WorldWideScience

Sample records for surface metal atoms

  1. Atomic Manipulation on Metal Surfaces

    Science.gov (United States)

    Ternes, Markus; Lutz, Christopher P.; Heinrich, Andreas J.

    Half a century ago, Nobel Laureate Richard Feynman asked in a now-famous lecture what would happen if we could precisely position individual atoms at will [R.P. Feynman, Eng. Sci. 23, 22 (1960)]. This dream became a reality some 30 years later when Eigler and Schweizer were the first to position individual Xe atoms at will with the probe tip of a low-temperature scanning tunneling microscope (STM) on a Ni surface [D.M. Eigler, E.K. Schweizer, Nature 344, 524 (1990)].

  2. Photoionization microscopy of hydrogen atom near a metal surface

    International Nuclear Information System (INIS)

    Yang Hai-Feng; Wang Lei; Liu Xiao-Jun; Liu Hong-Ping

    2011-01-01

    We have studied the ionization of Rydberg hydrogen atom near a metal surface with a semiclassical analysis of photoionization microscopy. Interference patterns of the electron radial distribution are calculated at different scaled energies above the classical saddle point and at various atom—surface distances. We find that different types of trajectories contribute predominantly to different manifolds in a certain interference pattern. As the scaled energy increases, the structure of the interference pattern evolves smoothly and more types of trajectories emerge. As the atom approaches the metal surface closer, there are more types of trajectories contributing to the interference pattern as well. When the Rydberg atom comes very close to the metal surface or the scaled energy approaches the zero field ionization energy, the potential induced by the metal surface will make atomic system chaotic. The results also show that atoms near a metal surface exhibit similar properties like the atoms in the parallel electric and magnetic fields. (atomic and molecular physics)

  3. Self-excitation of Rydberg atoms at a metal surface

    DEFF Research Database (Denmark)

    Bordo, Vladimir

    2017-01-01

    field of the metal surface acts as an active device that supports sustained atomic dipole oscillations, which generate, in their turn, an electromagnetic field. This phenomenon does not exploit stimulated emission and therefore does not require population inversion in atoms. An experiment with Rydberg......The novel effect of self-excitation of an atomic beam propagating above a metal surface is predicted and a theory is developed. Its underlying mechanism is positive feedback provided by the reflective surface for the atomic polarization. Under certain conditions the atomic beam flying in the near...... atoms in which this effect should be most pronounced is proposed and the necessary estimates are given....

  4. Mechanism of yttrium atom formation in electrothermal atomization from metallic and metal-carbide surfaces of a heated graphite atomizer in atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Wahab, H.S.; Chakrabarti, C.L.

    1981-01-01

    Mechanism of Y atom formation from pyrocoated graphite, tantalum and tungsten metal surfaces of a graphite tube atomizer has been studied and a mechanism for the formation for Y atoms is proposed for the first time. (author)

  5. Stripping scattering of fast atoms on surfaces of metal-oxide crystals and ultrathin films

    International Nuclear Information System (INIS)

    Blauth, David

    2010-01-01

    In the framework of the present dissertation the interactions of fast atoms with surfaces of bulk oxides, metals and thin films on metals were studied. The experiments were performed in the regime of grazing incidence of atoms with energies of some keV. The advantage of this scattering geometry is the high surface sensibility and thus the possibility to determine the crystallographic and electronic characteristics of the topmost surface layer. In addition to these experiments, the energy loss and the electron emission induced by scattered projectiles was investigated. The energy for electron emission and exciton excitation on Alumina/NiAl(110) and SiO 2 /Mo(112) are determined. By detection of the number of projectile induced emitted electrons as function of azimuthal angle for the rotation of the target surface, the geometrical structure of atoms forming the topmost layer of different adsorbate films on metal surfaces where determined via ion beam triangulation. (orig.)

  6. Dynamics of a Rydberg hydrogen atom near a metal surface in the electron-extraction scheme

    Energy Technology Data Exchange (ETDEWEB)

    Iñarrea, Manuel [Área de Física Aplicada, Universidad de La Rioja, Logroño (Spain); Lanchares, Víctor [Departamento de Matemáticas y Computación, Universidad de La Rioja, Logroño, La Rioja (Spain); Palacián, Jesús [Departamento de Ingeniería Matemática e Informática, Universidad Pública de Navarra, Pamplona (Spain); Pascual, Ana I. [Departamento de Matemáticas y Computación, Universidad de La Rioja, Logroño, La Rioja (Spain); Salas, J. Pablo, E-mail: josepablo.salas@unirioja.es [Área de Física Aplicada, Universidad de La Rioja, Logroño (Spain); Yanguas, Patricia [Departamento de Ingeniería Matemática e Informática, Universidad Pública de Navarra, Pamplona (Spain)

    2015-01-23

    We study the classical dynamics of a Rydberg hydrogen atom near a metal surface in the presence of a constant electric field in the electron-extraction situation [1], e.g., when the field attracts the electron to the vacuum. From a dynamical point of view, this field configuration provides a dynamics richer than in the usual ion-extraction scheme, because, depending on the values of field and the atom–surface distance, the atom can be ionized only towards the metal surface, only to the vacuum or to the both sides. The evolution of the phase space structure as a function of the atom–surface distance is explored in the bound regime of the atom. In the high energy regime, the ionization mechanism is also investigated. We find that the classical results of this work are in good agreement with the results obtained in the wave-packet propagation study carried out by So et al. [1]. - Highlights: • We study a classical hydrogen atom near a metal surface plus a electric field. • We explore the phase space structure as a function of the field strength. • We find most of the electronic orbits are oriented along the field direction. • We study the ionization of the atom for several atom–surface distances. • This classical study is in good agreement with the quantum results.

  7. Charge transfer and formation of reduced Ce3+ upon adsorption of metal atoms at the ceria (110) surface

    International Nuclear Information System (INIS)

    Nolan, Michael

    2012-01-01

    The modification of cerium dioxide with nanoscale metal clusters is intensely researched for catalysis applications, with gold, silver, and copper having been particularly well studied. The interaction of the metal cluster with ceria is driven principally by a localised interaction between a small number of metal atoms (as small as one) and the surface and understanding the fundamentals of the interaction of metal atoms with ceria surfaces is therefore of great interest. Much attention has been focused on the interaction of metals with the (111) surface of ceria, since this is the most stable surface and can be grown as films, which are probed experimentally. However, nanostructures exposing other surfaces such as (110) show high activity for reactions including CO oxidation and require further study; these nanostructures could be modified by deposition of metal atoms or small clusters, but there is no information to date on the atomic level details of metal-ceria interactions involving the (110) surface. This paper presents the results of density functional theory (DFT) corrected for on-site Coulomb interactions (DFT+U) calculations of the adsorption of a number of different metal atoms at an extended ceria (110) surface; the metals are Au, Ag, Cu, Al, Ga, In, La, Ce, V, Cr, and Fe. Upon adsorption all metals are oxidised, transferring electron(s) to the surface, resulting in localised surface distortions. The precise details depend on the identity of the metal atom. Au, Ag, Cu each transfer one electron to the surface, reducing one Ce ion to Ce 3+ , while of the trivalent metals, Al and La are fully oxidised, but Ga and In are only partially oxidised. Ce and the transition metals are also partially oxidised, with the number of reduced Ce ions possible in this surface no more than three per adsorbed metal atom. The predicted oxidation states of the adsorbed metal atoms should be testable in experiments on ceria nanostructures modified with metal atoms.

  8. Charge transfer and formation of reduced Ce3+ upon adsorption of metal atoms at the ceria (110) surface

    Science.gov (United States)

    Nolan, Michael

    2012-04-01

    The modification of cerium dioxide with nanoscale metal clusters is intensely researched for catalysis applications, with gold, silver, and copper having been particularly well studied. The interaction of the metal cluster with ceria is driven principally by a localised interaction between a small number of metal atoms (as small as one) and the surface and understanding the fundamentals of the interaction of metal atoms with ceria surfaces is therefore of great interest. Much attention has been focused on the interaction of metals with the (111) surface of ceria, since this is the most stable surface and can be grown as films, which are probed experimentally. However, nanostructures exposing other surfaces such as (110) show high activity for reactions including CO oxidation and require further study; these nanostructures could be modified by deposition of metal atoms or small clusters, but there is no information to date on the atomic level details of metal-ceria interactions involving the (110) surface. This paper presents the results of density functional theory (DFT) corrected for on-site Coulomb interactions (DFT+U) calculations of the adsorption of a number of different metal atoms at an extended ceria (110) surface; the metals are Au, Ag, Cu, Al, Ga, In, La, Ce, V, Cr, and Fe. Upon adsorption all metals are oxidised, transferring electron(s) to the surface, resulting in localised surface distortions. The precise details depend on the identity of the metal atom. Au, Ag, Cu each transfer one electron to the surface, reducing one Ce ion to Ce3+, while of the trivalent metals, Al and La are fully oxidised, but Ga and In are only partially oxidised. Ce and the transition metals are also partially oxidised, with the number of reduced Ce ions possible in this surface no more than three per adsorbed metal atom. The predicted oxidation states of the adsorbed metal atoms should be testable in experiments on ceria nanostructures modified with metal atoms.

  9. Inelastic electron scattering in aggregates of transition metal atoms on metal surfaces

    Science.gov (United States)

    Goldberg, E. C.; Flores, F.

    2017-09-01

    Inelastic spin excitations, as observed with a scanning tunneling microscope for Co/Co and Fe/Fe dimers on a Cu2N/Cu(100) surface, have been analyzed theoretically in this paper. In our approach, we use an extended ionic Hamiltonian for the magnetic atom that takes into account first, the role played by the first Hund rule in the atomic states, and second, the cotunneling processes associated with the atomic excitations and the tunneling conductance. This Hamiltonian is solved using the equation of motion method that yields the appropriate Green's functions allowing us to calculate the differential conductance, the inelastic atomic excitations, and possible Kondo resonances. We also analyze an ideal dimer with spin ½ in each atom and discuss the differences and similarities this model has with the Co-Co case.

  10. Surface modification of nanodiamond through metal free atom transfer radical polymerization

    Energy Technology Data Exchange (ETDEWEB)

    Zeng, Guangjian; Liu, Meiying; Shi, Kexin; Heng, Chunning; Mao, Liucheng; Wan, Qing; Huang, Hongye [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Deng, Fengjie, E-mail: fengjiedeng@aliyun.com [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Zhang, Xiaoyong, E-mail: xiaoyongzhang1980@gmail.com [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Wei, Yen, E-mail: weiyen@tsinghua.edu.cn [Department of Chemistry and the Tsinghua Center for Frontier Polymer Research, Tsinghua University, Beijing, 100084 (China)

    2016-12-30

    Highlights: • Surface modification of ND with water soluble and biocompatible polymers. • Functionalized ND through metal free surface initiated ATRP. • The metal free surface initiated ATRP is rather simple and effective. • The ND-poly(MPC) showed high dispersibility and desirable biocompatibility. - Abstract: Surface modification of nanodiamond (ND) with poly(2-methacryloyloxyethyl phosphorylcholine) [poly(MPC)] has been achieved by using metal free surface initiated atom transfer radical polymerization (SI-ATRP). The ATRP initiator was first immobilized on the surface of ND through direct esterification reaction between hydroxyl group of ND and 2-bromoisobutyryl bromide. The initiator could be employed to obtain ND-poly(MPC) nanocomposites through SI-ATRP using an organic catalyst. The final functional materials were characterized by {sup 1}H nuclear magnetic resonance, transmission electron microscopy, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy and thermo gravimetric analysis in detailed. All of these characterization results demonstrated that ND-poly(MPC) have been successfully obtained via metal free photo-initiated SI-ATRP. The ND-poly(MPC) nanocomposites shown enhanced dispersibility in various solvents as well as excellent biocompatibility. As compared with traditional ATRP, the metal free ATRP is rather simple and effective. More importantly, this preparation method avoided the negative influence of metal catalysts. Therefore, the method described in this work should be a promising strategy for fabrication of polymeric nanocomposites with great potential for different applications especially in biomedical fields.

  11. Atom-surface potentials and atom interferometry

    International Nuclear Information System (INIS)

    Babb, J.F.

    1998-01-01

    Long-range atom-surface potentials characterize the physics of many actual systems and are now measurable spectroscopically in deflection of atomic beams in cavities or in reflection of atoms in atomic fountains. For a ground state, spherically symmetric atom the potential varies as -1/R 3 near the wall, where R is the atom-surface distance. For asymptotically large distances the potential is weaker and goes as -1/R 4 due to retardation arising from the finite speed of light. This diminished interaction can also be interpreted as a Casimir effect. The possibility of measuring atom-surface potentials using atomic interferometry is explored. The particular cases studied are the interactions of a ground-state alkali-metal atom and a dielectric or a conducting wall. Accurate descriptions of atom-surface potentials in theories of evanescent-wave atomic mirrors and evanescent wave-guided atoms are also discussed. (author)

  12. Reversal of atomic contrast in scanning probe microscopy on (111) metal surfaces

    Czech Academy of Sciences Publication Activity Database

    Ondráček, Martin; González, C.; Jelínek, Pavel

    2012-01-01

    Roč. 24, 08 (2012), 084003/1-084003/7 ISSN 0953-8984 R&D Projects: GA ČR(CZ) GPP204/11/P578; GA ČR GAP204/10/0952; GA ČR GA202/09/0545; GA MŠk(CZ) ME10076 Grant - others:AVČR(CZ) M100100904 Institutional research plan: CEZ:AV0Z10100521 Keywords : atomic force microscopy * metallic surfaces * atomic contrast * scanning tunneling microscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.355, year: 2012 http://iopscience.iop.org/0953-8984/24/8/084003

  13. Metals on graphene and carbon nanotube surfaces: From mobile atoms to atomtronics to bulk metals to clusters and catalysts

    KAUST Repository

    Sarkar, Santanu C.

    2014-01-14

    In this Perspective, we present an overview of recent fundamental studies on the nature of the interaction between individual metal atoms and metal clusters and the conjugated surfaces of graphene and carbon nanotube with a particular focus on the electronic structure and chemical bonding at the metal-graphene interface. We discuss the relevance of organometallic complexes of graphitic materials to the development of a fundamental understanding of these interactions and their application in atomtronics as atomic interconnects, high mobility organometallic transistor devices, high-frequency electronic devices, organometallic catalysis (hydrogen fuel generation by photocatalytic water splitting, fuel cells, hydrogenation), spintronics, memory devices, and the next generation energy devices. We touch on chemical vapor deposition (CVD) graphene grown on metals, the reactivity of its surface, and its use as a template for asymmetric graphene functionalization chemistry (ultrathin Janus discs). We highlight some of the latest advances in understanding the nature of interactions between metals and graphene surfaces from the standpoint of metal overlayers deposited on graphene and SWNT thin films. Finally, we comment on the major challenges facing the field and the opportunities for technological applications. © 2013 American Chemical Society.

  14. Surface structures from low energy electron diffraction: Atoms, small molecules and an ordered ice film on metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Materer, Nicholas F. [Univ. of California, Berkeley, CA (United States)

    1995-09-01

    We investigated the surface bonding of various adsorbates (0, S, C2H3 and NO) along with the resulting relaxation of the Pt(111) surface using low energy electron diffiraction (LEED). LEED experiments have been performed on these ordered overlayers along with theoretical structural analysis using automated tensor LEED (ATLEED). The resulting surface structures of these ordered overlayers exhibit similar adsorbate-induced relaxations. In all cases the adsorbate occupies the fcc hollow site and induces an approximately 0.1 A buckling of the metal surface. The three metal atoms directly bonded to the adsorbate are ``pulled`` out of the surface and the metal atom that is not bound to the adsorbate is `pushed`` inward. In order to understand the reliability of such details, we have carried out a comprehensive study of various non-structural parameters used in a LEED computation. We also studied the adsorption of water on the Pt(lll) surface. We ordered an ultra thin ice film on this surface. The film`s surface is found to be the (0001) face of hexagonal ice. This surface is apparently terminated by a full-bilayer, in which the uppermost water molecules have large vibrational amplitudes even at temperatures as low as 90 K. We examined two other metal surfaces besides Pt(111): Ni(111) and Fe(lll). On Ni(111), we have studied the surface under a high coverage of NO. On both Ni(111) and Pt(111) NO molecules occupy the hollow sites and the N-0 bond distances are practically identical. The challenging sample preparation of an Fe(111) surface has been investigated and a successful procedure has been obtained. The small interlayer spacing found on Fe(111) required special treatment in the LEED calculations. A new ATLEED program has been developed to handle this surface.

  15. Surface modification of nanodiamond through metal free atom transfer radical polymerization

    Science.gov (United States)

    Zeng, Guangjian; Liu, Meiying; Shi, Kexin; Heng, Chunning; Mao, Liucheng; Wan, Qing; Huang, Hongye; Deng, Fengjie; Zhang, Xiaoyong; Wei, Yen

    2016-12-01

    Surface modification of nanodiamond (ND) with poly(2-methacryloyloxyethyl phosphorylcholine) [poly(MPC)] has been achieved by using metal free surface initiated atom transfer radical polymerization (SI-ATRP). The ATRP initiator was first immobilized on the surface of ND through direct esterification reaction between hydroxyl group of ND and 2-bromoisobutyryl bromide. The initiator could be employed to obtain ND-poly(MPC) nanocomposites through SI-ATRP using an organic catalyst. The final functional materials were characterized by 1H nuclear magnetic resonance, transmission electron microscopy, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy and thermo gravimetric analysis in detailed. All of these characterization results demonstrated that ND-poly(MPC) have been successfully obtained via metal free photo-initiated SI-ATRP. The ND-poly(MPC) nanocomposites shown enhanced dispersibility in various solvents as well as excellent biocompatibility. As compared with traditional ATRP, the metal free ATRP is rather simple and effective. More importantly, this preparation method avoided the negative influence of metal catalysts. Therefore, the method described in this work should be a promising strategy for fabrication of polymeric nanocomposites with great potential for different applications especially in biomedical fields.

  16. Atomic structure of the adsorption of transition metals on silicon surfaces

    International Nuclear Information System (INIS)

    Cocoletzi, G.H.; Takeuchi, N.

