophysics Data System (ADS)

    Adem, Tataroğlu

    2013-06-01

    In this paper, the electrical parameters of Au/n-Si (MS) and Au/Si3N4/n-Si (MIS) Schottky diodes are obtained from the forward bias current—voltage (I—V) and capacitance—voltage (C—V) measurements at room temperature. Experimental results show that the rectifying ratios of the MS and MIS diodes at ± 5 V are found to be 1.25 × 103 and 1.27 × 104, respectively. The main electrical parameters of the MS and MIS diodes, such as the zero-bias barrier height (ΦBo) and ideality factor (n), are calculated to be 0.51 eV (I—V), 0.53 eV (C—V), and 4.43, and 0.65 eV (I—V), 0.70 eV (C—V), and 3.44, respectively. In addition, the energy density distribution profile of the interface states (Nss) is obtained from the forward bias I—V, and the series resistance (Rs) values for the two diodes are calculated from Cheung's method and Ohm's law.

  7. Ultraviolet properties of individual hot stars in globular cluster cores. 1: NGC 1904 (M 79)

    NASA Technical Reports Server (NTRS)

    Altner, Bruce; Matilsky, Terry A.

    1992-01-01

    As part of an observing program using the International Ultraviolet Explorer (IUE) satellite to investigate the ultraviolet properties of stars found within the cores of galactic globular clusters with blue horizontal branches (HBs), we obtained three spectra of the cluster NGC 1904 (M 79). All three were long integration-time, short-wavelength (SWP) spectra obtained at the so called 'center of light' and all three showed evidence of sources within the IUE large aperture (21.4 in. by 10 in.). In this paper we shall describe the analysis of these spectra and present evidence that the UV sources represent individual hot stars in the post-HB stage of evolution.

  8. WINGS-SPE. III. Equivalent width measurements, spectral properties, and evolution of local cluster galaxies

    NASA Astrophysics Data System (ADS)

    Fritz, J.; Poggianti, B. M.; Cava, A.; Moretti, A.; Varela, J.; Bettoni, D.; Couch, W. J.; D'Onofrio D'Onofrio, M.; Dressler, A.; Fasano, G.; Kjærgaard, P.; Marziani, P.; Moles, M.; Omizzolo, A.

    2014-06-01

    Context. Cluster galaxies are the ideal sites to look at when studying the influence of the environment on the various aspects of the evolution of galaxies, such as the changes in their stellar content and morphological transformations. In the framework of wings, the WIde-field Nearby Galaxy-cluster Survey, we have obtained optical spectra for ~6000 galaxies selected in fields centred on 48 local (0.04 < z < 0.07) X-ray selected clusters to tackle these issues. Aims: By classifying the spectra based on given spectral lines, we investigate the frequency of the various spectral types as a function of both the clusters' properties and the galaxies' characteristics. In this way, using the same classification criteria adopted for studies at higher redshift, we can consistently compare the properties of the local cluster population to those of their more distant counterparts. Methods: We describe a method that we have developed to automatically measure the equivalent width of spectral lines in a robust way, even in spectra with a non optimal signal-to-noise ratio. This way, we can derive a spectral classification reflecting the stellar content, based on the presence and strength of the [Oii] and Hδ lines. Results: After a quality check, we are able to measure 4381 of the ~6000 originally observed spectra in the fields of 48 clusters, of which 2744 are spectroscopically confirmed cluster members. The spectral classification is then analysed as a function of galaxies' luminosity, stellar mass, morphology, local density, and host cluster's global properties and compared to higher redshift samples (MORPHS and EDisCS). The vast majority of galaxies in the local clusters population are passive objects, being also the most luminous and massive. At a magnitude limit of MV < -18, galaxies in a post-starburst phase represent only ~11% of the cluster population, and this fraction is reduced to ~5% at MV < -19.5, which compares to the 18% at the same magnitude limit for high

  9. Size correlation of optical and SERS properties for highly ordered Au nanocone arrays with sub-100 nm feature size

    NASA Astrophysics Data System (ADS)