    2007-01-01

    Full text: Solid state devices are useful for their high sensitivity in a small volume. Applications of such devices as dose materials include semi-conducting dose-rate, and dose-reading measuring devices. Transition metals (TM) have electronic and atomic properties similar to those of rare earth elements when they are adsorbed on silicon surfaces. The interfaces of transition metals silicides with Si (111) have very small lattice mismatches, sharp interfaces, and low Schottky barrier, making them ideal in electronic devices, such as infrared detectors and rectifying contacts. In this work we shall describe our first principles total energy calculations to investigate structural properties of bulk ScSi and YSi, the two dimensional arrangement of ScSi 2 and YSi 2 on the Si(111) surface, and the growth of a few layers of ScSi 1.7 and YSi 1.7 on the Si(111) surface. Our calculated bulk structural parameters are in excellent agreement with experimental values. It will be shown that one monolayer of a TM on Si( l l 1) yields a two dimensional phase with (lxl) periodicity consisting of a layer of TM atoms on T4 sites and a Si bilayer on top. This double layer of Si atoms is very close to ideal Si(111)-(1x1) surface, but rotated 180 with respect to the rest of the crystal. More layers of TM silicide epitaxially grown on Si(l 11) result in a hexagonal structure similar to bulk ScSi2 and YSi2: graphite-like Si planes (with vacancies) intercalated with TM planes, and forming a (√3x√3) arrangement with a ScSi 1.7 and YSi 1.7 stoichiometry. The top Si layer does not contain vacancies and it does not present a graphite-like structure, but forms a bilayer arrangement as in bulk Si. (Author)

  17. Atomic structure of the adsorption of transition metals on silicon surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Cocoletzi, G.H. [IF-BUAP, 72000 Puebla (Mexico); Takeuchi, N. [CCMC-UNAM, Ensenada, BCN (Mexico)

    2007-07-01

    Full text: Solid state devices are useful for their high sensitivity in a small volume. Applications of such devices as dose materials include semi-conducting dose-rate, and dose-reading measuring devices. Transition metals (TM) have electronic and atomic properties similar to those of rare earth elements when they are adsorbed on silicon surfaces. The interfaces of transition metals silicides with Si (111) have very small lattice mismatches, sharp interfaces, and low Schottky barrier, making them ideal in electronic devices, such as infrared detectors and rectifying contacts. In this work we shall describe our first principles total energy calculations to investigate structural properties of bulk ScSi and YSi, the two dimensional arrangement of ScSi{sub 2} and YSi{sub 2} on the Si(111) surface, and the growth of a few layers of ScSi{sub 1.7} and YSi{sub 1.7} on the Si(111) surface. Our calculated bulk structural parameters are in excellent agreement with experimental values. It will be shown that one monolayer of a TM on Si( l l 1) yields a two dimensional phase with (lxl) periodicity consisting of a layer of TM atoms on T4 sites and a Si bilayer on top. This double layer of Si atoms is very close to ideal Si(111)-(1x1) surface, but rotated 180 with respect to the rest of the crystal. More layers of TM silicide epitaxially grown on Si(l 11) result in a hexagonal structure similar to bulk ScSi2 and YSi2: graphite-like Si planes (with vacancies) intercalated with TM planes, and forming a ({radical}3x{radical}3) arrangement with a ScSi{sub 1.7} and YSi{sub 1.7} stoichiometry. The top Si layer does not contain vacancies and it does not present a graphite-like structure, but forms a bilayer arrangement as in bulk Si. (Author)

  18. Stripping scattering of fast atoms on surfaces of metal-oxide crystals and ultrathin films; Streifende Streuung schneller Atome an Oberflaechen von Metalloxid-Kristallen und ultraduennen Filmen

    Energy Technology Data Exchange (ETDEWEB)

    Blauth, David

    2010-03-11

    In the framework of the present dissertation the interactions of fast atoms with surfaces of bulk oxides, metals and thin films on metals were studied. The experiments were performed in the regime of grazing incidence of atoms with energies of some keV. The advantage of this scattering geometry is the high surface sensibility and thus the possibility to determine the crystallographic and electronic characteristics of the topmost surface layer. In addition to these experiments, the energy loss and the electron emission induced by scattered projectiles was investigated. The energy for electron emission and exciton excitation on Alumina/NiAl(110) and SiO{sub 2}/Mo(112) are determined. By detection of the number of projectile induced emitted electrons as function of azimuthal angle for the rotation of the target surface, the geometrical structure of atoms forming the topmost layer of different adsorbate films on metal surfaces where determined via ion beam triangulation. (orig.)

  19. Adsorption of Atoms of 3 d Metals on the Surfaces of Aluminum and Magnesium Oxide Films

    Science.gov (United States)

    Ramonova, A. G.; Kibizov, D. D.; Kozyrev, E. N.; Zaalishvili, V. B.; Grigorkina, G. S.; Fukutani, K.; Magkoev, T. T.

    2018-01-01

    The adsorption and formation of submonolayer structures of Ti, Cr, Fe, Ni, Cu on the surfaces of aluminum and magnesium oxide films formed on Mo(110) under ultrahigh vacuum conditions are studied via X-ray, ultraviolet photo-, and Auger electron spectroscopy (XPS, UVES, AES); spectroscopy of energy losses of high-resolution electrons (SELHRE); spectroscopy of the backscattering of low-energy ions (SBSLEI); infrared absorption spectroscopy (IAS); and the diffraction of slow electrons (DSE). Individual atoms and small clusters of all the investigated metals deposited on oxides acquire a positive charge, due presumably to interaction with surface defects. As the concentration of adatoms increases when the adsorption centers caused by defects are filled, charge transfer from adatoms to substrates is reduced. This is accompanied by further depolarization caused by the lateral interaction of adatoms.

  20. Assembling three-dimensional nanostructures on metal surfaces with a reversible vertical single-atom manipulation: A theoretical modeling

    International Nuclear Information System (INIS)

    Yang Tianxing; Ye Xiang; Huang Lei; Xie Yiqun; Ke Sanhuang

    2012-01-01

    Highlights: ► We simulate the reversible vertical single-atom manipulations on several metal surfaces. ► We propose a method to predict whether a reversible vertical single-atom manipulation can be successful on several metal surfaces. ► A 3-dimensional Ni nanocluster is assembled on the Ni(1 1 1) surface using a Ni trimer-apex tip. - Abstract: We propose a theoretical model to show that pulling up an adatom from an atomic step requires a weaker force than from the flat surfaces of Al(0 0 1), Ni(1 1 1), Pt(1 1 0) and Au(1 1 0). Single adatom in the atomic step can be extracted vertically by a trimer-apex tip while can be released to the flat surface. This reversible vertical manipulation can then be used to fabricate a supported three-dimensional (3D) nanostructure on the Ni(1 1 1) surface. The present modeling can be used to predict whether the reversible vertical single-atom manipulation and thus the assembling of 3D nanostructures can be achieved on a metal surface.

  1. Effect of local metal microstructure on adsorption on bimetallic surfaces: Atomic nitrogen on Ni/Pt(111)

    Science.gov (United States)

    Guo, Wei; Vlachos, Dionisios G.

    2013-05-01

    The adsorption of atomic nitrogen on Ni/Pt(111) surface bimetallics has been investigated as a function of the local microstructure of Ni and Pt atoms via density functional theory (DFT) calculations. Microstructures include surface and subsurface Ni atoms on Pt(111) as limiting cases, and also small clusters of Ni in the first and/or second layer of Pt. It is shown that the binding energy of N can be approximated as a perturbation from that on the host metal (Pt) with a linear short-ranged correction from the guest metal (Ni) that accounts for the coordination environment of nitrogen up to the 3rd nearest Ni neighbor. This model is rationalized with the d-band center theory. Coverage effects are also included. The model can be parameterized with a limited number of DFT calculations and applied to other bimetallic catalysts to estimate the coverage dependent binding energy on complex metal microstructures.

  2. Friction of atomically stepped surfaces

    NARCIS (Netherlands)

    Dikken, R.J.; Thijsse, B.J.; Nicola, L.

    2017-01-01

    The friction behavior of atomically stepped metal surfaces under contact loading is studied using molecular dynamics simulations. While real rough metal surfaces involve roughness at multiple length scales, the focus of this paper is on understanding friction of the smallest scale of roughness:

  3. Stabilizing small molecules on metal oxide surfaces using atomic layer deposition.

    Science.gov (United States)

    Hanson, Kenneth; Losego, Mark D; Kalanyan, Berç; Parsons, Gregory N; Meyer, Thomas J

    2013-10-09

    Device lifetimes and commercial viability of dye-sensitized solar cells (DSSCs) and dye-sensitized photoelectrosynthesis cells (DSPECs) are dependent on the stability of the surface bound molecular chromophores and catalysts. Maintaining the integrity of the solution-metal oxide interface is especially challenging in DSPECs for water oxidation where it is necessary to perform high numbers of turnovers, under irradiation in an aqueous environment. In this study, we describe the atomic layer deposition (ALD) of TiO2 on nanocrystalline TiO2 prefunctionalized with the dye molecule [Ru(bpy)2(4,4'-(PO3H2)bpy)](2+) (RuP) as a strategy to stabilize surface bound molecules. The resulting films are over an order of magnitude more photostable than untreated films and the desorption rate constant exponentially decreases with increased thickness of ALD TiO2 overlayers. However, the injection yield for TiO2-RuP with ALD TiO2 also decreases with increasing overlayer thickness. The combination of decreased injection yield and 95% quenched emission suggests that the ALD TiO2 overlayer acts as a competitive electron acceptor from RuP*, effectively nonproductively quenching the excited state. The ALD TiO2 also increases back electron transfer rates, relative to the untreated film, but is independent of overlayer thickness. The results for TiO2-RuP with an ALD TiO2 overlayer are compared with similar films having ALD Al2O3 overlayers.

  4. Visible Light-Induced Metal Free Surface Initiated Atom Transfer Radical Polymerization of Methyl Methacrylate on SBA-15

    Directory of Open Access Journals (Sweden)

    Liang Ma

    2017-02-01

    Full Text Available Surface-initiated atom transfer radical polymerization (SI-ATRP is one of the most versatile techniques to modify the surface properties of materials. Recent developed metal-free SI-ATRP makes such techniques more widely applicable. Herein photo-induced metal-free SI-ATRP of methacrylates, such as methyl methacrylate, N-isopropanyl acrylamide, and N,N-dimethylaminoethyl methacrylate, on the surface of SBA-15 was reported to fabricate organic-inorganic hybrid materials. A SBA-15-based polymeric composite with an adjustable graft ratio was obtained. The structure evolution during the SI-ATRP modification of SBA-15 was monitored and verified by FT-IR, XPS, TGA, BET, and TEM. The obtained polymeric composite showed enhanced adsorption ability for the model compound toluene in aqueous conditions. This procedure provides a low-cost, readily available, and easy modification method to synthesize polymeric composites without the contamination of metal.

  5. Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: a trend study of surface electronic factors

    DEFF Research Database (Denmark)

    Vojvodic, Aleksandra; Ruberto, C.; Lundqvist, Bengt

    2010-01-01

    This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMCs) in NaCl structure by means of density-functional theory calculations. The investigated substrates are the TM-terminated TMC(111) surfaces, of interest because of the presence of different types......, surface relaxations, Bader charges, and surface-localized densities of states (DOSs). Detailed comparisons between surface and bulk DOSs reveal the existence of transition-metal localized SRs (TMSRs) in the pseudogap and of several C-localized SRs (CSRs) in the upper valence band on all considered TMC(111......) surfaces. The spatial extent and the dangling bond nature of these SRs are supported by real-space analyses of the calculated Kohn-Sham wavefunctions. Then, atomic and molecular adsorption energies, geometries, and charge transfers are presented. An analysis of the adsorbate-induced changes in surface DOSs...

  6. Highly Dense Isolated Metal Atom Catalytic Sites

    DEFF Research Database (Denmark)

    Chen, Yaxin; Kasama, Takeshi; Huang, Zhiwei

    2015-01-01

    -ray diffraction. A combination of electron microscopy images with X-ray absorption spectra demonstrated that the silver atoms were anchored on five-fold oxygen-terminated cavities on the surface of the support to form highly dense isolated metal active sites, leading to excellent reactivity in catalytic oxidation......Atomically dispersed noble-metal catalysts with highly dense active sites are promising materials with which to maximise metal efficiency and to enhance catalytic performance; however, their fabrication remains challenging because metal atoms are prone to sintering, especially at a high metal...... loading. A dynamic process of formation of isolated metal atom catalytic sites on the surface of the support, which was achieved starting from silver nanoparticles by using a thermal surface-mediated diffusion method, was observed directly by using in situ electron microscopy and in situ synchrotron X...

  7. Nature of the chemical bond between metal atoms and oxide surfaces: new evidences from spin density studies of K atoms on alkaline earth oxides.

    Science.gov (United States)

    Chiesa, Mario; Giamello, Elio; Di Valentin, Cristiana; Pacchioni, Gianfranco; Sojka, Zbigniew; Van Doorslaer, Sabine

    2005-12-07

    We have studied the interaction of K atoms with the surface of polycrystalline alkaline-earth metal oxides (MgO, CaO, SrO) by means of CW- and Pulsed-EPR, UV-Vis-NIR spectroscopies and DFT cluster model calculations. The K adsorption site is proposed to be an anionic reverse corner formed at the intersection of two steps, where K binds by more than 1 eV, resulting in thermally stable species up to about 400 K. The bonding has small covalent and large polarization contributions, and the K atom remains neutral, with one unpaired electron in the valence shell. The interaction results in strong modifications of the K electronic wave function which are directly reflected by the hyperfine coupling constant, (K)a(iso). This is found to be a very efficient "probe" to measure the degree of metal-oxide interaction which directly depends on the substrate basicity. These results provide an original and general model of the early stages of the metal-support interaction in the case of ionic oxides.

  8. Ab initio study of the atomic motion in liquid metal surfaces: comparison with Lennard-Jones systems

    International Nuclear Information System (INIS)

    Gonzalez, Luis E; Gonzalez, David J

    2006-01-01

    It is established that liquid metals exhibit surface layering at the liquid-vapour interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of the vapour. First principles molecular dynamics simulations of the free liquid surface of several liquid metals (Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl and Si), and the Na 3 K 7 alloy near their triple points have been performed in order to study the atomic motion at the interface, mainly at the outer layer. Comparison with the results of classical molecular dynamics simulations of a Lennard-Jones system shows interesting differences and similarities. The probability distribution function of the time of residence in a layer shows a peak at very short times and a long-lasting tail. The mean residence time in a layer increases when approaching the interfacial region, slightly in the Lennard-Jones system but strongly in the metallic systems. The motion within the layers, parallel to the interface, can be described as diffusion enhanced (strongly in the case of the outermost layer) with respect to the bulk, for both types of systems, despite its reduced dimensionality in metals

  9. Relationships between the distribution of O atoms on partially oxidized metal (Al, Ag, Cu, Ti, Zr, Hf) surfaces and the adsorption energy: A density-functional theory study

    Science.gov (United States)

    Houska, J.; Kozak, T.

    2017-06-01

    We investigate the oxidation of selected metal (Al, Ag, Cu, Ti, Zr, and Hf) surfaces by the density functional theory. We go through a wide range of (233 per metal) distributions of O atoms on a partially oxidized metal surface. First, we focus on the qualitative information whether the preferred distribution of O atoms is heterogeneous (stoichiometric oxide + metal) or homogeneous (substoichiometric oxide). We find that the former is energetically preferred, e.g., for Al, while the latter is energetically preferred, e.g., for Ti, Zr, and Hf. Second, we provide the quantitative values of adsorption energies corresponding to the energetically preferred O atom distributions for various partial coverages of various metals by O. Third, we discuss and show an example of implications of the aforementioned findings for the understanding and simulations of sputtering.

  10. Atomic O and H exposure of C-covered and oxidezed d-metal surfaces

    NARCIS (Netherlands)

    Tsarfati, T.; Tsarfati, T.; Zoethout, E.; van de Kruijs, Robbert Wilhelmus Elisabeth; Bijkerk, Frederik

    2009-01-01

    Carbon coverage, oxidation and reduction of Au, Pt, Pd, Rh, Cu, Ru, Ni and Co layers of 1.5 nm thickness on Mo have been characterized with ARPES and desorption spectroscopy upon exposure to thermal H and O radicals. We observe that only part of the carbon species is chemically eroded by atomic H

  11. Atomic O and H exposure of C-covered and oxidized d-metal surfaces

    NARCIS (Netherlands)

    T. Tsarfati,; Zoethout, E.; van de Kruijs, R. W. E.; F. Bijkerk,

    2009-01-01

    Carbon coverage, oxidation and reduction of Au, Pt, Pd, Rh, Cu, Ru, Ni and Co layers of 1.5 nm thickness on Mo have been characterized with ARPES and desorption spectroscopy upon exposure to thermal H and O radicals. We observe that only part of the carbon species is chemically eroded by atomic H

  12. Atomic probes of surface structure and dynamics

    International Nuclear Information System (INIS)

    Heller, E.J.; Jonsson, H.

    1992-01-01

    Progress for the period Sept. 15, 1992 to Sept. 14, 1993 is discussed. Semiclassical methods that will allow much faster and more accurate three-dimensional atom--surface scattering calculations, both elastic and inelastic, are being developed. The scattering of He atoms from buckyballs is being investigated as a test problem. Somewhat more detail is given on studies of He atom scattering from defective Pt surfaces. Molecular dynamics simulations of He + and Ar + ion sputtering of Pt surfaces are also being done. He atom scattering from Xe overlayers on metal surfaces and the thermalized dissociation of H 2 on Cu(110) are being studied. (R.W.R.) 64 refs

  13. Surface polyPEGylation of Eu{sup 3+} doped luminescent hydroxyapatite nanorods through the combination of ligand exchange and metal free surface initiated atom transfer radical polymerization

    Energy Technology Data Exchange (ETDEWEB)

    Zeng, Guangjian; Liu, Meiying [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Heng, Chunning [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Shaanxi Key Laboratory of Degradable Biomedical Materials, Shaanxi R& D Center of Biomaterials and Fermentation Engineering, School of Chemical and Engineering, Northwest University, Xi’an 710069 (China); Huang, Qiang; Mao, Liucheng; Huang, Hongye [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Hui, Junfeng [Shaanxi Key Laboratory of Degradable Biomedical Materials, Shaanxi R& D Center of Biomaterials and Fermentation Engineering, School of Chemical and Engineering, Northwest University, Xi’an 710069 (China); Deng, Fengjie, E-mail: fengjiedeng@aliyun.com [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Zhang, Xiaoyong, E-mail: xiaoyongzhang1980@gmail.com [Department of Chemistry, Nanchang University, 999 Xuefu Avenue, Nanchang 330031 (China); Wei, Yen, E-mail: weiyen@tsinghua.edu.cn [Department of Chemistry and The Tsinghua Center for Frontier Polymer Research, Tsinghua University, Beijing 100084 (China)

    2017-03-31

    Highlights: • Surface modification of HAp nanorods through the combination of ligand exchange reaction and metal free SI-ATRP. • HAp-polyPEGMA displayed high water dispersibility, good biocompatibility and biological imaging capability. • Metal free ATRP can overcome the toxic and fluorescence quenching effects of metal catalysts of conventional ATRP. - Abstract: The Eu{sup 3+} doped luminescent hydroxyapatite (HAp) nanorods with uniform size and morphology can be synthesized by hydrothermal route. However, these HAp nanorods are coated by hydrophobic oleylamine, which makes them difficult to be dispersed in aqueous solution and impede their biomedical applications. In this work, Eu{sup 3+} doped luminescent polymers functionalized HAp nanorods were prepared through the combination of ligand exchange reaction and metal free surface initiated atom transfer radical polymerization (ATRP) method. In this procedure, the amino group functionalized HAp nanorods were first prepared by ligand exchange reaction using adenosine monophosphate (AMP) as ligand. Then the Br-containing initiators (HAp-Br) were introduced onto the surface of HAp-AMP nanorods through the amidation reaction. Finally, polymers functionalized HAp nanorods were prepared by metal free ATRP method using poly(ethylene glycol) methacrylate (PEGMA) as monomer and 10-phenylphenothiazine (PTH) as organic photocatalyst. The properties of these obtained HAp nanocomposites (HAP-polyPEGMA nanorods) were characterized by means of transmission electron microscopy, Fourier transformed infrared spectroscopy, X-ray photoelectron spectroscopy and thermogravimetric analysis in detail. The cell imaging of these HAP-polyPEGMA nanorods was examined using laser scanning confocal microscope to evaluate their biomedical applications. We demonstrated for the first time that hydrophobic luminescent HAp nanorods can be functionalized with polyPEGMA through the combination of ligand exchange reaction and metal free surface

  14. A stable metal-organic framework with suitable pore sizes and rich uncoordinated nitrogen atoms on the internal surface of micropores for highly efficient CO2 capture

    NARCIS (Netherlands)

    Bao, S.J.; Krishna, R.; He, Y.B.; Qin, J.S.; Su, Z.M.; Li, S.L.; Xie, W.; Du, D.Y.; He, W.W.; Zhang, S.R.; Lan, Y.Q.

    2015-01-01

    An air-stable tetrazolate-containing framework, [ZN(2)L(2)]center dot 2DMF (NENU-520, H2L = 4-(1H-tetrazole-5-yl) biphenyl-4-carboxylic acid), with uncoordinated N atoms on its internal surface was solvothermally synthesized and structurally characterized. This metal-organic framework (MOF)

  15. Chain formation of metal atoms

    DEFF Research Database (Denmark)

    Bahn, Sune Rastad; Jacobsen, Karsten Wedel

    2001-01-01

    The possibility of formation of single-atomic chains by manipulation of nanocontacts is studied for a selection of metals (Ni, Pd, Pt, Cu, Ag, Au). Molecular dynamics simulations show that the tendency for chain formation is strongest for Au and Pt. Density functional theory calculations indicate...... that the metals which form chains exhibit pronounced many-atom interactions with strong bonding in low coordinated systems....

  16. Thin Metallic Films from Solvated Metal Atoms.

    Science.gov (United States)

    1987-07-14

    research has developed over the past two decades that deals with the generation of atoms of metals (by metal evaporation, and the interaction of these...Departamento de Quimica , Universidad de Concepcion, Cassilla 3-:, c oncepcion, Chile. -I{ - ~ *~.’JS*~M 4 .~4\\ 821 19 the gold particles were negatively...flocculation were observed, as shown in table a Generally about 0.1 g In was Suspended in 100-200 nl solvent. Several approacies to characterization of

  17. Transition metal atoms pathways on rutile TiO2 (110) surface: Distribution of Ti3+ states and evidence of enhanced peripheral charge accumulation

    Science.gov (United States)

    Cai, Yongqing; Bai, Zhaoqiang; Chintalapati, Sandhya; Zeng, Qingfeng; Feng, Yuan Ping

    2013-04-01

    Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects the catalytic activity and the thermal stability of the deposited nanoparticles on the surface. Herein, systematic spin-polarized density functional and HSE06 calculations are performed to evaluate the adsorption, diffusion, and charge state of several transition metal monomers on both stoichiometric and reduced rutile TiO2 (110) surface. Although the presence of oxygen vacancy (Ov) increases the binding of Au, Pt and Pd on the surface, it weakens the interaction thus enhancing the diffusion for Fe, Co, Ni, Ag, and Cu adatoms on the surface. For pristine reduced surface, only a small portion (around 5%) of the excess electrons occupy the topmost surface, which are mainly delocalized at the second nearest and third nearest fivefold coordinated Ti (Ti5c) atoms. Excess electrons populating at the Ti5c atoms on the basal plane can be transferred to strongly electronegative adsorbates like Au and Pt thus enabling a moderate adsorption at this site, whereas no stable adsorption is found for other less electronegative transition metal adatoms (Ag, Cu, Fe, Co, Ni, and Pd) on the reduced surface and for all the adatoms on stoichiometric surface. This result clarifies the origin of the experimental observation of the adsorption of O2 and CO molecules at Ti5c sites in connection with charge transfer. In addition, the spatial redistribution of the excess electrons around the Ov upon the adsorption of the monomers is thoroughly examined. Our finding of an accumulation of excess electrons at the Ti5c sites around the monomers explains the critical role of the perimeter interface of the deposited nanoparticles in promoting the adsorption and activation of reactants observed in experiments.

  18. PREFACE: Atom-surface scattering Atom-surface scattering

    Science.gov (United States)

    Miret-Artés, Salvador

    2010-08-01

    It has been a privilege and a real pleasure to organize this special issue or festschrift in the general field of atom-surface scattering (and its interaction) in honor of J R Manson. This is a good opportunity and an ideal place to express our deep gratitude to one of the leaders in this field for his fundamental and outstanding scientific contributions. J R Manson, or Dick to his friends and colleagues, is one of the founding fathers, together with N Cabrera and V Celli, of the 'Theory of surface scattering and detection of surface phonons'. This is the title of the very well-known first theoretical paper by Dick published in Physical Review Letters in 1969. My first meeting with Dick was around twenty years ago in Saclay. J Lapujoulade organized a small group seminar about selective adsorption resonances in metal vicinal surfaces. We discussed this important issue in surface physics and many other things as if we had always known each other. This familiarity and warm welcome struck me from the very beginning. During the coming years, I found this to be a very attractive aspect of his personality. During my stays in Göttingen, we had the opportunity to talk widely about science and life at lunch or dinner time, walking or cycling. During these nice meetings, he showed, with humility, an impressive cultural background. It is quite clear that his personal opinions about history, religion, politics, music, etc, come from considering and analyzing them as 'open dynamical systems'. In particular, with good food and better wine in a restaurant or at home, a happy cheerful soirée is guaranteed with him, or even with only a good beer or espresso, and an interesting conversation arises naturally. He likes to listen before speaking. Probably not many people know his interest in tractors. He has an incredible collection of very old tractors at home. In one of my visits to Clemson, he showed me the collection, explaining to me in great detail, their technical properties

  19. Atomic bonding between metal and graphene

    KAUST Repository

    Wang, Hongtao

    2013-03-07

    To understand structural and chemical properties of metal-graphene composites, it is crucial to unveil the chemical bonding along the interface. We provide direct experimental evidence of atomic bonding between typical metal nano structures and graphene, agreeing well with density functional theory studies. Single Cr atoms are located in the valleys of a zigzag edge, and few-atom ensembles preferentially form atomic chains by self-assembly. Low migration barriers lead to rich dynamics of metal atoms and clusters under electron irradiation. We demonstrate no electron-instigated interaction between Cr clusters and pristine graphene, though Cr has been reported to be highly reactive to graphene. The metal-mediated etching is a dynamic effect between metal clusters and pre-existing defects. The resolved atomic configurations of typical nano metal structures on graphene offer insight into modeling and simulations on properties of metal-decorated graphene for both catalysis and future carbon-based electronics. © 2013 American Chemical Society.

  20. Cold atoms close to surfaces

    DEFF Research Database (Denmark)

    Krüger, Peter; Wildermuth, Stephan; Hofferberth, Sebastian

    2005-01-01

    Microscopic atom optical devices integrated on atom chips allow to precisely control and manipulate ultra-cold (T atoms and Bose-Einstein condensates (BECs) close to surfaces. The relevant energy scale of a BEC is extremely small (down to ... be utilized as a sensor for variations of the potential energy of the atoms close to the surface. Here we describe how to use trapped atoms as a measurement device and analyze the performance and flexibility of the field sensor. We demonstrate microscopic magnetic imaging with simultaneous high spatial...... variations of the current flow direction, resulting from local properties of the wire. These disorder potentials found near lithographically fabricated wires are two orders of magnitude smaller than those measured close to electroplated conductors....

  1. Atomically flat single terminated oxide substrate surfaces

    Science.gov (United States)

    Biswas, Abhijit; Yang, Chan-Ho; Ramesh, Ramamoorthy; Jeong, Yoon H.

    2017-05-01

    Scientific interest in atomically controlled layer-by-layer fabrication of transition metal oxide thin films and heterostructures has increased intensely in recent decades for basic physics reasons as well as for technological applications. This trend has to do, in part, with the coming post-Moore era, and functional oxide electronics could be regarded as a viable alternative for the current semiconductor electronics. Furthermore, the interface of transition metal oxides is exposing many new emergent phenomena and is increasingly becoming a playground for testing new ideas in condensed matter physics. To achieve high quality epitaxial thin films and heterostructures of transition metal oxides with atomically controlled interfaces, one critical requirement is the use of atomically flat single terminated oxide substrates since the atomic arrangements and the reaction chemistry of the topmost surface layer of substrates determine the growth and consequent properties of the overlying films. Achieving the atomically flat and chemically single terminated surface state of commercially available substrates, however, requires judicious efforts because the surface of as-received substrates is of chemically mixed nature and also often polar. In this review, we summarize the surface treatment procedures to accomplish atomically flat surfaces with single terminating layer for various metal oxide substrates. We particularly focus on the substrates with lattice constant ranging from 4.00 Å to 3.70 Å, as the lattice constant of most perovskite materials falls into this range. For materials outside the range, one can utilize the substrates to induce compressive or tensile strain on the films and explore new states not available in bulk. The substrates covered in this review, which have been chosen with commercial availability and, most importantly, experimental practicality as a criterion, are KTaO3, REScO3 (RE = Rare-earth elements), SrTiO3, La0.18Sr0.82Al0.59Ta0.41O3 (LSAT), Nd

  2. Helium atom scattering from surfaces

    CERN Document Server

    1992-01-01

    High resolution helium atom scattering can be applied to study a number of interesting properties of solid surfaces with great sensitivity and accuracy. This book treats in detail experimental and theoretical aspects ofthis method as well as all current applications in surface science. The individual chapters - all written by experts in the field - are devoted to the investigation of surface structure, defect shapes and concentrations, the interaction potential, collective and localized surface vibrations at low energies, phase transitions and surface diffusion. Over the past decade helium atom scattering has gained widespread recognitionwithin the surface science community. Points in its favour are comprehensiveunderstanding of the scattering theory and the availability of well-tested approximation to the rigorous theory. This book will be invaluable to surface scientists wishing to make an informed judgement on the actual and potential capabilities of this technique and its results.

  3. On correspondence between atomic volume and atomic radius in metals

    International Nuclear Information System (INIS)

    Malyuchkov, O.T.

    1980-01-01

    Atomic radii for 68 metals and their allotropic modifications are calculated according to proposed carlier technique for recalculation of real structure to structures with coordination number 12. The comparison of obtained values with published data confirms the supposition on proportionality of the dependence between atomic volume and atomic radius. Atomic number is more sensitive to structural transformations than atomic radius and it can better characterize a tendency in electronic structure modification of a substance during phase transistions. Taking into considerations that in different structure modifications both the value of atomic volume and the correlation between the volume of ''rigid ball'' and peripherical part of atomic volume change, these changes can be used for qualitative assesment of a number of parameters of electronic structure of metals, alloys and compounds [ru

  4. Flame atomic absorption spectrometric determination of heavy metals in aqueous solution and surface water preceded by co-precipitation procedure with copper(II) 8-hydroxyquinoline

    Science.gov (United States)

    Ipeaiyeda, Ayodele Rotimi; Ayoade, Abisayo Ruth

    2017-12-01

    Co-precipitation procedure has widely been employed for preconcentration and separation of metal ions from the matrices of environmental samples. This is simply due to its simplicity, low consumption of separating solvent and short duration for analysis. Various organic ligands have been used for this purpose. However, there is dearth of information on the application of 8-hydroxyquinoline (8-HQ) as ligand and Cu(II) as carrier element. The use of Cu(II) is desirable because there is no contamination and background adsorption interference. Therefore, the objective of this study was to use 8-HQ in the presence of Cu(II) for coprecipitation of Cd(II), Co(II), Cr(III), Ni(II) and Pb(II) from standard solutions and surface water prior to their determinations by flame atomic absorption spectrometry (FAAS). The effects of pH, sample volume, amount of 8-HQ and Cu(II) and interfering ions on the recoveries of metal ions from standard solutions were monitored using FAAS. The water samples were treated with 8-HQ under the optimum experimental conditions and metal concentrations were determined by FAAS. The metal concentrations in water samples not treated with 8-HQ were also determined. The optimum recovery values for metal ions were higher than 85.0%. The concentrations (mg/L) of Co(II), Ni(II), Cr(III), and Pb(II) in water samples treated with 8-HQ were 0.014 ± 0.002, 0.03 ± 0.01, 0.04 ± 0.02 and 0.05 ± 0.02, respectively. These concentrations and those obtained without coprecipitation technique were significantly different. Coprecipitation procedure using 8-HQ as ligand and Cu(II) as carrier element enhanced the preconcentration and separation of metal ions from the matrix of water sample.

  5. Long-range interactions among three alkali-metal atoms

    International Nuclear Information System (INIS)

    Marinescu, M.; Starace, A.F.

    1996-01-01

    The long-range asymptotic form of the interaction potential surface for three neutral alkali-metal atoms in their ground states may be expressed as an expansion in inverse powers of inter-nuclear distances. The first leading powers are proportional to the dispersion coefficients for pairwise atomic interactions. They are followed by a term responsible for a three body dipole interaction. The authors results consist in evaluation of the three body dipole interaction coefficient between three alkali-metal atoms. The generalization to long-range n atom interaction terms will be discussed qualitatively

  6. Calculated Atomic Volumes of the Actinide Metals

    DEFF Research Database (Denmark)

    Skriver, H.; Andersen, O. K.; Johansson, B.

    1979-01-01

    The equilibrium atomic volume is calculated for the actinide metals. It is possible to account for the localization of the 5f electrons taking place in americium.......The equilibrium atomic volume is calculated for the actinide metals. It is possible to account for the localization of the 5f electrons taking place in americium....

  7. Surface Coordination Chemistry of Metal Nanomaterials.

    Science.gov (United States)

    Liu, Pengxin; Qin, Ruixuan; Fu, Gang; Zheng, Nanfeng

    2017-02-15

    Surface coordination chemistry of nanomaterials deals with the chemistry on how ligands are coordinated on their surface metal atoms and influence their properties at the molecular level. This Perspective demonstrates that there is a strong link between surface coordination chemistry and the shape-controlled synthesis, and many intriguing surface properties of metal nanomaterials. While small adsorbates introduced in the synthesis can control the shapes of metal nanocrystals by minimizing their surface energy via preferential coordination on specific facets, surface ligands properly coordinated on metal nanoparticles readily promote their catalysis via steric interactions and electronic modifications. The difficulty in the research of surface coordination chemistry of nanomaterials mainly lies in the lack of effective tools to characterize their molecular surface coordination structures. Also highlighted are several model material systems that facilitate the characterizations of surface coordination structures, including ultrathin nanostructures, atomically precise metal nanoclusters, and atomically dispersed metal catalysts. With the understanding of surface coordination chemistry, the molecular mechanisms behind various important effects (e.g., promotional effect of surface ligands on catalysis, support effect in supported metal nanocatalysts) of metal nanomaterials are disclosed.

  8. Atomic Distribution in Catalytic Amorphous Metals

    Directory of Open Access Journals (Sweden)

    Sanghita Mridha

    2015-01-01

    Full Text Available The atomic distribution in catalytically active metallic glass alloys, Pd43Cu27Ni10P20 and Pt57.5Cu14.7Ni5.3P22.5, was investigated using three-dimensional atom probe microscopy. Atom probe analysis showed uniform distribution of constituent elements for both the starting amorphous alloys, with no phase separation. Both the crystallized alloys showed eutectic microstructure with a very sharp interface (~0.5 nm as determined from atom probe. The atomic distribution in the devitrified state is explained based on the “fragile liquid” behavior for these noble-metal glassy alloys.

  9. Atomically Precise Metal Nanoclusters for Catalytic Application

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Rongchao [Carnegie Mellon Univ., Pittsburgh, PA (United States)

    2016-11-18

    The central goal of this project is to explore the catalytic application of atomically precise gold nanoclusters. By solving the total structures of ligand-protected nanoclusters, we aim to correlate the catalytic properties of metal nanoclusters with their atomic/electronic structures. Such correlation unravel some fundamental aspects of nanocatalysis, such as the nature of particle size effect, origin of catalytic selectivity, particle-support interactions, the identification of catalytically active centers, etc. The well-defined nanocluster catalysts mediate the knowledge gap between single crystal model catalysts and real-world conventional nanocatalysts. These nanoclusters also hold great promise in catalyzing certain types of reactions with extraordinarily high selectivity. These aims are in line with the overall goals of the catalytic science and technology of DOE and advance the BES mission “to support fundamental research to understand, predict, and ultimately control matter and energy at the level of electrons, atoms, and molecules”. Our group has successfully prepared different sized, robust gold nanoclusters protected by thiolates, such as Au25(SR)18, Au28(SR)20, Au38(SR)24, Au99(SR)42, Au144(SR)60, etc. Some of these nanoclusters have been crystallographically characterized through X-ray crystallography. These ultrasmall nanoclusters (< 2 nm diameter) exhibit discrete electronic structures due to quantum size effect, as opposed to quasicontinuous band structure of conventional metal nanoparticles or bulk metals. The available atomic structures (metal core plus surface ligands) of nanoclusters serve as the basis for structure-property correlations. We have investigated the unique catalytic properties of nanoclusters (i.e. not observed in conventional nanogold catalysts) and revealed the structure-selectivity relationships. Highlights of our

  10. Atomic absorption spectrometry using tungsten and molybdenum tubes as metal atomizer

    International Nuclear Information System (INIS)

    Kaneco, Satoshi; Katsumata, Hideyuki; Ohta, Kiyohisa; Suzuki, Tohru

    2007-01-01

    We have developed a metal tube atomizer for the electrothermal atomization atomic absorption spectrometry (ETA-AAS). Tungsten, molybdenum, platinum tube atomizers were used as the metal atomizer for ETA-AAS. The atomization characteristics of various metals using these metal tube atomizers were investigated. The effects of heating rate of atomizer, atomization temperature, pyrolysis temperature, argon purge gas flow rate and hydrogen addition on the atomic absorption signal were investigated for the evaluation of atomization characteristics. Moreover, ETA-AAS with metal tube atomizer has been combined with the slurry-sampling techniques. Ultrasonic slurry-sampling ETA-AAS with metal tube atomizer were effective for the determination of trace metal elements in biological materials, calcium drug samples, herbal medicine samples, vegetable samples and fish samples. Furthermore, a preconcentration method of trace metals involving adsorption on a metal wire has been applied to ETA-AAS with metal tube atomizer. (author)

  11. Electric field sensing near the surface microstructure of an atom chip using cold Rydberg atoms

    Science.gov (United States)

    Martin, J. D. D.

    2013-05-01

    Rydberg atoms may enable hybrid systems that combine the benefits of gas-phase atoms with those of solid-state devices. However, these hybrid systems will require atoms to be located near a heterogeneous surface with exposed metal electrodes and dielectric insulators, which are sources of uncontrollable and unwanted electric fields. With this motivation, we have measured the electric fields near the heterogeneous metal-dielectric surface of an atom chip using cold Rydberg atoms. We have also developed a technique for reducing the influence of dc and low-frequency electric fields on Rydberg atom transitions, while retaining their sensitivity to high-frequency resonant fields. Work performed in collaboration with J. D. Carter, L. A. Jones, and O. Cherry and supported by NSERC.

  12. [Atomic beam studies of the interaction of hydrogen with transition metal surfaces]: Technical progress report for the period August 1, 1985--September 1, 1988

    International Nuclear Information System (INIS)

    1988-01-01

    This paper discusses the interactions of helium beams with metal surfaces. Particular topics covered are: improvement in He scattering facilities; spin polarized metastable He beam---a new probe of surface magnetism; and molecular dynamics simulations of the structure and dynamical properties of Cu, Ag and Au surfaces. 6 figs

  13. Scattering cross section of metal catalyst atoms in silicon nanowires

    DEFF Research Database (Denmark)

    Markussen, Troels; Rurali, R.; Cartoixa, X.

    2010-01-01

    strength of the different metal atoms. We find that Au, Ag, and Cu impurities have very similar scattering cross sections, while Al differs from the rest. Impurities located in the center of the wires scatter significantly more than impurities close to or at the surface. The results for nanowires...

  14. Can atom-surface potential measurements test atomic structure models?

    Science.gov (United States)

    Lonij, Vincent P A; Klauss, Catherine E; Holmgren, William F; Cronin, Alexander D

    2011-06-30

    van der Waals (vdW) atom-surface potentials can be excellent benchmarks for atomic structure calculations. This is especially true if measurements are made with two different types of atoms interacting with the same surface sample. Here we show theoretically how ratios of vdW potential strengths (e.g., C₃(K)/C₃(Na)) depend sensitively on the properties of each atom, yet these ratios are relatively insensitive to properties of the surface. We discuss how C₃ ratios depend on atomic core electrons by using a two-oscillator model to represent the contribution from atomic valence electrons and core electrons separately. We explain why certain pairs of atoms are preferable to study for future experimental tests of atomic structure calculations. A well chosen pair of atoms (e.g., K and Na) will have a C₃ ratio that is insensitive to the permittivity of the surface, whereas a poorly chosen pair (e.g., K and He) will have a ratio of C₃ values that depends more strongly on the permittivity of the surface.

  15. Antibacterial Metallic Touch Surfaces

    Directory of Open Access Journals (Sweden)

    Victor M. Villapún

    2016-08-01

    Full Text Available Our aim is to present a comprehensive review of the development of modern antibacterial metallic materials as touch surfaces in healthcare settings. Initially we compare Japanese, European and US standards for the assessment of antimicrobial activity. The variations in methodologies defined in these standards are highlighted. Our review will also cover the most relevant factors that define the antimicrobial performance of metals, namely, the effect of humidity, material geometry, chemistry, physical properties and oxidation of the material. The state of the art in contact-killing materials will be described. Finally, the effect of cleaning products, including disinfectants, on the antimicrobial performance, either by direct contact or by altering the touch surface chemistry on which the microbes attach, will be discussed. We offer our outlook, identifying research areas that require further development and an overview of potential future directions of this exciting field.

  16. Organometallic chemistry of metal surfaces

    International Nuclear Information System (INIS)

    Muetterties, E.L.