    Liu, Daiming; Wang, Qingkang; Hu, Jing; Chen, Le

    2016-08-01

    Using ultrathin anodic aluminum oxide membranes as evaporation masks, highly ordered Au nanocone arrays with sub-100 nm feature size were fabricated on glass substrates. The size of Au nanocones was adjusted by the easily controllable nanopores’ dimension. Influences of Au nanocone size on the optical property and SERS activity were characterized by extinction and Raman spectra, respectively. For one thing, the spectral position of plasmon resonances was seen to slightly blue-shift with increasing the nanocone size, which coincided well with the result of finite-difference-time-domain simulation. For another, glass substrates patterned by Au nanocone arrays exhibited a high surface enhanced Raman scattering sensitivity to Rhodamine 6G. Compared with the bulk sample, the estimated enhancement factor was boosted from 8 × 106 to 1.79 × 107 as the diameter of Au nanocone increased from 36 to 77 nm. Such highly ordered nanocone arrays with tunable and uniform size have great potential for various optical or spectrographic applications.

  10. Thermodynamic properties and equations of state for Ag, Al, Au, Cu and MgO using a lattice vibrational method

    NASA Astrophysics Data System (ADS)

    Jacobs, M.; Schmid-Fetzer, R.

    2012-04-01

    A prerequisite for the determination of pressure in static high pressure measurements, such as in diamond anvil cells is the availability of accurate equations of state for reference materials. These materials serve as luminescence gauges or as X-ray gauges and equations of state for these materials serve as secondary pressure scales. Recently, successful progress has been made in the development of consistency between static, dynamic shock-wave and ultrasonic measurements of equations of state (e.g. Dewaele et al. Phys. Rev. B70, 094112, 2004, Dorogokupets and Oganov, Doklady Earth Sciences, 410, 1091-1095, 2006, Holzapfel, High Pressure Research 30, 372-394, 2010) allowing testing models to arrive at consistent thermodynamic descriptions for X-ray gauges. Apart from applications of metallic elements in high-pressure work, thermodynamic properties of metallic elements are also of mandatory interest in the field of metallurgy for studying phase equilibria of alloys, kinetics of phase transformation and diffusion related problems, requiring accurate thermodynamic properties in the low pressure regime. Our aim is to develop a thermodynamic data base for metallic alloy systems containing Ag, Al, Au, Cu, Fe, Ni, Pt, from which volume properties in P-T space can be predicted when it is coupled to vibrational models. This mandates the description of metallic elements as a first step aiming not only at consistency in the pressure scales for the elements, but also at accurate representations of thermodynamic properties in the low pressure regime commonly addressed in metallurgical applications. In previous works (e.g. Jacobs and de Jong, Geochim. Cosmochim. Acta, 71, 3630-3655, 2007, Jacobs and van den Berg, Phys. Earth Planet. Inter., 186, 36-48, 2011) it was demonstrated that a lattice vibrational framework based on Kieffer's model for the vibrational density of states, is suitable to construct a thermodynamic database for Earth mantle materials. Such a database aims at

  11. Investigating the structure and properties of Fen clusters: a tight-binding/density functional theory study

    NASA Astrophysics Data System (ADS)

    Bobadova-Parvanova, Petia; Horoi, Mihai; Jackson, Koblar; Srinivas, Sudha; Koehler, Christof; Seifert, Gotthard

    2001-03-01

    Combined density-functional tight-binding (DFTB) and density functional theory (DFT) calculations have been performed to investigate Fen clusters with n=2,4, 7, 10 and 13. A new single parent genetic algorithm (see Rata et al., Phys. Rev. Lett. 85, 546 (2000)) was used with the DFTB to search the cluster configuration space for candidate ground-state structures. Separate searches were conducted for different total spin states. The ten lowest-energy DFTB structures for each spin were studied further using the DFT. The performance of the DFTB model for Fe clusters will be discussed and the structures and properties of the lowest-lying structures will be presented and compared to recent experimental results.

  12. Dwarf galaxies in the coma cluster: Star formation properties and evolution

    NASA Astrophysics Data System (ADS)

    Hammer, Derek M.