    1981-06-01

    The organometallic chemistry of metal surfaces is defined as a function of surface crystallography and of surface composition for a set of cyclic hydrocarbons that include benzene, toluene, cyclohexadienes, cyclohexene, cyclohexane, cyclooctatetraene, cyclooctadienes, cyclooctadiene, cycloheptatriene and cyclobutane. 12 figures

  17. Self-interstitial atoms in metals

    International Nuclear Information System (INIS)

    Schilling, W.

    1978-01-01

    The present state of knowledge and understanding of the properties of self-interstitial atoms (SIAs) in metals is reviewed. Special emphasis is given to a discussion of the structure of SIAs and those properties which relate to structure such as relaxation volumes, elastic polarizabilities, defect vibrations, geometry of jump processes, and elastic interactions. The present experimental status with respect to these properties is summarized, and the basic theoretical concepts for their understanding are presented as simply as possible. (Auth.)

  18. Single-Atom Catalysts of Precious Metals for Electrochemical Reactions.

    Science.gov (United States)

    Kim, Jiwhan; Kim, Hee-Eun; Lee, Hyunjoo

    2018-01-10

    Single-atom catalysts (SACs), in which metal atoms are dispersed on the support without forming nanoparticles, have been used for various heterogeneous reactions and most recently for electrochemical reactions. In this Minireview, recent examples of single-atom electrocatalysts used for the oxygen reduction reaction (ORR), hydrogen oxidation reaction (HOR), hydrogen evolution reaction (HER), formic acid oxidation reaction (FAOR), and methanol oxidation reaction (MOR) are introduced. Many density functional theory (DFT) simulations have predicted that SACs may be effective for CO 2 reduction to methane or methanol production while suppressing H 2 evolution, and those cases are introduced here as well. Single atoms, mainly Pt single atoms, have been deposited on TiN or TiC nanoparticles, defective graphene nanosheets, N-doped covalent triazine frameworks, graphitic carbon nitride, S-doped zeolite-templated carbon, and Sb-doped SnO 2 surfaces. Scanning transmission electron microscopy, extended X-ray absorption fine structure measurement, and in situ infrared spectroscopy have been used to detect the single-atom structure and confirm the absence of nanoparticles. SACs have shown high mass activity, minimizing the use of precious metal, and unique selectivity distinct from nanoparticle catalysts owing to the absence of ensemble sites. Additional features that SACs should possess for effective electrochemical applications were also suggested. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Issues involved in the atomic layer deposition of metals

    Science.gov (United States)

    Grubbs, Robert Kimes

    Auger Electron Spectroscopy (AES) was used to study the nucleation and growth of tungsten on aluminum oxide surfaces. Tungsten metal was deposited using Atomic Layer Deposition (ALD) techniques. ALD uses sequential surface reactions to deposit material with atomic layer control. W ALD is performed using sequential exposures of WF6 and Si2H6. The step-wise nature of W ALD allows nucleation studies to be performed by analyzing the W surface concentration after each ALD reaction. Nucleation and growth regions can be identified by quantifying the AES signal intensities from both the W surface and the Al2O3 substrate. W nucleation occurred in 3 ALD reaction cycles. The AES results yielded a nucleation rate of 1.0 A/ALD cycle and a growth rate of ≈3 A/ALD cycle. AES studies also explored the nucleation and growth of Al2O3 on W. Al2O3 nucleated in 1 ALD cycle giving a nucleation rate of 3.5 A/ALD cycle and a subsequent growth rate of 1.0 A/ALD cycle. Mass spectrometry was then used to study the ALD reaction chemistry of tungsten deposition. Because of the step-wise nature of the W ALD chemistry, each W ALD reaction could be studied independently. The gaseous mass products were identified from both the WF6 and Si2H6 reactions. H2, HF and SiF4 mass products were observed for the WF6 reaction. The Si2H6 reaction displayed a room temperature reaction and a 200°C reaction. Products from the room temperature Si2H6 reaction were H2 and SiF3H. The reaction at 200°C yielded only H2 as a reaction product. H2 desorption from the surface contributes to the 200°C Si2H6 reaction. AES was used to confirm that the gas phase reaction products are correlated with a change in the surface species. Atomic hydrogen reduction of metal halides and oganometallic compounds provides another method for depositing metals with atomic layer control. The quantity of atomic hydrogen necessary to perform this chemistry is critical to the metal ALD process. A thermocouple probe was constructed to

  20. Atomic-level Electron Microscopy of Metal and Alloy Electrocatalysts

    DEFF Research Database (Denmark)

    Deiana, Davide

    This thesis presents the application of transmission electron microscopy techniques towards the characterisation of novel metal nanoparticle catalysts. Two main subjects have been covered: first, the sintering-resistance behaviour of monomodal mass-selected Pt cluster catalysts have been studied...... flat surfaces and exposed to different sintering conditions. Ex situ STEM imaging has been used to monitor the variation of the particle dimensions through the analysis of particle area distributions. Clusters with a monomodal size distribution exhibited intrinsic sintering resistance on different...... peroxide H2O2. The active surface is predicted to be formed by reactive Pt or Pd atoms surrounded by more inert Hg atoms. Electrochemical measurements on the two catalysts have shown performance exceeding the current state-of-the-art in both forms of extended surface and nanoparticles. Electron microscopy...

  1. Site-selective substitutional doping with atomic precision on stepped Al (111) surface by single-atom manipulation.

    Science.gov (United States)

    Chen, Chang; Zhang, Jinhu; Dong, Guofeng; Shao, Hezhu; Ning, Bo-Yuan; Zhao, Li; Ning, Xi-Jing; Zhuang, Jun

    2014-01-01

    In fabrication of nano- and quantum devices, it is sometimes critical to position individual dopants at certain sites precisely to obtain the specific or enhanced functionalities. With first-principles simulations, we propose a method for substitutional doping of individual atom at a certain position on a stepped metal surface by single-atom manipulation. A selected atom at the step of Al (111) surface could be extracted vertically with an Al trimer-apex tip, and then the dopant atom will be positioned to this site. The details of the entire process including potential energy curves are given, which suggests the reliability of the proposed single-atom doping method.

  2. Atomically Precise Colloidal Metal Nanoclusters and Nanoparticles: Fundamentals and Opportunities.

    Science.gov (United States)

    Jin, Rongchao; Zeng, Chenjie; Zhou, Meng; Chen, Yuxiang

    2016-09-28

    Colloidal nanoparticles are being intensely pursued in current nanoscience research. Nanochemists are often frustrated by the well-known fact that no two nanoparticles are the same, which precludes the deep understanding of many fundamental properties of colloidal nanoparticles in which the total structures (core plus surface) must be known. Therefore, controlling nanoparticles with atomic precision and solving their total structures have long been major dreams for nanochemists. Recently, these goals are partially fulfilled in the case of gold nanoparticles, at least in the ultrasmall size regime (1-3 nm in diameter, often called nanoclusters). This review summarizes the major progress in the field, including the principles that permit atomically precise synthesis, new types of atomic structures, and unique physical and chemical properties of atomically precise nanoparticles, as well as exciting opportunities for nanochemists to understand very fundamental science of colloidal nanoparticles (such as the stability, metal-ligand interfacial bonding, ligand assembly on particle surfaces, aesthetic structural patterns, periodicities, and emergence of the metallic state) and to develop a range of potential applications such as in catalysis, biomedicine, sensing, imaging, optics, and energy conversion. Although most of the research activity currently focuses on thiolate-protected gold nanoclusters, important progress has also been achieved in other ligand-protected gold, silver, and bimetal (or alloy) nanoclusters. All of these types of unique nanoparticles will bring unprecedented opportunities, not only in understanding the fundamental questions of nanoparticles but also in opening up new horizons for scientific studies of nanoparticles.

  3. Nitrogen interactions at metal surfaces

    NARCIS (Netherlands)

    Gleeson, M.A.; Kleijn, A.W.

    2013-01-01

    Molecular beam experiments with specially prepared beams allow the study of the interaction of very reactive species with surfaces. In the present case the interaction of N-atoms with Ag(1 1 1) is studied. The energy of the atoms is around 5 eV, precisely between the classical energy regimes of

  4. Corrosion-resistant metal surfaces

    Science.gov (United States)

    Sugama, Toshifumi [Wading River, NY

    2009-03-24

    The present invention relates to metal surfaces having thereon an ultrathin (e.g., less than ten nanometer thickness) corrosion-resistant film, thereby rendering the metal surfaces corrosion-resistant. The corrosion-resistant film includes an at least partially crosslinked amido-functionalized silanol component in combination with rare-earth metal oxide nanoparticles. The invention also relates to methods for producing such corrosion-resistant films.

  5. Mechanisms of subthreshold atomic emission from solid surfaces

    International Nuclear Information System (INIS)

    Kiv, A.E.; Elango, M.A.; Britavskaya, E.P.; Zaharchenko, I.G.

    1994-01-01

    Computer simulation of the dynamics of ions and atoms on the surfaces of solids has been carried out. The Coulomb, Pauli, exchange and Van der Waals potentials have been taken into account. The semi-empirical quantum-chemical method has been used also. In the case of alkali halide surfaces it is shown that if recharge of an anion (X - → X + ) occurs in two surface layers, it may initiate the ejection of positive metal ions (M + ) and, assisted by the capture of an electron by a departing M + , of metal atoms M 0 . Besides the Coulomb repulsion the Pauli shock is shown to play an essential role in the driving of the ejection process. This mechanism of desorption has large efficiency when the excitation of a core electron occurs in case of alkali halide crystals and has a strong dependence on the crystal ionicity. We obtained the energy distribution of ejected particles for different mechanisms of electron-ion emission. (orig.)

  6. Study on the GaAs(110) surface using emitted atom spectrometry

    International Nuclear Information System (INIS)

    Gayone, J.E.; Sanchez, E.A.; Grizzi, O.; Universidad Nacional de Cuyo, Mendoza

    1998-01-01

    The facilities implemented at Bariloche for the ion scattering spectrometry is described, and recent examples of the technique application to determine the atomic structure and the composition of metallic and semiconductor surfaces, pure and with different adsorbates. The surface analysis technique using emitted atom spectrometry is discussed. The sensitivity to the GaAs(110) surface atomic relaxation is presented, and the kinetic of hydrogen adsorption by the mentioned surface is studied

  7. Are Vicinal Metal Surfaces Stable?

    DEFF Research Database (Denmark)

    Frenken, J. W. M.; Stoltze, Per

    1999-01-01

    We use effective medium theory to demonstrate that the energies of many metal surfaces are lowered when these surfaces are replaced by facets with lower-index orientations. This implies that the low-temperature equilibrium shapes of many metal crystals should be heavily faceted. The predicted...... instability of vicinal metal surfaces is at variance with the almost generally observed stability of these surfaces. We argue that the unstable orientations undergo a defaceting transition at relatively low temperatures, driven by the high vibrational entropy of steps....

  8. Thermovoltage in scanning tunnelling microscopy. Study of heterogeneous metal surfaces on atomic scale; Thermospannung in der Rastertunnelmikroskopie. Untersuchung heterogener Metalloberflaechen auf atomarer Skala

    Energy Technology Data Exchange (ETDEWEB)

    Weyers, B.

    2005-07-01

    In this thesis the thermovoltage has been studied via a tunnel barrier under different aspects. Au(111) has been chosen as substrate. The mean free path of the electrons on the Au(111) surface was determined by a comparison of the standing waves on stage edges with the theoretical prediction. The measurements were performed at different temperatures. Detailed studies were performed on Au(111), Cu(111), and Cu(110) in order to examine the question whether the cause for strong signal on the stage edges lies in the surface state itself or in the band gap. The mani theme of this thesis is the study of a binary metal system, in this case silver on Au(111).

  9. Atomic spectrometry based on metallic tube atomizers heated by flame: Innovative strategies from fundamentals to analysis

    International Nuclear Information System (INIS)

    Arruda, Marco Aurelio Zezzi; Figueiredo, Eduardo Costa

    2009-01-01

    This review describes recent developments in atomic absorption spectrometry using metallic tube atomizers heated by flames. Sample introduction in spray or gaseous form is emphasized, describing some proposed systems for this task and the fundamentals involved in each context. The latest challenges and future possibilities for use of metallic tubes in atomic/mass spectrometry are also considered.

  10. Surface segregation of the metal impurity to the (1 0 0) surface of fcc metals

    Science.gov (United States)

    Zhang, Jian-Min; Wang, Bo; Xu, Ke-Wei

    2007-10-01

    The surface segregation energies for a single metal impurity to the (100) surface of nine fcc metals (Cu, Ag, Au, Ni, Pd, Pt, Rh, Al and Ir) have been calculated using the MAEAM and molecular dynamics (MD) simulation. The results show that the effect of the surface is down to the fourth-layer and an oscillatory or monotonic damping (|E_1|>|E_2|>|E_3|>|E_4|) phenomenon in segregation energy has been obtained. The absolute value of the segregation energy E_1 for a single impurity in the first atomic layer is much higher than that in the nether layers. Thus, whether the surface segregation will work or not is mainly determined by E_1 which is in good relation to the differences in surface energy between the impurity and host crystals Δ Q=Q_{imp}-Q_{hos}. So we conclude that an impurity with lower surface energy will segregate to the surface of the host with higher surface energy.

  11. The surface energy of metals

    DEFF Research Database (Denmark)

    Vitos, Levente; Ruban, Andrei; Skriver, Hans Lomholt

    1998-01-01

    We have used density functional theory to establish a database of surface energies for low index surfaces of 60 metals in the periodic table. The data may be used as a consistent starting point for models of surface science phenomena. The accuracy of the database is established in a comparison...

  12. Metal screen retention for thoron daughter free atoms and atoms attached to condensation nuclei

    International Nuclear Information System (INIS)

    Cash, W.; Webb, J.; Fitts, D.; Skrable, K.W.; Chabot, G.E.

    1978-01-01

    Metal support screens available in a 47 mm commercial filter holder (model F3052-4, available from Scientific Products, Bedford, MA) assembly were tested for retention of thoron daughter atoms and atoms attached to condensation nuclei as a function of the flow rate of the carrier air stream. Sources of Pb-212 were generated on the surface of a metal disk by exposing the disk to thoron emanation generated from a special preparation of Th-228. This source of Pb-212, in transient equilibrium with its daughters, was placed in a flow through chamber connected in series to two of the metal screens backed by a glass fiber filter. Most of the recoil product radioactivity emitted from the Pb-212 source and collected on the screens was due to single atoms of Tl-208, which is born by alpha decay of Bi-212 with a recoil energy of 116 keV. Some free atoms of Bi-212 were also observed. Alpha autoradiographs of Filter samples placed on the downstream side of the two metal screens gave proof of the existence of Pb-212 aggregates through their alpha star images. These aggregate recoil particles were found to have a much higher penetration through the screens than free atoms of Tl-208 and Bi-212. Penetration of Tl-208 atoms and ions decreased exponentially as the inverse of the carrier air flow rate. Penetration varied from 0.047 at 0.088 cfm to 0.661 at 2.47 cfm. Atoms of Pb-212 attached to condensation nuclei were obtained by passing thoron into a reaction chamber containing naturally occurring condensation nuclei from the laboratory. The retention for these attached species varied both as a function of the flow rate and the age of the aerosol. The maximum retention varied from 0.525% at 6.38 cfm to 3.5% at 0.636 cfm for respective delay times of 120 and 30 minutes post the introduction of the thoron into the reaction chamber. A system consisting of a single screen backed by a glass fiber filter may be used to obtain the numbers of radon or thoron daughter free atoms and attached

  13. Atomic clusters and atomic surfaces in icosahedral quasicrystals.

    Science.gov (United States)

    Quiquandon, Marianne; Portier, Richard; Gratias, Denis

    2014-05-01

    This paper presents the basic tools commonly used to describe the atomic structures of quasicrystals with a specific focus on the icosahedral phases. After a brief recall of the main properties of quasiperiodic objects, two simple physical rules are discussed that lead one to eventually obtain a surprisingly small number of atomic structures as ideal quasiperiodic models for real quasicrystals. This is due to the fact that the atomic surfaces (ASs) used to describe all known icosahedral phases are located on high-symmetry special points in six-dimensional space. The first rule is maximizing the density using simple polyhedral ASs that leads to two possible sets of ASs according to the value of the six-dimensional lattice parameter A between 0.63 and 0.79 nm. The second rule is maximizing the number of complete orbits of high symmetry to construct as large as possible atomic clusters similar to those observed in complex intermetallic structures and approximant phases. The practical use of these two rules together is demonstrated on two typical examples of icosahedral phases, i-AlMnSi and i-CdRE (RE = Gd, Ho, Tm).

  14. Attractive interaction between an atom and a surface

    International Nuclear Information System (INIS)

    Manson, J.R.; Ritchie, R.H.

    1983-01-01

    Using a general self-energy formalism we examine the interaction between an atom and a surface. Considered in detail are deviations from the Van der Waals force due to recoil and finite velocity of the particle. Calculations for positronium near a metal surface show that for such systems recoil and velocity effects are significant even at very low energies. We also examine the mechanisms for energy exchange with the surface and calculations show that single quantum events do not always dominate the exchange rates. 8 references, 2 figures

  15. Surface Structures of Model Metal Catalysts in Reactant Gases.

    Science.gov (United States)

    Tao, Franklin Feng; Ralston, Walter T; Liu, Huimin; Somorjai, Gabor A

    2018-01-18

    Atomic scale knowledge of the surface structure of a metal catalyst is essential for fundamentally understanding the catalytic reactions performed on it. A correlation between the true atomic surface structure of a metal catalyst under reaction conditions and the corresponding catalytic performance is the key in pursuing mechanistic insight at a molecular level. Here the surface structures of model, metal catalysts in both ultrahigh vacuum (UHV) and gaseous environments of CO at a wide range of pressures are discussed. The complexity of observed surface structures in CO is illustrated, driving the necessity for visualization of the catalytic metals under realistic reaction conditions. Technical barriers for visualization of metal surfaces in situ at high temperature and high pressure are discussed.

  16. Surface Plasmon Polaritons Probed with Cold Atoms

    DEFF Research Database (Denmark)

    Kawalec, Tomasz; Sierant, Aleksandra; Panas, Roman

    2017-01-01

    We report on an optical mirror for cold rubidium atoms based on a repulsive dipole potential created by means of a modified recordable digital versatile disc. Using the mirror, we have determined the absolute value of the surface plasmon polariton (SPP) intensity, reaching 90 times the intensity...

  17. Optical dipole mirror for cold atoms based on a metallic diffraction grating

    DEFF Research Database (Denmark)

    Kawalec, Tomasz; Bartoszek-Bober, Dobroslawa; Panas, Roman

    2014-01-01

    We report on the realization of a plasmonic dipole mirror for cold atoms based on a metallic grating coupler. A cloud of atoms is reflected by the repulsive potential generated by surface plasmon polaritons (SPPs) excited on a reflection gold grating by a 780 nm laser beam. Experimentally...

  18. Optical dipole mirror for cold atoms based on a metallic diffraction grating

    DEFF Research Database (Denmark)

    Kawalec, Tomasz; Bartoszek-Bober, Dobroslawa; Panas, Roman

    We report on the realization of a plasmonic dipole mirror for cold atoms based on a metallic grating coupler. A cloud of atoms is reflected by the repulsive potential generated by surface plasmon polaritons (SPPs) excited on a reflection gold grating by a 780 nm laser beam. Experimentally...

  19. Atom diffraction reveals the impact of atomic core electrons on atom-surface potentials.

    Science.gov (United States)

    Lonij, Vincent P A; Klauss, Catherine E; Holmgren, William F; Cronin, Alexander D

    2010-12-03

    We measured ratios of van der Waals potential coefficients (C3) for different atoms (Li, Na, K, and Rb) interacting with the same surface by studying atom diffraction from a nanograting. These measurements are a sensitive test of atomic structure calculations because C3 ratios are strongly influenced by core electrons and only weakly influenced by the permittivity and geometry of the surface. Our measurement uncertainty of 2% in the ratio C(3)(K)/C(3)(Na) is close to the uncertainty of the best theoretical predictions, and some of these predictions are inconsistent with our measurement.

  20. Surface segregation of the metal impurity to the (1 0 0) surface of fcc ...

    Indian Academy of Sciences (India)

    The surface segregation energies for a single metal impurity to the (100) surface of nine fcc metals (Cu, Ag, Au, Ni, Pd, Pt, Rh, Al and Ir) have been calculated using the MAEAM and molecular dynamics .... function (termed as a cut-off potential) while the separated distance between atoms varies in the range r2e to rc [33]:.

  1. Plastic Deformation of Metal Surfaces

    DEFF Research Database (Denmark)

    Hansen, Niels; Zhang, Xiaodan; Huang, Xiaoxu

    2013-01-01

    Plastic deformation of metal surfaces by sliding and abrasion between moving parts can be detrimental. However, when the plastic deformation is controlled for example by applying different peening techniques hard surfaces can be produced which can increase the fracture resistance and fatigue life...

  2. He-atom surface scattering apparatus for studies of crystalline surface dynamics. Progress report, May 1, 1985-April 30, 1986

    International Nuclear Information System (INIS)

    1986-01-01

    The primary goal of this grant is the construction of a state-of-the-art He atom-crystal surface scattering apparatus which will be capable of measuring both elastic and inelastic scattering of He atoms from crystal surfaces of metals, semiconductors and insulators. First, the apparatus will be constructed and characterized, after which a program of studies on the surface dynamics of a variety of crystal surfaces will be started. 6 refs., 2 figs

  3. Trends in catalytic NO decomposition over transition metal surfaces

    DEFF Research Database (Denmark)

    Falsig, Hanne; Bligaard, Thomas; Rass-Hansen, Jeppe

    2007-01-01

    The formation of NOx from combustion of fossil and renewable fuels continues to be a dominant environmental issue. We take one step towards rationalizing trends in catalytic activity of transition metal catalysts for NO decomposition by combining microkinetic modelling with density functional...... theory calculations. We show specifically why the key problem in using transition metal surfaces to catalyze direct NO decomposition is their significant relative overbinding of atomic oxygen compared to atomic nitrogen....

  4. Assessment of heavy metals pollution in sediments and surface ...

    African Journals Online (AJOL)

    Samples were analyzed for their concentrations of these metals, using the atomic absorption spectrophotometer (AAS). The results of heavy metals show that the average contents of Fe (5.3%), Cr (70 ppm), Cd (0.4ppm) and Co (40ppm) in surface sediments are only slightly higher than corresponding contents in body core ...

  5. Surface segregation energies in transition-metal alloys

    DEFF Research Database (Denmark)

    Ruban, Andrei; Skriver, Hans Lomholt; Nørskov, Jens Kehlet

    1999-01-01

    We present a database of 24 x 24 surface segregation energies of single transition metal impurities in transition-metal hosts obtained by a Green's-function linear-muffin-tin-orbitals method in conjunction with the coherent potential and atomic sphere approximations including a multipole correction...

  6. Strategic surfaces in sheet metal forming

    DEFF Research Database (Denmark)

    Olsson, David Dam; Andreasen, Jan Lasson; Bay, Niels

    Out-line: Introduction to tribology in sheet metal forming Developed strategic surfaces Tribological testing of strategic surfaces Conclusion......Out-line: Introduction to tribology in sheet metal forming Developed strategic surfaces Tribological testing of strategic surfaces Conclusion...

  7. Surface free energy of alkali and transition metal nanoparticles

    International Nuclear Information System (INIS)

    Aqra, Fathi; Ayyad, Ahmed

    2014-01-01

    Graphical abstract: Size dependent surface free energy of spherical, cubic and disk Au nanoparticles. - Highlights: • A model to account for the surface free energy of metallic nanoparticles is described. • The model requires only the cohesive energy of the nanoparticle. • The surface free energy of a number of metallic nanoparticles has been calculated, and the obtained values agree well with existing data. • Surface energy falls down very fast when the number of atoms is less than hundred. • The model is applicable to any metallic nanoparticle. - Abstract: This paper addresses an interesting issue on the surface free energy of metallic nanoparticles as compared to the bulk material. Starting from a previously reported equation, a theoretical model, that involves a specific term for calculating the cohesive energy of nanoparticle, is established in a view to describe the behavior of surface free energy of metallic nanoparticles (using different shapes of particle: sphere, cube and disc). The results indicate that the behavior of surface energy is very appropriate for spherical nanoparticle, and thus, it is the most realistic shape of a nanoparticle. The surface energy of copper, silver, gold, platinum, tungsten, molybdenum, tantalum, paladium and alkali metallic nanoparticles is only prominent in the nanoscale size, and it decreases with the decrease of nanoparticle size. Thus, the surface free energy plays a more important role in determining the properties of nanoparticles than in bulk materials. It differs from shape to another, and falls down as the number of atoms (nanoparticle size) decreases. In the case of spherical nanoparticles, the onset of the sharp decrease in surface energy is observed at about 110 atom. A decrease of 16% and 45% in surface energy is found by moving from bulk to 110 atom and from bulk to 5 atom, respectively. The predictions are consistent with the reported data

  8. Atomic and molecular layer activation of dielectric surfaces

    Science.gov (United States)

    Senkevich, John Joseph

    Strong interaction between the material deposit and substrate is critical to stable deposits and interfaces. The work presented here focuses on the surface activation of dielectric surfaces and oxidized metal surfaces to promote the chemisorption of palladium (II) hexafluoroacetylacetonate (PdII (hfac)2). The goal is to develop reliable, robust metallization protocols, which enable strong interactions between the metal and substrate. SiO2, air exposed Ta, Trikon, and SiLK were activated with sulfur or phosphorus. Two types of activations were developed; one based on self-assembled chemistry, and the other a plasma-assisted process. Activation of the surface using self-assembly techniques was carried out using mercaptan-terminated silane and tetrasulfide silane. The resulting films were characterized by variable angle spectroscopic ellipsometry, contact angle goniometry, and X-ray photoelectron spectroscopy. Tetrasulfide silane sources films exhibit self-limiting behavior, even in the presence of water vapor; whereas mercaptan-terminated silane sourced films tend to be thicker. The surface activations using atomic layers of sulfur and phosphorus were carried out in a rf plasma chamber using hydrogen sulfide and phosphine sources, respectively. The activations were studied as functions of rf power, system pressure, and substrate material. Results show that higher rf powers and lower system pressures promote greater surface coverages by sulfur with a reduced oxidation state. The activated dielectrics show evidence of PdII(hfac)2 chemisorption, in contrast to non-activated surfaces. The binding energy shift of the Pd3d 5/2 XPS peak towards elemental Pd provides evidence for the dissociative chemisorption of PdII(hfac)2. The extent of dissociation depends on the substrate temperature and the activation method used. The conclusions of the work presented here have implications for metallization using highly polarizable transition metals. Specifically, it can be applied to

  9. Atomic and molecular layer deposition for surface modification

    International Nuclear Information System (INIS)

    Vähä-Nissi, Mika; Sievänen, Jenni; Salo, Erkki; Heikkilä, Pirjo; Kenttä, Eija; Johansson, Leena-Sisko; Koskinen, Jorma T.; Harlin, Ali

    2014-01-01

    Atomic and molecular layer deposition (ALD and MLD, respectively) techniques are based on repeated cycles of gas–solid surface reactions. A partial monolayer of atoms or molecules is deposited to the surface during a single deposition cycle, enabling tailored film composition in principle down to molecular resolution on ideal surfaces. Typically ALD/MLD has been used for applications where uniform and pinhole free thin film is a necessity even on 3D surfaces. However, thin – even non-uniform – atomic and molecular deposited layers can also be used to tailor the surface characteristics of different non-ideal substrates. For example, print quality of inkjet printing on polymer films and penetration of water into porous nonwovens can be adjusted with low-temperature deposited metal oxide. In addition, adhesion of extrusion coated biopolymer to inorganic oxides can be improved with a hybrid layer based on lactic acid. - Graphical abstract: Print quality of a polylactide film surface modified with atomic layer deposition prior to inkjet printing (360 dpi) with an aqueous ink. Number of printed dots illustrated as a function of 0, 5, 15 and 25 deposition cycles of trimethylaluminum and water. - Highlights: • ALD/MLD can be used to adjust surface characteristics of films and fiber materials. • Hydrophobicity after few deposition cycles of Al 2 O 3 due to e.g. complex formation. • Same effect on cellulosic fabrics observed with low temperature deposited TiO 2 . • Different film growth and oxidation potential with different precursors. • Hybrid layer on inorganic layer can be used to improve adhesion of polymer melt

  10. Atomic and molecular layer deposition for surface modification

    Energy Technology Data Exchange (ETDEWEB)

    Vähä-Nissi, Mika, E-mail: mika.vaha-nissi@vtt.fi [VTT Technical Research Centre of Finland, PO Box 1000, FI‐02044 VTT (Finland); Sievänen, Jenni; Salo, Erkki; Heikkilä, Pirjo; Kenttä, Eija [VTT Technical Research Centre of Finland, PO Box 1000, FI‐02044 VTT (Finland); Johansson, Leena-Sisko, E-mail: leena-sisko.johansson@aalto.fi [Aalto University, School of Chemical Technology, Department of Forest Products Technology, PO Box 16100, FI‐00076 AALTO (Finland); Koskinen, Jorma T.; Harlin, Ali [VTT Technical Research Centre of Finland, PO Box 1000, FI‐02044 VTT (Finland)

    2014-06-01

    Atomic and molecular layer deposition (ALD and MLD, respectively) techniques are based on repeated cycles of gas–solid surface reactions. A partial monolayer of atoms or molecules is deposited to the surface during a single deposition cycle, enabling tailored film composition in principle down to molecular resolution on ideal surfaces. Typically ALD/MLD has been used for applications where uniform and pinhole free thin film is a necessity even on 3D surfaces. However, thin – even non-uniform – atomic and molecular deposited layers can also be used to tailor the surface characteristics of different non-ideal substrates. For example, print quality of inkjet printing on polymer films and penetration of water into porous nonwovens can be adjusted with low-temperature deposited metal oxide. In addition, adhesion of extrusion coated biopolymer to inorganic oxides can be improved with a hybrid layer based on lactic acid. - Graphical abstract: Print quality of a polylactide film surface modified with atomic layer deposition prior to inkjet printing (360 dpi) with an aqueous ink. Number of printed dots illustrated as a function of 0, 5, 15 and 25 deposition cycles of trimethylaluminum and water. - Highlights: • ALD/MLD can be used to adjust surface characteristics of films and fiber materials. • Hydrophobicity after few deposition cycles of Al{sub 2}O{sub 3} due to e.g. complex formation. • Same effect on cellulosic fabrics observed with low temperature deposited TiO{sub 2}. • Different film growth and oxidation potential with different precursors. • Hybrid layer on inorganic layer can be used to improve adhesion of polymer melt.

  11. Selective Metal-vapor Deposition on Organic Surfaces.

    Science.gov (United States)

    Tsujioka, Tsuyoshi

    2016-02-01

    Selective metal-vapor deposition signifies that metal-vapor atoms are deposited on a hard organic surface, but not on a soft (low glass transition temperature, low Tg ) surface. In this paper, we introduce the origin, extension, and applications of selective metal-vapor deposition. An amorphous photochromic diarylethene film shows light-controlled selective metal-vapor deposition, which is caused by a large Tg change based on photoisomerization, but various organic surfaces, including organic crystal and polymers, can be utilized for achieving selective metal-vapor deposition. Various applications of selective metal-vapor deposition, including cathode patterning of organic light-emitting devices, micro-thin-film fuses, multifunctional diffraction gratings, in-plane electrical bistability for memory devices, and metal-vapor integration, have been demonstrated. © 2015 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Hydrogen dissociation on metal surfaces

    OpenAIRE

    Wijzenbroek, M.

    2016-01-01

    Dissociative chemisorption is an important reaction step in many catalytic reactions. An example of such a reaction is the Haber-Bosch process, which is used commercially to produce ammonia, an important starting material in the production of fertilisers. In theoretical descriptions of such chemical processes often approximations need to be made in order to keep the computational cost feasible, such as fixing the surface atoms in place, rather than allowing them to vibrate. In this work, seve...

  13. Nonlocal Response of Metallic Nanospheres Probed by Light, Electrons, and Atoms

    DEFF Research Database (Denmark)

    Christensen, Thomas; Yan, Wei; Raza, Søren

    2014-01-01

    Inspired by recent measurements on individual metallic nanospheres that cannot be explained with traditional classical electrodynamics, we theoretically investigate the effects of nonlocal response by metallic nanospheres in three distinct settings: atomic spontaneous emission, electron energy loss...... blueshifted surface plasmon but also an infinite series of bulk plasmons that have no counterpart in a local-response approximation. We show that these increasingly blueshifted multipole plasmons become spectrally more prominent at shorter probe-to-surface separations and for decreasing nanosphere radii...

  14. Enhanced photochemistry on metal surfaces

    International Nuclear Information System (INIS)

    Goncher, G.M.; Parsons, C.A.; Harris, C.B.

    1984-01-01

    Due to the fast relaxation of molecular excited states in the vicinity of a metal or semiconductor surface, few observations of surface photochemistry have been reported. The following work concerns the surface-enhanced photo-reactions of a variety of physisorbed molecules on roughened Ag surfaces. In summary, photodecomposition leads to a graphitic surface carbon product which is monitored via surface-enhanced Raman scattering. In most cases an initial two-photon molecular absorption step followed by further absorption and fragmentation is thought to occur. Enhancement of the incident fields occurs through roughness-mediated surface plasmon resonances. This mechanism provides the amplified electromagnetic surface fields responsible for the observed photodecomposition. The photodecomposition experiments are performed under ultra-high vacuum. Surface characterization of the roughened surfaces was done by Scanning Electron Microscopy (SEM), and electron-stimulated emission. The SEM revealed morphology on the order of 300-400 A. This size of roughness feature, when modelled as isolated spheres should exhibit the well-known Mie resonances for light of the correct wavelengths. For protrusions existing on a surface these Mie resonances can be thought of as a coupling of the light with the surface plasmon. Experimental verification of these resonances was provided by the electron-stimulated light emission results. These showed that a polished Ag surface emitted only the expected transition radiation at the frequency of the Ag bulk plasmon. Upon roughening, however, a broad range of lower frequencies extending well into the visible are seen from electron irradiation of the surface. Large enhancements are expected for those frequencies which are able to couple into the surface modes

  15. Surface-initiated Atom Transfer Radical Polymerization - a Technique to Develop Biofunctional Coatings

    DEFF Research Database (Denmark)

    Fristrup, Charlotte Juel; Jankova Atanasova, Katja; Hvilsted, Søren

    2009-01-01

    The initial formation of initiating sites for atom transfer radical polymerization (ATRP) on various polymer surfaces and numerous inorganic and metallic surfaces is elaborated. The subsequent ATRP grafting of a multitude of monomers from such surfaces to generate thin covalently linked polymer...

  16. Momentum densities and Compton profiles of alkali-metal atoms

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 60; Issue 3 ... Quantum defect theory; wave functions of alkali-metal atoms; momentum properties. ... to study the momentum properties of atoms from 3Li to 37Rb. The numerical results obtained for the momentum density, moments of momentum density and Compton ...

  17. Momentum densities and Compton profiles of alkali-metal atoms

    Indian Academy of Sciences (India)

    Abstract. It is assumed that the dynamics of valence electrons of alkali-metal atoms can be well accounted for by a quantum-defect theoretic model while the core electrons may be supposed to move in a self-consistent field. This model is used to study the momentum properties of atoms from. 3Li to 37Rb. The numerical ...

  18. Quantized conductance in atom-sized wires between two metals

    DEFF Research Database (Denmark)

    Brandbyge, Mads; Schiøtz, Jakob; Sørensen, Mads Reinholdt

    1995-01-01

    of the nanowires are deduced from molecular dynamics simulations, which also give information about the mechanical properties of the system. We show that such a model can account semiquantitatively for several of the observed effects. One of the main conclusions of the theoretical analysis is that,; due......We present experimental and theoretical results for the conductance and mechanical properties of atom-sized wires between two metals. The experimental part is based on measurements with a scanning tunneling microscope (STM) where a point contact is created by indenting the tip into a gold surface....... When the tip is retracted, a 10-20 Angstrom long nanowire is formed. Our measurements of the conductance of nanowires show clear signs of a quantization in units of 2e(2)/h. The scatter around the integer values increases considerably with the number of quanta, and typically it is not possible...

  19. Vibrations of alkali metal overlayers on metal surfaces

    International Nuclear Information System (INIS)

    Rusina, G G; Eremeev, S V; Borisova, S D; Echenique, P M; Chulkov, E V; Benedek, G

    2008-01-01

    We review the current progress in the understanding of vibrations of alkalis adsorbed on metal surfaces. The analysis of alkali vibrations was made on the basis of available theoretical and experimental results. We also include in this discussion our recent calculations of vibrations in K/Pt(111) and Li(Na)/Cu(001) systems. The dependence of alkali adlayer localized modes on atomic mass, adsorption position and coverage as well as the dependence of vertical vibration frequency on the substrate orientation is discussed. The square root of atomic mass dependence of the vertical vibration energy has been confirmed by using computational data for alkalis on the Al(111) and Cu(001) substrates. We have confirmed that in a wide range of submonolayer coverages the stretch mode energy remains nearly constant while the energy of in-plane polarized modes increases with the increase of alkali coverage. It was shown that the spectrum of both stretch and in-plane vibrations can be very sensitive to the adsorption position of alkali atoms and substrate orientation

  20. Formation and properties of metal-oxygen atomic chains

    DEFF Research Database (Denmark)

    Thijssen, W.H.A.; Strange, Mikkel; de Brugh, J.M.J.A.

    2008-01-01

    of longer atomic chains. The mechanical and electrical properties of these diatomic chains have been investigated by determining local vibration modes of the chain and by measuring the dependence of the average chain-conductance on the length of the chain. Additionally, we have performed calculations......Suspended chains consisting of single noble metal and oxygen atoms have been formed. We provide evidence that oxygen can react with and be incorporated into metallic one-dimensional atomic chains. Oxygen incorporation reinforces the linear bonds in the chain, which facilitates the creation...

  1. Atomic and electronic structure of surfaces theoretical foundations

    CERN Document Server

    Lannoo, Michel

    1991-01-01

    Surfaces and interfaces play an increasingly important role in today's solid state devices. In this book the reader is introduced, in a didactic manner, to the essential theoretical aspects of the atomic and electronic structure of surfaces and interfaces. The book does not pretend to give a complete overview of contemporary problems and methods. Instead, the authors strive to provide simple but qualitatively useful arguments that apply to a wide variety of cases. The emphasis of the book is on semiconductor surfaces and interfaces but it also includes a thorough treatment of transition metals, a general discussion of phonon dispersion curves, and examples of large computational calculations. The exercises accompanying every chapter will be of great benefit to the student.

  2. Phonon lineshapes in atom-surface scattering

    Energy Technology Data Exchange (ETDEWEB)

    MartInez-Casado, R [Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ (United Kingdom); Sanz, A S; Miret-Artes, S [Instituto de Fisica Fundamental, Consejo Superior de Investigaciones CientIficas, Serrano 123, E-28006 Madrid (Spain)

    2010-08-04

    Phonon lineshapes in atom-surface scattering are obtained from a simple stochastic model based on the so-called Caldeira-Leggett Hamiltonian. In this single-bath model, the excited phonon resulting from a creation or annihilation event is coupled to a thermal bath consisting of an infinite number of harmonic oscillators, namely the bath phonons. The diagonalization of the corresponding Hamiltonian leads to a renormalization of the phonon frequencies in terms of the phonon friction or damping coefficient. Moreover, when there are adsorbates on the surface, this single-bath model can be extended to a two-bath model accounting for the effect induced by the adsorbates on the phonon lineshapes as well as their corresponding lineshapes.