    The infall regions of galaxy clusters are unique laboratories for studying the impact of environment on galaxy evolution. This intermediate region links the low-density field environment and the dense core of the cluster, and is thought to host recently accreted galaxies whose star formation is being quenched by external processes associated with the cluster. In this dissertation, we measure the star formation properties of galaxies at the infall region of the nearby rich cluster of galaxies, Coma. We rely primarily on Ultraviolet (UV) data owing to its sensitivity to recent star formation and we place more emphasis on the properties of dwarf galaxies. Dwarf galaxies are good tracers of external processes in clusters but their evolution is poorly constrained as they are intrinsically faint and hence more challenging to detect. We make use of deep GALEX far-UV and near-UV observations at the infall region of the Coma cluster. This area of the cluster has supporting photometric coverage at optical and IR wavelengths in addition to optical spectroscopic data that includes deep redshift coverage of dwarf galaxies in Coma. Our GALEX observations were the deepest exposures taken for a local galaxy cluster. The depth of these images required alternative data analysis techniques to overcome systematic effects that limit the default GALEX pipeline analysis. Specifically, we used a deblending method that improved detection efficiency by a factor of ˜2 and allowed reliable photometry a few magnitudes deeper than the pipeline catalog. We performed deep measurements of the total UV galaxy counts in our field that were used to measure the source confusion limit for crowded GALEX fields. The star formation properties of Coma members were studied for galaxies that span from starbursts to passive galaxies. Star-forming galaxies in Coma tend to have lower specific star formation rates, on average, as compared to field galaxies. We show that the majority of these galaxies are likely

  13. A comprehensive study of the structure and magnetic properties of Gd13 Cluster

    NASA Astrophysics Data System (ADS)

    Tao, Kun; Jena, Puru

    2013-03-01

    Several experimental and theoretical studies of Gd13 cluster have led to confusing results. While experimental studies using Stern-Gerlach technique yield different magnetic moments, theoretical studies provide different spin orientations and structures. We have carried out a comprehensive study of the structure-magnetic property relationship of Gd13 cluster by examining different isomers. Our calculations are based on density functional theory with GGA +U and takes into account spin-orbit interactions and spin canting. The cluster with icosahedra structure and collinear spins has the lowest energy irrespective of the level of theory used. However, the magnetic coupling between the central and surface atoms does depend upon the value of U. For U =0 the magnetic coupling in the ground state structure is antiferromagnetic between the central and surface atoms. The coupling changes to ferromagnetic when U >4. The effect of temperature on the observed magnetic moment is also studies using Monte Carlo simulation.

  14. Controlled synthesis and synergistic effects of graphene-supported PdAu bimetallic nanoparticles with tunable catalytic properties

    NASA Astrophysics Data System (ADS)

    Liu, Chang-Hai; Liu, Rui-Hua; Sun, Qi-Jun; Chang, Jian-Bing; Gao, Xu; Liu, Yang; Lee, Shuit-Tong; Kang, Zhen-Hui; Wang, Sui-Dong

    2015-03-01

    Graphene-supported bimetallic nanoparticles are promising nanocatalysts, which can show strong and tunable catalytic activity and selectivity. Herein room-temperature-ionic-liquid-assisted metal sputtering is utilized to synthesize PdAu bimetallic nanoparticles on graphene with bare surface, small size, high surface density and controlled Pd-to-Au ratio. This controllable synthetic approach is green-chemistry compatible and totally free of additives and byproducts. The supported PdAu nanoparticles show excellent catalytic capabilities for both oxidation and reduction reactions, strongly dependent on the Pd-to-Au ratio. A strong correlation among catalytic performance, bimetallic composition and charge redistribution in the PdAu nanoparticles has been demonstrated. The results suggest that sufficient Au d-holes appear to be significant to the catalysis of oxidation reaction, and a metallic Pd surface is critical to the catalysis of reduction reaction. By the present method, the bimetallic combination can be tailored for distinct types of catalytic reactions.Graphene-supported bimetallic nanoparticles are promising nanocatalysts, which can show strong and tunable catalytic activity and selectivity. Herein room-temperature-ionic-liquid-assisted metal sputtering is utilized to synthesize PdAu bimetallic nanoparticles on graphene with bare surface, small size, high surface density and controlled Pd-to-Au ratio. This controllable synthetic approach is green-chemistry compatible and totally free of additives and byproducts. The supported PdAu nanoparticles show excellent catalytic capabilities for both oxidation and reduction reactions, strongly dependent on the Pd-to-Au