  3. The calculation of surface free energy based on embedded atom method for solid nickel

    International Nuclear Information System (INIS)

    Luo Wenhua; Hu Wangyu; Su Kalin; Liu Fusheng

    2013-01-01

    Highlights: ► A new solution for accurate prediction of surface free energy based on embedded atom method was proposed. ► The temperature dependent anisotropic surface energy of solid nickel was obtained. ► In isotropic environment, the approach does not change most predictions of bulk material properties. - Abstract: Accurate prediction of surface free energy of crystalline metals is a challenging task. The theory calculations based on embedded atom method potentials often underestimate surface free energy of metals. With an analytical charge density correction to the argument of the embedding energy of embedded atom method, an approach to improve the prediction for surface free energy is presented. This approach is applied to calculate the temperature dependent anisotropic surface energy of bulk nickel and surface energies of nickel nanoparticles, and the obtained results are in good agreement with available experimental data.

  4. Atom condensation on an atomically smooth surface: Ir, Re, W, and Pd on Ir(111)

    International Nuclear Information System (INIS)

    Wang, S.C.; Ehrlich, G.

    1991-01-01

    The distribution of condensing metal atoms over the two types of sites present on an atomically smooth Ir(111) has been measured in a field ion microscope. For Ir, Re, W, and Pd from a thermal source, condensing on Ir(111) at ∼20 K, the atoms are randomly distributed, as expected if they condense at the first site struck

  5. Surface energy and work function of elemental metals

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt; Rosengaard, N. M.

    1992-01-01

    We have performed an ab initio study of the surface energy and the work function for six close-packed surfaces of 40 elemental metals by means of a Green’s-function technique, based on the linear-muffin-tin-orbitals method within the tight-binding and atomic-sphere approximations. The results...... are in excellent agreement with a recent full-potential, all-electron, slab-supercell calculation of surface energies and work functions for the 4d metals. The present calculations explain the trend exhibited by the surface energies of the alkali, alkaline earth, divalent rare-earth, 3d, 4d, and 5d transition...

  6. Interaction of scandium and titanium atoms with a carbon surface containing five- and seven-membered rings

    International Nuclear Information System (INIS)

    Krasnov, P. O.; Eliseeva, N. S.; Kuzubov, A. A.

    2012-01-01

    The use of carbon nanotubes coated by atoms of transition metals to store molecular hydrogen is associated with the problem of the aggregation of these atoms, which leads to the formation of metal clusters. The quantum-chemical simulation of cluster models of the carbon surface of a graphene type with scandium and titanium atoms has been performed. It has been shown that the presence of five- and seven-membered rings, in addition to six-membered rings, in these structures makes it possible to strongly suppress the processes of the migration of metal atoms over the surface, preventing their clustering.

  7. Polishing Metal Mirrors to 0,025 Micron Surface Finish

    DEFF Research Database (Denmark)

    Pedersen, P. E.

    1978-01-01

    A research program undertaken by the Danish Atomic Energy Commission required the fabrication of metal mirrors measuring 1 m long by 53 mm wide, which had to be finished to extremely tight tolerances on thickness, plane-parallelism and surface characteristics. Progressively finer diamond compounds...... are employed to achieve a high gloss finish on the metal mirrors, which are used in polarized neutron experiments. This article describes the fabrication techniques developed at the Commission's Ris phi Central Workshop....

  8. Diffusion and surface alloying of gradient nanostructured metals

    Directory of Open Access Journals (Sweden)

    Zhenbo Wang

    2017-03-01

    Full Text Available Gradient nanostructures (GNSs have been optimized in recent years for desired performance. The diffusion behavior in GNS metals is crucial for understanding the diffusion mechanism and relative characteristics of different interfaces that provide fundamental understanding for advancing the traditional surface alloying processes. In this paper, atomic diffusion, reactive diffusion, and surface alloying processes are reviewed for various metals with a preformed GNS surface layer. We emphasize the promoted atomic diffusion and reactive diffusion in the GNS surface layer that are related to a higher interfacial energy state with respect to those in relaxed coarse-grained samples. Accordingly, different surface alloying processes, such as nitriding and chromizing, have been modified significantly, and some diffusion-related properties have been enhanced. Finally, the perspectives on current research in this field are discussed.

  9. Polarizabilities and hyperpolarizabilities of the alkali metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Fuentealba, P. (Chile Univ., Santiago (Chile). Departamento de Fisica and Centro de Mecanica Cuantica Aplicada (CMCA)); Reyes, O. (Chile Univ., Santiago (Chile). Dept. de Fisica)

    1993-08-14

    The electric static dipole polarizability [alpha], quadrupole polarizability C, dipole-quadrupole polarizability B, and the second dipole hyperpolarizability [gamma] have been calculated for the alkali metal atoms in the ground state. The results are based on a pseudopotential which is able to incorporate the very important core-valence correlation effect through a core polarization potential, and, in an empirical way, the main relativistic effects. The calculated properties compare very well with more elaborated calculations for the Li atom, excepting the second hyperpolarizability [gamma]. For the other atoms, there is neither theoretical nor experimental information about most of the higher polarizabilities. Hence, the results of this paper should be seen as a first attempt to give a complete account of the series expansion of the interaction energy of an alkali metal atom and a static electric field. (author).

  10. The nature of transition-metal-oxide surfaces

    Science.gov (United States)

    Henrich, V. E.

    The surfaces of the 3d-transition-metal oxides form a rich and important system in which to study the effects of atomic geometry, ligand coordination and d-orbital population on surface electronic structure and chemisorption. This article considers the properties of those surfaces in terms of the types of surface structures that can exist, including steps and point defects, and their relation to the experimental data that is available for well characterized, single-crystal surfaces. The electronic structure of nearly perfect surfaces is very similar to that of the bulk for many of the oxides that have been studied; atoms at step sites also appear to have properties similar to those of atoms on terraces. Point defects are often associated with surfaces 0 vacancies and attendant transfer of electrons to adjacent metal cations. Those cations are poorly screened from each other, and the excess charge is presumably shared between two or more cations having reduced ligand coordination. Point defects are generally more active for chemisorption than are perfect surfaces, however for Ti 2O 3 and V 2O 3, whose cations have 3d 1 and 3d 2 electronic configurations respectively, the cleaved (047) surface is more active than are surfaces having a high density of defects. The chemisorption behavior of both nearly perfect and defect surfaces of 3d-transition-metal oxides varies widely from one material to another, and it is suggestive to correlate this with cation d-orbital population. However, too few oxides have yet been studied to draw any firm conclusions. Additional theoretical work on perfect surfaces, defects and chemisorption is also necessary in order to gain a more complete understanding of transition-metal-oxide surfaces.

  11. Momentum densities and Compton profiles of alkali-metal atoms

    Indian Academy of Sciences (India)

    It is assumed that the dynamics of valence electrons of alkali-metal atoms can be well accounted for by a quantum-defect theoretic model while the core electrons may be supposed to move in a self-consistent field. This model is used to study the momentum properties of atoms from 3Li to 37Rb. The numerical results ...

  12. Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene

    Science.gov (United States)

    Sahin, H.; Peeters, F. M.

    2013-02-01

    The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale.

  13. Photocatalysis of Modified Transition Metal Oxide Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Batzill, Matthias

    2018-02-28

    The goal of this project has been to establish a cause-effect relationship for photocatalytic activity variations of different structures of the same material; and furthermore gain fundamental understanding on modification of photocatalysts by compositional or surface modifications. The reasoning is that gaining atomic scale understanding of how surface and bulk modifications alter the photo reactivity will lead to design principles for next generation photocatalysts. As a prototypical photocatalyst the research focused on TiO2 synthesized in well-defined single crystalline form to enable fundamental characterizations.We have obtained results in the following areas: (a) Preparation of epitaxial anataseTiO2 samples by pulsed laser deposition. (b) Comparison of hydrogen diffusion on different crystallographic surface. (c) Determining the stability of the TiO2(011)-2x1 reconstruction upon interactions with adsorbates. (d) Characterization of adsorption and (thermal and photo) reaction of molecules with nitro-endgroups, (e) Exploring the possibility of modifying planar model photocatalyst surfaces with graphene to enable fundamental studies on reported enhanced photocatalytic activities of graphene modified transition metal oxides, (f) gained fundamental understanding on the role of crystallographic polymorphs of the same material for their photocatalytic activities.

  14. Trends in the chemical properties in early transition metal carbide surfaces: A density functional study

    DEFF Research Database (Denmark)

    Kitchin, J.R.; Nørskov, Jens Kehlet; Barteau, M.A.

    2005-01-01

    In this paper we present density functional theory (DFT) investigations of the physical, chemical and electronic structure properties of several close-packed surfaces of early transition metal carbides, including beta-Mo2C(0 0 0 1), and the (1 1 1) surfaces of TiC, VC, NbC, and TaC. The results...... are in excellent agreement with experimental values of lattice constants and bulk moduli. The adsorption of atomic hydrogen is used as a probe to compare the chemical properties of various carbide surfaces. Hydrogen adsorbs more strongly to the metal-terminated carbide surfaces than to the corresponding closest......-packed pure metal surfaces, due to the tensile strain induced in the carbide surfaces upon incorporation of carbon into the lattice. Hydrogen atoms were found to adsorb more weakly on carbide surfaces than on the corresponding closest-packed pure metal surfaces only when there were surface carbon atoms...

  15. Surface and subsurface hydrogen: adsorption properties on transition metals and near-surface alloys.

    Science.gov (United States)

    Greeley, Jeff; Mavrikakis, Manos

    2005-03-03

    Periodic, self-consistent DFT-GGA calculations are used to study the thermochemical properties of both surface and subsurface atomic hydrogen on a variety of pure metals and near-surface alloys (NSAs). For surface hydrogen on pure metals, calculated site preferences, adsorption geometries, vibrational frequencies, and binding energies are reported and are found to be in good agreement with available experimental data. On NSAs, defined as alloys wherein a solute is present near the surface of a host metal in a composition different from the bulk composition, surface hydrogen generally binds more weakly than it binds to the pure-metal components composing the alloys. Some of the NSAs even possess the unusual property of binding hydrogen as weakly as the noble metals while, at the same time, dissociating H(2) much more easily. On both NSAs and pure metals, formation of surface hydrogen is generally exothermic with respect to H(2)(g). In contrast, formation of subsurface hydrogen is typically endothermic with respect to gas-phase H(2) (the only exception to this general statement is found for pure Pd). As with surface H, subsurface H typically binds more weakly to NSAs than to the corresponding pure-metal components of the alloys. The diffusion barrier for hydrogen from surface to subsurface sites, however, is usually lower on NSAs compared to the pure-metal components, suggesting that population of subsurface sites may occur more rapidly on NSAs.

  16. Simulations of atomic trajectories near a dielectric surface

    Energy Technology Data Exchange (ETDEWEB)

    Stern, N P; Alton, D J; Kimble, H J, E-mail: hjkimble@caltech.edu [Norman Bridge Laboratory of Physics 12-33, California Institute of Technology, Pasadena, CA 91125 (United States)

    2011-08-15

    We present a semiclassical model of an atom moving in the evanescent field of a microtoroidal resonator. Atoms falling through whispering-gallery modes can achieve strong, coherent coupling with the cavity at distances of approximately 100 nm from the surface; in this regime, surface-induced Casmir-Polder level shifts become significant for atomic motion and detection. Atomic transit events detected in recent experiments are analyzed with our simulation, which is extended to consider atom trapping in the evanescent field of a microtoroid.

  17. Fabrication of an all-metal atomic force microscope probe

    DEFF Research Database (Denmark)

    Rasmussen, Jan Pihl; Tang, Peter Torben; Hansen, Ole

    1997-01-01

    This paper presents a method for fabrication of an all-metal atomic force microscope probe (tip, cantilever and support) for optical read-out, using a combination of silicon micro-machining and electroforming. The paper describes the entire fabrication process for a nickel AFM-probe. In addition...

  18. Clustered field evaporation of metallic glasses in atom probe tomography.

    Science.gov (United States)

    Zemp, J; Gerstl, S S A; Löffler, J F; Schönfeld, B

    2016-03-01

    Field evaporation of metallic glasses is a stochastic process combined with spatially and temporally correlated events, which are referred to as clustered evaporation (CE). This phenomenon is investigated by studying the distance between consecutive detector hits. CE is found to be a strongly localized phenomenon (up to 3nm in range) which also depends on the type of evaporating ions. While a similar effect in crystals is attributed to the evaporation of crystalline layers, CE of metallic glasses presumably has a different - as yet unknown - physical origin. The present work provides new perspectives on quantification methods for atom probe tomography of metallic glasses. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. Metal nanoparticles via the atom-economy green approach.

    Science.gov (United States)

    Kalidindi, Suresh Babu; Sanyal, Udishnu; Jagirdar, Balaji R

    2010-05-03

    Metal nanoparticles (NPs) of Cu (air-stable), Ag, and Au have been prepared using an atom-economy green approach. Simple mechanical stirring of solid mixtures (no solvent) of a metal salt and ammonia borane at 60 degrees C resulted in the formation of metal NPs. In this reaction, ammonia borane is transformed into a BNH(x) polymer, which protects the NPs formed and halts their growth. This results in the formation of the BNH(x) polymer protected monodisperse NPs. Thus, ammonia borane used in these reactions plays a dual role (reducing agent and precursor for the stabilizing agent).

  20. Electrochemical nitridation of metal surfaces

    Science.gov (United States)

    Wang, Heli; Turner, John A.

    2015-06-30

    Electrochemical nitridation of metals and the produced metals are disclosed. An exemplary method of electrochemical nitridation of metals comprises providing an electrochemical solution at low temperature. The method also comprises providing a three-electrode potentiostat system. The method also comprises stabilizing the three-electrode potentiostat system at open circuit potential. The method also comprises applying a cathodic potential to a metal.

  1. Facile embedding of single vanadium atoms at the anatase TiO2(101) surface.

    Science.gov (United States)

    Koust, Stig; Arnarson, Logi; Moses, Poul G; Li, Zheshen; Beinik, Igor; Lauritsen, Jeppe V; Wendt, Stefan

    2017-04-05

    To understand the structure-reactivity relationships for mixed-metal oxide catalysts, well-defined systems are required. Mixtures of vanadia and titania (TiO 2 ) are of particular interest for application in heterogeneous catalysis, with TiO 2 often acting as the support. By utilizing high-resolution scanning tunneling microscopy, we studied the interaction of vanadium (V) with the anatase TiO 2 (101) surface in the sub-monolayer regime. At 80 K, metallic V nucleates into homogeneously distributed clusters onto the terraces with no preference for nucleation at the step edges. However, embedding of single V atoms into TiO 2 occurs following annealing at room temperature. In conjunction with X-ray photoelectron spectroscopy data and density functional theory calculations, we propose that monomeric V atoms occupy positions of regular surface Ti sites, i.e., Ti atoms are substituted by V atoms.

  2. Shuttling single metal atom into and out of a metal nanoparticle.

    Science.gov (United States)

    Wang, Shuxin; Abroshan, Hadi; Liu, Chong; Luo, Tian-Yi; Zhu, Manzhou; Kim, Hyung J; Rosi, Nathaniel L; Jin, Rongchao

    2017-10-10

    It has long been a challenge to dope metal nanoparticles with a specific number of heterometal atoms at specific positions. This becomes even more challenging if the heterometal belongs to the same group as the host metal because of the high tendency of forming a distribution of alloy nanoparticles with different numbers of dopants due to the similarities of metals in outmost electron configuration. Herein we report a new strategy for shuttling a single Ag or Cu atom into a centrally hollow, rod-shaped Au 24 nanoparticle, forming AgAu 24 and CuAu 24 nanoparticles in a highly controllable manner. Through a combined approach of experiment and theory, we explain the shuttling pathways of single dopants into and out of the nanoparticles. This study shows that the single dopant is shuttled into the hollow Au 24 nanoparticle either through the apex or side entry, while shuttling a metal atom out of the Au 25 to form the Au 24 nanoparticle occurs mainly through the side entry.Doping a metal nanocluster with heteroatoms dramatically changes its properties, but it remains difficult to dope with single-atom control. Here, the authors devise a strategy to dope single atoms of Ag or Cu into hollow Au nanoclusters, creating precise alloy nanoparticles atom-by-atom.

  3. Soft-landing deposition of radioactive probe atoms on surfaces

    NARCIS (Netherlands)

    Laurens, C.R; Rosu, M.F; Pleiter, F; Niesen, L

    1999-01-01

    We present a method to deposit a wide range of radioactive probe atoms on surfaces, without introducing lattice damage or contaminating the surface with other elements or isotopes. In this method, the probe atoms are mass-separated using an isotope separa-tor, decelerated to 5 eV, and directly

  4. Functionalised metal-organic frameworks : A novel approach to stabilising single metal atoms

    NARCIS (Netherlands)

    Szilagyi, P.A.; Rogers, D. M.; Zaiser, I.; Callini, E; Turner, Stuart; Borgschulte, A; Züttel, A.; Geerlings, J.J.C.; Hirscher, M; Dam, B.

    2017-01-01

    We have investigated the potential of metal-organic frameworks for immobilising single atoms of transition metals using a model system of Pd supported on NH2-MIL-101(Cr). Our transmission electron microscopy and in situ Raman spectroscopy results give evidence for the first time that

  5. Use of surface area computations to describe atom-atom interactions.

    Science.gov (United States)

    de La Cruz, X; Calvo, M

    2001-06-01

    Accessible surface (ASA) and atomic contact (ACA) areas are powerful tools for protein structure analysis. However, their use for analysis purposes could be extended if a relationship between them and protein stability could be found. At present, this is the case only for ASAs, which have been used to assess the contribution of the hydrophobic effect to protein stability. In the present work we study whether there is a relationship between atomic contact areas and the free energy associated to atom-atom interactions. We utilise a model in which the contribution of atomic interactions to protein stability is expressed as a linear function of the accessible surface area buried between atom pairs. We assess the validity of this hypothesis, using a set of 124 lysozyme mutants (Matthews, 1995, Adv Protein Chem, 249-278) for which both the X-ray structure and the experimental stability are known. We tested this assumption for residue representations with increasing numbers of atom types. Our results indicate that for simple residue representations, with only 4 to 5 atom types, there is not a clear linear relationship between stability and buried accessible area. However, this relationship is observed for representations with 6 to 9 atom types, where gross heterogeneities in the atom type definition are eliminated. Finally, we also study a version of the linear model in which the atom- atom interactions are represented utilising a simple function for the buried accessible area, which may be useful for protein structure prediction studies.

  6. Metal Sorption to Dolomite Surfaces

    International Nuclear Information System (INIS)

    Brady, P.V.; Papenguth, H.W.; Kelly, J.W.

    1999-01-01

    Potential human intrusion into the Waste Isolation Pilot Plant (WIPP) might release actinides into the Culebra Dolomite where sorption reactions will affect of radiotoxicity from the repository. Using a limited residence time reactor the authors have measured Ca, Mg, Nd adsorption/exchange as a function of ionic strength, P CO2 , and pH at 25 C. By the same approach, but using as input radioactive tracers, adsorption/exchange of Am, Pu, U, and Np on dolomite were measured as a function of ionic strength, P CO2 , and pH at 25 C. Metal adsorption is typically favored at high pH. Calcium and Mg adsorb in near-stoichiometric proportions except at high pH. Adsorption of Ca and Mg is diminished at high ionic strengths (e.g., 0.5M NaCl) pointing to association of Na + with the dolomite surface, and the possibility that Ca and Mg sorb as hydrated, outer-sphere complexes. Sulfate amplifies sorption of Ca and Mg, and possibly Nd as well. Exchange of Nd for surface Ca is favored at high pH, and when Ca levels are low. Exchange for Ca appears to control attachment of actinides to dolomite as well, and high levels of Ca 2+ in solution will decrease Kds. At the same time, to the extent that high P CO2 increase Ca 2+ levels, JK d s will decrease with CO 2 levels as well, but only if sorbing actinide-carbonate complexes are not observed to form (Am-carbonate complexes appear to sorb; Pu-complexes might sorb as well; U-carbonate complexation leads to desorption). This indirect CO 2 effect is observed primarily at, and above, neutral pH. High NaCl levels do not appear to affect to actinide K d s

  7. Metal (Hydr)oxides@Polymer Core-Shell Strategy to Metal Single-Atom Materials.

    Science.gov (United States)

    Zhang, Maolin; Wang, Yang-Gang; Chen, Wenxing; Dong, Juncai; Zheng, Lirong; Luo, Jun; Wan, Jiawei; Tian, Shubo; Cheong, Weng-Chon; Wang, Dingsheng; Li, Yadong

    2017-08-16

    Preparing metal single-atom materials is currently attracting tremendous attention and remains a significant challenge. Herein, we report a novel core-shell strategy to synthesize single-atom materials. In this strategy, metal hydroxides or oxides are coated with polymers, followed by high-temperature pyrolysis and acid leaching, metal single atoms are anchored on the inner wall of hollow nitrogen-doped carbon (CN) materials. By changing metal precursors or polymers, we demonstrate the successful synthesis of different metal single atoms dispersed on CN materials (SA-M/CN, M = Fe, Co, Ni, Mn, FeCo, FeNi, etc.). Interestingly, the obtained SA-Fe/CN exhibits much higher catalytic activity for hydroxylation of benzene to phenol than Fe nanoparticles/CN (45% vs 5% benzene conversion). First-principle calculations further reveal that the high reactivity originates from the easier formation of activated oxygen species at the single Fe site. Our methodology provides a convenient route to prepare a variety of metal single-atom materials representing a new class of catalysts.

  8. Electronegativity determination of individual surface atoms by atomic force microscopy

    Czech Academy of Sciences Publication Activity Database

    Onoda, J.; Ondráček, Martin; Jelínek, Pavel; Sugimoto, Y.

    2017-01-01

    Roč. 8, Apr (2017), 1-6, č. článku 15155. ISSN 2041-1723 R&D Projects: GA ČR(CZ) GC14-16963J Institutional support: RVO:68378271 Keywords : AFM * DFT * electronegativity * surface science Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 12.124, year: 2016

  9. Designing porous metallic glass compact enclosed with surface iron oxides

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Jae Young; Park, Hae Jin; Hong, Sung Hwan; Kim, Jeong Tae; Kim, Young Seok; Park, Jun-Young; Lee, Naesung [Hybrid Materials Center (HMC), Faculty of Nanotechnology and Advanced Materials Engineering, Sejong University, 209 Neungdong-ro, Gwangjin-gu, Seoul 143-747 (Korea, Republic of); Seo, Yongho [Graphene Research Institute (GRI) & HMC, Faculty of Nanotechnology and Advanced Materials Engineering, Sejong University, 209 Neungdong-ro, Gwangjin-gu, Seoul 143-747 (Korea, Republic of); Park, Jin Man, E-mail: jinman_park@hotmail.com [Global Technology Center, Samsung Electronics Co., Ltd, 129 Samsung-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 443-742 (Korea, Republic of); Kim, Ki Buem, E-mail: kbkim@sejong.ac.kr [Hybrid Materials Center (HMC), Faculty of Nanotechnology and Advanced Materials Engineering, Sejong University, 209 Neungdong-ro, Gwangjin-gu, Seoul 143-747 (Korea, Republic of)

    2015-06-25

    Highlights: • Porous metallic glass compact was developed using electro-discharge sintering process. • Uniform PMGC can only be achieved when low electrical input energy was applied. • Functional iron-oxides were formed on the surface of PMGCs by hydrothermal technique. - Abstract: Porous metallic glass compact (PMGC) using electro-discharge sintering (EDS) process of gas atomized Zr{sub 41.2}Ti{sub 13.8}Cu{sub 12.5}Ni{sub 10}Be{sub 22.5} metallic glass powder was developed. The formation of uniform PMGC can only be achieved when low electrical input energy was applied. Functional iron-oxides were formed on the surface of PMGCs by hydrothermal technique. This finding suggests that PMGC can be applied in the new area such as catalyst via hydrothermal technique and offer a promising guideline for using the metallic glasses as a potential functional application.

  10. Real-time study of the adiabatic energy loss in an atomic collision with a metal cluster.

    Science.gov (United States)

    Baer, Roi; Siam, Nidal

    2004-10-01

    Gas-phase hydrogen atoms are accelerated towards metallic surfaces in their vicinity. As it approaches the surface, the velocity of an atom increases and this motion excites the metallic electrons, causing energy loss to the atom. This dissipative dynamics is frequently described as atomic motion under friction, where the friction coefficient is obtained from ab initio calculations assuming a weak interaction and slow atom. This paper tests the aforementioned approach by comparing to a real-time Ehrenfest molecular dynamics simulation of such a process. The electrons are treated realistically using standard approximations to time-dependent density functional theory. We find indeed that the electronic excitations produce a friction-like force on the atom. However, the friction coefficient strongly depends on the direction of the motion of the atom: it is large when the atom is moving towards the cluster and much smaller when the atom is moving away. It is concluded that a revision of the model for energy dissipation at metallic surfaces, at least for clusters, may be necessary. (c) 2004 American Institute of Physics

  11. An introduction to surface alloying of metals

    CERN Document Server

    Hosmani, Santosh S; Goyal, Rajendra Kumar

    2014-01-01

    An Introduction to Surface Alloying of Metals aims to serve as a primer to the basic aspects of surface alloying of metals. The book serves to elucidate fundamentals of surface modification and their engineering applications. The book starts with basics of surface alloying and goes on to cover key surface alloying methods, such as carburizing, nitriding, chromizing, duplex treatment, and the characterization of surface layers. The book will prove useful to students at both the undergraduate and graduate levels, as also to researchers and practitioners looking for a quick introduction to surface alloying.

  12. Clustered field evaporation of metallic glasses in atom probe tomography

    International Nuclear Information System (INIS)

    Zemp, J.; Gerstl, S.S.A.; Löffler, J.F.; Schönfeld, B.

    2016-01-01

    Field evaporation of metallic glasses is a stochastic process combined with spatially and temporally correlated events, which are referred to as clustered evaporation (CE). This phenomenon is investigated by studying the distance between consecutive detector hits. CE is found to be a strongly localized phenomenon (up to 3 nm in range) which also depends on the type of evaporating ions. While a similar effect in crystals is attributed to the evaporation of crystalline layers, CE of metallic glasses presumably has a different – as yet unknown – physical origin. The present work provides new perspectives on quantification methods for atom probe tomography of metallic glasses. - Highlights: • Field evaporation of metallic glasses is heterogeneous on a scale of up to 3 nm. • Amount of clustered evaporation depends on ion species and temperature. • Length scales of clustered evaporation and correlative evaporation are similar.

  13. Structural and vibrational studies of clean and chemisorbed metal surfaces

    International Nuclear Information System (INIS)

    Jiang, Qing-Tang.

    1992-01-01

    Using Medium Energy Ion Scattering, we have studied the structural and vibrational properties of a number of clean and chemisorbed metal surfaces. The work presented in this thesis is mainly of a fundamental nature. However, it is believed that an atomistic understanding of the forces that affect surface structural and vibrational properties can have a beneficial impact on a large number of areas of applied nature. We find that the surface structure of Cu(001) follows the common trend for metal surfaces, where a small oscillatory relaxation exists beginning with a slight contraction in the top layer. In addition, the surface vibrational amplitude is enhanced (as s usually the case) by ∼80%. A detailed analysis of our data shows an unexpected anisotropy of the vibrational amplitude, such that the out-of-plane vibrational amplitude is 30% smaller than the in-plane vibrational amplitude. The unexpected results may imply a large tensile stress on Cu(001). Upon adsorption of 1/4 of a monolayer of S, a p(2 x 2)-S/Cu(001) surface is created. This submonolayer amount of S atoms makes the surface bulk-like, in which the anisotropy of the surface vibrations is removed and the first interlayer contraction is lifted. By comparing our model to earlier contradictory results on this controversial system. We find excellent agreement with a recent LEED study. The presence of 0.1 monolayer of Ca atoms on the Au(113) surface induces a drastic atomic rearrangements, in which half of the top layer Au atoms are missing and a (1 x 2) symmetry results. In addition, the first interlayer spacing of Au(113) is significantly reduced. Our results are discussed in terms of the energy balance between competing surface electronic charge densities

  14. Atomization of Impinging Droplets on Superheated Superhydrophobic Surfaces

    Science.gov (United States)

    Emerson, Preston; Crockett, Julie; Maynes, Daniel

    2017-11-01

    Water droplets impinging smooth superheated surfaces may be characterized by dynamic vapor bubbles rising to the surface, popping, and causing a spray of tiny droplets to erupt from the droplet. This spray is called secondary atomization. Here, atomization is quantified experimentally for water droplets impinging superheated superhydrophobic surfaces. Smooth hydrophobic and superhydrophobic surfaces with varying rib and post microstructuring were explored. Each surface was placed on an aluminum heating block, and impingement events were captured with a high speed camera at 3000 fps. For consistency among tests, all events were normalized by the maximum atomization found over a range of temperatures on a smooth hydrophobic surface. An estimate of the level of atomization during an impingement event was created by quantifying the volume of fluid present in the atomization spray. Droplet diameter and Weber number were held constant, and atomization was found for a range of temperatures through the lifetime of the impinging droplet. The Leidenfrost temperature was also determined and defined to be the lowest temperature at which atomization ceases to occur. Both atomization and Leidenfrost temperature increase with decreasing pitch (distance between microstructures).

  15. Multiple atomic scale solid surface interconnects for atom circuits and molecule logic gates

    International Nuclear Information System (INIS)

    Joachim, C; Martrou, D; Gauthier, S; Rezeq, M; Troadec, C; Jie Deng; Chandrasekhar, N

    2010-01-01

    The scientific and technical challenges involved in building the planar electrical connection of an atomic scale circuit to N electrodes (N > 2) are discussed. The practical, laboratory scale approach explored today to assemble a multi-access atomic scale precision interconnection machine is presented. Depending on the surface electronic properties of the targeted substrates, two types of machines are considered: on moderate surface band gap materials, scanning tunneling microscopy can be combined with scanning electron microscopy to provide an efficient navigation system, while on wide surface band gap materials, atomic force microscopy can be used in conjunction with optical microscopy. The size of the planar part of the circuit should be minimized on moderate band gap surfaces to avoid current leakage, while this requirement does not apply to wide band gap surfaces. These constraints impose different methods of connection, which are thoroughly discussed, in particular regarding the recent progress in single atom and molecule manipulations on a surface.

  16. Hydrogen collisions with transition metal surfaces: Universal electronically nonadiabatic adsorption

    Science.gov (United States)

    Dorenkamp, Yvonne; Jiang, Hongyan; Köckert, Hansjochen; Hertl, Nils; Kammler, Marvin; Janke, Svenja M.; Kandratsenka, Alexander; Wodtke, Alec M.; Bünermann, Oliver

    2018-01-01

    Inelastic scattering of H and D atoms from the (111) surfaces of six fcc transition metals (Au, Pt, Ag, Pd, Cu, and Ni) was investigated, and in each case, excitation of electron-hole pairs dominates the inelasticity. The results are very similar for all six metals. Differences in the average kinetic energy losses between metals can mainly be attributed to different efficiencies in the coupling to phonons due to the different masses of the metal atoms. The experimental observations can be reproduced by molecular dynamics simulations based on full-dimensional potential energy surfaces and including electronic excitations by using electronic friction in the local density friction approximation. The determining factors for the energy loss are the electron density at the surface, which is similar for all six metals, and the mass ratio between the impinging atoms and the surface atoms. Details of the electronic structure of the metal do not play a significant role. The experimentally validated simulations are used to explore sticking over a wide range of incidence conditions. We find that the sticking probability increases for H and D collisions near normal incidence—consistent with a previously reported penetration-resurfacing mechanism. The sticking probability for H or D on any of these metals may be represented as a simple function of the incidence energy, Ein, metal atom mass, M, and incidence angle, 𝜗i n. S =(S0+a ṡEi n+b ṡM ) *(1 -h (𝜗i n-c ) (1 -cos(𝜗 i n-c ) d ṡh (Ei n-e ) (Ei n-e ) ) ) , where h is the Heaviside step function and for H, S0 = 1.081, a = -0.125 eV-1, b =-8.40 ṡ1 0-4 u-1, c = 28.88°, d = 1.166 eV-1, and e = 0.442 eV; whereas for D, S0 = 1.120, a = -0.124 eV-1, b =-1.20 ṡ1 0-3 u-1, c = 28.62°, d = 1.196 eV-1, and e = 0.474 eV.

  17. Chemical Dynamics at Surfaces of Metal Nanomaterials

    Science.gov (United States)

    2014-07-23

    method to determine 3D molecular structures One of the major problems in experimentally studying heterogeneous catalysis is the lack of tools...the determinations of molecular structures and dynamics on the surfaces of metal nanomaterials – the critical component of heterogeneous catalysts...for the determinations of molecular structures on the surfaces of metal nanomaterials. Practical catalysts, e.g. oxide-supported metal clusters, are

  18. Determination of metals in atmospheric particulates using atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Alduan, F.A.; Capdevila, C.

    1979-01-01

    Nineteen trace metals in atmospheric samples have been determined by atomic absorption spectrometry, using a graphite furnace for most elements. Paper filters have been used to collect air samples. The sample preparation procedure involves the removal of organic matter and the conversion of the metals to soluble salts by ashing the filters in an oxygen plasma at 125 deg C for 6 h. and by subsequent dissolution in HN0 3 HCl solution. The sensitivities achieved are in the range of 2,5.10 -5 and 6,3.10 -3 μg/m 3 , for an air volume of 2000 m 3 . (author)

  19. Controlled Fabrication of Metallic Electrodes with Atomic Separation

    DEFF Research Database (Denmark)

    Morpurgo, A.; Robinson, D.; M. Marcus, C.

    1998-01-01

    We report a new technique for fabricating metallic electrodes on insulating substrates with separations on the 1 nm scale. The fabrication technique, which combines lithographic and electrochemical methods, provides atomic resolution without requiring sophisticated instrumentation. The process...... is simple, controllable, reversible, and robust, allowing rapid fabrication of electrode pairs with high yield. We expect the method to prove useful in interfacing molecular-scale structures to macroscopic probes and electronic devices ....

  20. Direct atomic absorption determination of silicon in metallic niobium

    International Nuclear Information System (INIS)

    Blinova, Eh.S.; Guzeev, I.D.; Nedler, V.V.; Khokhrin, V.M.

    1984-01-01

    Consideration is being given to realization of the basic advantage of non-flame atomizer-analysis of directly solid samples-for silicon determination in niobium for the content of the first one of less than 1x10 -3 mass %. Analysis technique is described. Diagrams of the dependences of atomic silicon absorption in graphite cells of usual type as well as lined by tungsten carbide and atomic silicon absorption on the value of niobium weighed amount are presented. It is shown that Si determination in metallic niobium according to aqueous reference solutions results in understatement of results 2.4 times. The optimal conditions for Si determination in niobium are the following: 2400 deg C temperature, absence of carbon and oxygen. Different niobium specimens with the known silicon content were used as reference samples

  1. Probing Magnetism in 2D Molecular Networks after in Situ Metalation by Transition Metal Atoms.

    Science.gov (United States)

    Schouteden, K; Ivanova, Ts; Li, Z; Iancu, V; Janssens, E; Van Haesendonck, C

    2015-03-19

    Metalated molecules are the ideal building blocks for the bottom-up fabrication of, e.g., two-dimensional arrays of magnetic particles for spintronics applications. Compared to chemical synthesis, metalation after network formation by an atom beam can yield a higher degree of control and flexibility and allows for mixing of different types of magnetic atoms. We report on successful metalation of tetrapyridyl-porphyrins (TPyP) by Co and Cr atoms, as demonstrated by scanning tunneling microscopy experiments. For the metalation, large periodic networks formed by the TPyP molecules on a Ag(111) substrate are exposed in situ to an atom beam. Voltage-induced dehydrogenation experiments support the conclusion that the porphyrin macrocycle of the TPyP molecule incorporates one transition metal atom. The newly synthesized Co-TPyP and Cr-TPyP complexes exhibit striking differences in their electronic behavior, leading to a magnetic character for Cr-TPyP only as evidenced by Kondo resonance measurements.

  2. The structural and electronic properties of metal atoms adsorbed on graphene

    Science.gov (United States)

    Liu, Wenjiang; Zhang, Cheng; Deng, Mingsen; Cai, Shaohong

    2017-09-01

    Based on density functional theory (DFT), we studied the structural and electronic properties of seven different metal atoms adsorbed on graphene (M + graphene). The geometries, adsorption energies, density of states (DOS), band structures, electronic dipole moment, magnetic moment and work function (WF) of M + graphene were calculated. The adsorption energies ΔE indicated that Li, Na, K, Ca and Fe adsorbed on graphene were tending to form stable structures. However, diffusion would occur on Cu and Ag adsorbed on graphene. In addition, the electronic structure near the Fermi level of graphene was significantly affected by Fe (Cu and Ag), compared with Li (Na, K and Ca). The electronic dipole moment and magnetic moment of M + graphene were sensitive to the adsorbed metal atoms. Moreover, we found electropositive (electronegative) adsorption can decrease (increase) the WF of the surface. Specially, the WF of Ag + graphene and Fe + graphene would increase because surface dipole moment make a contribution to electron.

  3. Surface microstructure of bitumen characterized by atomic force microscopy.

    Science.gov (United States)

    Yu, Xiaokong; Burnham, Nancy A; Tao, Mingjiang

    2015-04-01

    Bitumen, also called asphalt binder, plays important roles in many industrial applications. It is used as the primary binding agent in asphalt concrete, as a key component in damping systems such as rubber, and as an indispensable additive in paint and ink. Consisting of a large number of hydrocarbons of different sizes and polarities, together with heteroatoms and traces of metals, bitumen displays rich surface microstructures that affect its rheological properties. This paper reviews the current understanding of bitumen's surface microstructures characterized by Atomic Force Microscopy (AFM). Microstructures of bitumen develop to different forms depending on crude oil source, thermal history, and sample preparation method. While some bitumens display surface microstructures with fine domains, flake-like domains, and dendrite structuring, 'bee-structures' with wavy patterns several micrometers in diameter and tens of nanometers in height are commonly seen in other binders. Controversy exists regarding the chemical origin of the 'bee-structures', which has been related to the asphaltene fraction, the metal content, or the crystallizing waxes in bitumen. The rich chemistry of bitumen can result in complicated intermolecular associations such as coprecipitation of wax and metalloporphyrins in asphaltenes. Therefore, it is the molecular interactions among the different chemical components in bitumen, rather than a single chemical fraction, that are responsible for the evolution of bitumen's diverse microstructures, including the 'bee-structures'. Mechanisms such as curvature elasticity and surface wrinkling that explain the rippled structures observed in polymer crystals might be responsible for the formation of 'bee-structures' in bitumen. Despite the progress made on morphological characterization of bitumen using AFM, the fundamental question whether the microstructures observed on bitumen surfaces represent its bulk structure remains to be addressed. In addition

  4. Single atom self-diffusion on nickel surfaces

    International Nuclear Information System (INIS)

    Tung, R.T.; Graham, W.R.

    1980-01-01

    Results of a field ion microscope study of single atom self-diffusion on Ni(311), (331), (110), (111) and (100) planes are presented, including detailed information on the self-diffusion parameters on (311), (331), and (110) surfaces, and activation energies for diffusion on the (111), and (100) surfaces. Evidence is presented for the existence of two types of adsorption site and surface site geometry for single nickel atoms on the (111) surface. The presence of adsorbed hydrogen on the (110), (311), and (331) surfaces is shown to lower the onset temperature for self-diffusion on these planes. (orig.)

  5. Atomic forces between noble gas atoms, alkali ions, and halogen ions for surface interactions

    Science.gov (United States)

    Wilson, J. W.; Outlaw, R. A.; Heinbockel, J. H.

    1988-01-01

    The components of the physical forces between noble gas atoms, alkali ions, and halogen ions are analyzed and a data base developed from analysis of the two-body potential data, the alkali-halide molecular data, and the noble gas crystal and salt crystal data. A satisfactory global fit to this molecular and crystal data is then reproduced by the model to within several percent. Surface potentials are evaluated for noble gas atoms on noble gas surfaces and salt crystal surfaces with surface tension neglected. Within this context, the noble gas surface potentials on noble gas and salt crystals are considered to be accurate to within several percent.

  6. Ultrafast terahertz control of extreme tunnel currents through single atoms on a silicon surface

    DEFF Research Database (Denmark)

    Jelic, Vedran; Iwaszczuk, Krzysztof; Nguyen, Peter H.

    2017-01-01

    Ultrafast control of current on the atomic scale is essential for future innovations in nanoelectronics. Extremely localized transient electric fields on the nanoscale can be achieved by coupling picosecond duration terahertz pulses to metallic nanostructures. Here, we demonstrate terahertz...... scanning tunnelling microscopy (THz-STM) in ultrahigh vacuum as a new platform for exploring ultrafast non-equilibrium tunnelling dynamics with atomic precision. Extreme terahertz-pulse-driven tunnel currents up to 10(7) times larger than steady-state currents in conventional STM are used to image...... individual atoms on a silicon surface with 0.3nm spatial resolution. At terahertz frequencies, the metallic-like Si(111)-(7 x 7) surface is unable to screen the electric field from the bulk, resulting in a terahertz tunnel conductance that is fundamentally different than that of the steady state. Ultrafast...

  7. Effects of single metal atom (Pt, Pd, Rh and Ru) adsorption on the photocatalytic properties of anatase TiO2

    Science.gov (United States)

    Jin, Cui; Dai, Ying; Wei, Wei; Ma, Xiangchao; Li, Mengmeng; Huang, Baibiao

    2017-12-01

    The effects of single metal atom (Pt, Pd, Rh and Ru) adsorption on the photocatalytic properties of anatase TiO2 are investigated by means of the first-principles calculations based on density functional theory (DFT). Our results show that the most stable adsorption site for single metal atom on anatase TiO2 (101) surface is the bridge site formed by two twofold coordinated oxygen (O2c) atoms at the step edge. Due to the charge transfer from metal atoms to anatase TiO2 (101) surface, the work function of adsorbed surface is significantly smaller than the clean one, indicating enhanced surface activity. Fukui functions are highly localized around the isolated metal atoms, indicating that single metal atoms on anatase TiO2 (101) surface serve as the active reduction and oxidation sites in the photocatalytic process. Photo-induced electrons in the electronically excited TiO2 photocatalyst can be transferred to target species through the deposited single atoms. The band structures of host TiO2 are almost unchanged upon the adsorption, and the metal induced states are located in the band gap of the host. Remarkably, due to the metal atoms adsorption, the upward shift of conduction band edge will improve the reducing capacity of anatase TiO2. Moreover, when single metal atoms are adsorbed, potential energy of topmost surface Ti atoms turns to get close to the vacuum level, which significantly facilitates the electron transfer for hydrogen evolution. Results in this work provide new insights into improving the photocatalytic performance by single metal atoms adsorption.

  8. Tailoring optical metamaterials to tune the atom-surface Casimir-Polder interaction.

    Science.gov (United States)

    Chan, Eng Aik; Aljunid, Syed Abdullah; Adamo, Giorgio; Laliotis, Athanasios; Ducloy, Martial; Wilkowski, David

    2018-02-01

    Metamaterials are fascinating tools that can structure not only surface plasmons and electromagnetic waves but also electromagnetic vacuum fluctuations. The possibility of shaping the quantum vacuum is a powerful concept that ultimately allows engineering the interaction between macroscopic surfaces and quantum emitters such as atoms, molecules, or quantum dots. The long-range atom-surface interaction, known as Casimir-Polder interaction, is of fundamental importance in quantum electrodynamics but also attracts a significant interest for platforms that interface atoms with nanophotonic devices. We perform a spectroscopic selective reflection measurement of the Casimir-Polder interaction between a Cs(6P 3/2 ) atom and a nanostructured metallic planar metamaterial. We show that by engineering the near-field plasmonic resonances of the metamaterial, we can successfully tune the Casimir-Polder interaction, demonstrating both a strong enhancement and reduction with respect to its nonresonant value. We also show an enhancement of the atomic spontaneous emission rate due to its coupling with the evanescent modes of the nanostructure. Probing excited-state atoms next to nontrivial tailored surfaces is a rigorous test of quantum electrodynamics. Engineering Casimir-Polder interactions represents a significant step toward atom trapping in the extreme near field, possibly without the use of external fields.

  9. Modeling noncontact atomic force microscopy resolution on corrugated surfaces

    Directory of Open Access Journals (Sweden)

    Kristen M. Burson

    2012-03-01

    Full Text Available Key developments in NC-AFM have generally involved atomically flat crystalline surfaces. However, many surfaces of technological interest are not atomically flat. We discuss the experimental difficulties in obtaining high-resolution images of rough surfaces, with amorphous SiO2 as a specific case. We develop a quasi-1-D minimal model for noncontact atomic force microscopy, based on van der Waals interactions between a spherical tip and the surface, explicitly accounting for the corrugated substrate (modeled as a sinusoid. The model results show an attenuation of the topographic contours by ~30% for tip distances within 5 Å of the surface. Results also indicate a deviation from the Hamaker force law for a sphere interacting with a flat surface.

  10. SASP - Symposium on atomic, cluster and surface physics '94

    International Nuclear Information System (INIS)

    Maerk, T.D.; Schrittwieser, R.; Smith, D.

    1994-01-01

    This international symposium (Founding Chairman: W. Lindinger, Innsbruck) is one in a continuing biennial series of conferences which seeks to promote the growth of scientific knowledge and its effective exchange among scientists in the field of atomic, molecular, cluster and surface physics and related areas. The symposium deals in particular with interactions between ions, electrons, photons, atoms, molecules, and clusters and their interactions with surfaces. (author)

  11. Spatial Distributions of Metal Atoms During Carbon SWNTs Formation: Measurements and Modelling

    Science.gov (United States)

    Cau, M.; Dorval, N.; Attal-Tretout, B.; Cochon, J. L.; Loiseau, A.; Farhat, S.; Hinkov, I.; Scott, C. D.

    2004-01-01

    Experiments and modelling have been undertaken to clarify the role of metal catalysts during single-wall carbon nanotube formation. For instance, we wonder whether the metal catalyst is active as an atom, a cluster, a liquid or solid nanoparticle [1]. A reactor has been developed for synthesis by continuous CO2-laser vaporisation of a carbon-nickel-cobalt target in laminar helium flow. The laser induced fluorescence technique [2] is applied for local probing of gaseous Ni, Co and CZ species throughout the hot carbon flow of the target heated up to 3500 K. A rapid depletion of C2 in contrast to the spatial extent of metal atoms is observed in the plume (Fig. 1). This asserts that C2 condenses earlier than Ni and Co atoms.[3, 4]. The depletion is even faster when catalysts are present. It may indicate that an interaction between metal atoms and carbon dimers takes place in the gas as soon as they are expelled from the target surface. Two methods of modelling are used: a spatially I-D calculation developed originally for the arc process [5], and a zero-D time dependent calculation, solving the chemical kinetics along the streamlines [6]. The latter includes Ni cluster formation. The peak of C2 density is calculated close to the target surface where the temperature is the highest. In the hot region, C; is dominant. As the carbon products move away from the target and mix with the ambient helium, they recombine into larger clusters, as demonstrated by the peak of C5 density around 1 mm. The profile of Ni-atom density compares fairly well with the measured one (Fig. 2). The early increase is due to the drop of temperature, and the final decrease beyond 6 mm results from Ni cluster formation at the eutectic temperature (approx.1600 K).

  12. Local Oxidation Nanolithography on Metallic Transition Metal Dichalcogenides Surfaces

    Directory of Open Access Journals (Sweden)

    Elena Pinilla-Cienfuegos

    2016-09-01

    Full Text Available The integration of atomically-thin layers of two dimensional (2D materials in nanodevices demands for precise techniques at the nanoscale permitting their local modification, structuration or resettlement. Here, we present the use of Local Oxidation Nanolithography (LON performed with an Atomic Force Microscope (AFM for the patterning of nanometric motifs on different metallic Transition Metal Dichalcogenides (TMDCs. We show the results of a systematic study of the parameters that affect the LON process as well as the use of two different modes of lithographic operation: dynamic and static. The application of this kind of lithography in different types of TMDCs demonstrates the versatility of the LON for the creation of accurate and reproducible nanopatterns in exfoliated 2D-crystals and reveals the influence of the chemical composition and crystalline structure of the systems on the morphology of the resultant oxide motifs.

  13. Scattering of atomic and molecular ions from single crystal surfaces of Cu, Ag and Fe

    International Nuclear Information System (INIS)

    Zoest, J.M. van.

    1986-01-01

    This thesis deals with analysis of crystal surfaces of Cu, Ag and Fe with Low Energy Ion scattering Spectroscopy (LEIS). Different atomic and molecular ions with fixed energies below 7 keV are scattered by a metal single crystal (with adsorbates). The energy and direction of the scattered particles are analysed for different selected charge states. In that way information can be obtained concerning the composition and atomic and electronic structure of the single crystal surface. Energy spectra contain information on the composition of the surface, while structural atomic information is obtained by direction measurements (photograms). In Ch.1 a description is given of the experimental equipment, in Ch.2 a characterization of the LEIS method. Ch.3 deals with the neutralization of keV-ions in surface scattering. Two different ways of data interpretation are presented. First a model is treated in which the observed directional dependence of neutralization action of the first atom layer of the surface is presented by a laterally varying thickness of the neutralizing layer. Secondly it is shown that the data can be reproduced by a more realistic, physical model based on atomic transition matrix elements. In Ch.4 the low energy hydrogen scattering is described. The study of the dissociation of H 2 + at an Ag surface r0230ted in a model based on electronic dissociation, initialized by electron capture into a repulsive (molecular) state. In Ch.5 finally the method is applied to the investigation of the surface structure of oxidized Fe. (Auth.)

  14. Nonperturbative theory of atom-surface interaction: corrections at short separations.

    Science.gov (United States)

    Bordag, M; Klimchitskaya, G L; Mostepanenko, V M

    2018-02-07

    The nonperturbative expressions for the free energy and force of interaction between a ground-state atom and a real-material surface at any temperature are presented. The transition to the Matsubara representation is performed, whereupon the comparison is made with the commonly used perturbative results based on the standard Lifshitz theory. It is shown that the Lifshitz formulas for the free energy and force of an atom-surface interaction follow from the nonperturbative ones in the lowest order of the small parameter. Numerical computations of the free energy and force for the atoms of He[Formula: see text] and Na interacting with a surface of an Au plate have been performed using the frequency-dependent dielectric permittivity of Au and highly accurate dynamic atomic polarizabilities in the framework of both the nonperturbative and perturbative theories. According to our results, the maximum deviations between the two theories are reached at the shortest atom-surface separations of about 1 nm. Simple analytic expressions for the atom-surface free energy are derived in the classical limit and for an ideal-metal plane. In the lowest order of the small parameter, they are found in agreement with the perturbative ones following from the standard Lifshitz theory. Possible applications of the obtained results in the theory of van der Waals adsorption are discussed.

  15. Synthesis and stabilization of supported metal catalysts by atomic layer deposition.

    Science.gov (United States)

    Lu, Junling; Elam, Jeffrey W; Stair, Peter C

    2013-08-20

    Supported metal nanoparticles are among the most important catalysts for many practical reactions, including petroleum refining, automobile exhaust treatment, and Fischer-Tropsch synthesis. The catalytic performance strongly depends on the size, composition, and structure of the metal nanoparticles, as well as the underlying support. Scientists have used conventional synthesis methods including impregnation, ion exchange, and deposition-precipitation to control and tune these factors, to establish structure-performance relationships, and to develop better catalysts. Meanwhile, chemists have improved the stability of metal nanoparticles against sintering by the application of protective layers, such as polymers and oxides that encapsulate the metal particle. This often leads to decreased catalytic activity due to a lack of precise control over the thickness of the protective layer. A promising method of catalyst synthesis is atomic layer deposition (ALD). ALD is a variation on chemical vapor deposition in which metals, oxides, and other materials are deposited on surfaces by a sequence of self-limiting reactions. The self-limiting character of these reactions makes it possible to achieve uniform deposits on high-surface-area porous solids. Therefore, design and synthesis of advanced catalysts on the nanoscale becomes possible through precise control over the structure and composition of the underlying support, the catalytic active sites, and the protective layer. In this Account, we describe our advances in the synthesis and stabilization of supported metal catalysts by ALD. After a short introduction to the technique of ALD, we show several strategies for metal catalyst synthesis by ALD that take advantage of its self-limiting feature. Monometallic and bimetallic catalysts with precise control over the metal particle size, composition, and structure were achieved by combining ALD sequences, surface treatments, and deposition temperature control. Next, we describe

  16. Electronic Relaxation Processes of Transition Metal Atoms in Helium Nanodroplets

    Science.gov (United States)

    Kautsch, Andreas; Lindebner, Friedrich; Koch, Markus; Ernst, Wolfgang E.

    2014-06-01

    Spectroscopy of doped superfluid helium nanodroplets (He_N) gives information about the influence of this cold, chemically inert, and least interacting matrix environment on the excitation and relaxation dynamics of dopant atoms and molecules. We present the results from laser induced fluorescence (LIF), photoionization (PI), and mass spectroscopy of Cr and Cu doped He_N. From these results, we can draw a comprehensive picture of the complex behavior of such transition metal atoms in He_N upon photo-excitation. The strong Cr and Cu ground state transitions show an excitation blueshift and broadening with respect to the bare atom transitions which can be taken as indication for the solvation inside the droplet. From the originally excited states the atoms relax to energetically lower states and are ejected from the He_N. The relaxation processes include bare atom spin-forbidden transitions, which clearly bears the signature of the He_N influence. Two-color resonant two-photon ionization (2CR2PI) also shows the formation of bare atoms and small Cr-He_n and Cu-He_n clusters in their ground and metastable states ^c. Currently, Cr dimer excitation studies are in progress and a brief outlook on the available results will be given. C. Callegari and W. E. Ernst, Helium Droplets as Nanocryostats for Molecular Spectroscopy - from the Vacuum Ultraviolet to the Microwave Regime, in Handbook of High-Resolution Spectroscopy, eds. M. Quack and F. Merkt, John Wiley & Sons, Chichester, 2011. A. Kautsch, M. Koch, and W. E. Ernst, J. Phys. Chem. A, 117 (2013) 9621-9625, DOI: 10.1021/jp312336m F. Lindebner, A. Kautsch, M. Koch, and W. E. Ernst, Int. J. Mass Spectrom. (2014) in press, DOI: 10.1016/j.ijms.2013.12.022 M. Koch, A. Kautsch, F. Lackner, and W. E. Ernst, submitted to J. Phys. Chem. A

  17. Tunable reactivity of supported single metal atoms by impurity engineering of the MgO(001) support.

    Science.gov (United States)

    Pašti, Igor A; Johansson, Börje; Skorodumova, Natalia V

    2018-02-28

    Development of novel materials may often require a rational use of high price components, like noble metals, in combination with the possibility to tune their properties in a desirable way. Here we present a theoretical DFT study of Au and Pd single atoms supported by doped MgO(001). By introducing B, C and N impurities into the MgO(001) surface, the interaction between the surface and the supported metal adatoms can be adjusted. Impurity atoms act as strong binding sites for Au and Pd adatoms and can help to produce highly dispersed metal particles. The reactivity of metal atoms supported by doped MgO(001), as probed by CO, is altered compared to their counterparts on pristine MgO(001). We find that Pd atoms on doped MgO(001) are less reactive than on perfect MgO(001). In contrast, Au adatoms bind CO much more strongly when placed on doped MgO(001). In the case of Au on N-doped MgO(001) we find that charge redistribution between the metal atom and impurity takes place even when not in direct contact, which enhances the interaction of Au with CO. The presented results suggest possible ways for optimizing the reactivity of oxide supported metal catalysts through impurity engineering.

  18. Photodesorption of Na atoms from rough Na surfaces

    DEFF Research Database (Denmark)

    Balzer, Frank; Gerlach, R.; Manson, J.R.

    1997-01-01

    We investigate the desorption of Na atoms from large Na clusters deposited on dielectric surfaces. High-resolution translational energy distributions of the desorbing atoms are determined by three independent methods, two-photon laser-induced fluorescence, as well as single-photon and resonance......-enhanced two-photon ionization techniques. Upon variation of surface temperature and for different substrates (mica vs lithium fluoride) clear non-Maxwellian time-of-flight distributions are observed with a cos θ angular dependence and most probable kinetic energies below that expected of atoms desorbing from...... atoms are scattered by surface vibrations. Recent experiments providing time constants for the decay of the optical excitations in the clusters support this model. The excellent agreement between experiment and theory indicates the importance of both absorption of the laser photons via direct excitation...

  19. Photodesorption of Na atoms from rough Na surfaces

    DEFF Research Database (Denmark)

    Balzer, Frank; Gerlach, R.; Manson, J.R.

    1997-01-01

    atoms are scattered by surface vibrations. Recent experiments providing time constants for the decay of the optical excitations in the clusters support this model. The excellent agreement between experiment and theory indicates the importance of both absorption of the laser photons via direct excitation......We investigate the desorption of Na atoms from large Na clusters deposited on dielectric surfaces. High-resolution translational energy distributions of the desorbing atoms are determined by three independent methods, two-photon laser-induced fluorescence, as well as single-photon and resonance......-enhanced two-photon ionization techniques. Upon variation of surface temperature and for different substrates (mica vs lithium fluoride) clear non-Maxwellian time-of-flight distributions are observed with a cos θ angular dependence and most probable kinetic energies below that expected of atoms desorbing from...

  20. Full charge-density calculation of the surface energy of metals

    DEFF Research Database (Denmark)

    Vitos, Levente; Kollár, J..; Skriver, Hans Lomholt

    1994-01-01

    We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by mea...

  1. Electrochemical reduction of CO2on graphene supported transition metals - towards single atom catalysts.

    Science.gov (United States)

    He, Haiying; Jagvaral, Yesukhei

    2017-05-10

    In this study, we have investigated the use of single metal atoms supported on defective graphene as catalysts for the electrochemical reduction of CO 2 using the first-principles approach and the computational hydrogen electrode model. Reaction pathways to produce a variety of C 1 products CO, HCOOH, HCHO, CH 3 OH and CH 4 have been studied in detail for five representative transition metals Ag, Cu, Pd, Pt, and Co. Different pathways were revealed in contrast to those found for metallic crystalline surfaces and nanoparticles. These single atom catalysts have demonstrated a general improvement in rate limiting potentials to generate C 1 hydrocarbons. They also show distinct differences in terms of their efficiency and selectivity in CO 2 reduction, which can be correlated with their elemental properties as a function of their group number in the periodic table. Six best candidates for CH 4 production are identified by conducting computational screening of 28 d-block transition metals. Ag has the lowest overpotential (0.73 V), and is followed by Zn, Ni, Pd, Pt and Ru with overpotentials all below 1 V. Cu in the supported single atom form shows a strong preference towards producing CH 3 OH with an overpotential of 0.68 V well below the value of 1.04 V for producing CH 4 .

  2. Low energy atomic and molecular collision with graphite surface

    International Nuclear Information System (INIS)

    Bercu, M.; Grecu, V. V.

    2002-01-01

    The interaction of atomic and molecular species of hydrogen with basal plane of graphite has been investigated by means of atomic cluster models of 10, 24 and 48 carbon atoms using Hartree-Fock - Linear Combination of Atomic Orbitals (HF-LCAO) theory at the ab-initio and semiempirical level of approximation. The last approach was based on an original package developed for carbon clusters. Atomic migration between consecutive basal planes was described by cluster models of two sheets of carbon atoms. Our contribution presents the theoretical results about atomic and molecular interactions with graphite. It was found for H atom bonding energy the value 2.6 eV, using the largest cluster model. The migration of H atoms above the surface and between consecutive basal planes was simulated by extended calculations of potential energy in each point of a mesh containing 450 points describing a local surface of 0.25 nm 2 . A 3D interpolation approach gives the image of a hypersurface potential energy projection at a given distance to the graphite surface. The semi-quantitative results have indicated two significant facts related to atomic species migration. The first is that H atom has the smallest displacement barrier along C-C bonds at a distance of 1.3 A from the basal plane. In the case of absorbed atoms between graphite basal planes an almost free motion channel has been found parallel to the surface. The interaction potential barrier for H atom collision with graphite surface at the center of the carbon ring has been calculated neglecting surface vibration modes and found to be 5.9 eV . The hyperfine interaction between the electron of hydrogen and the proton has been taken as a measure of the interaction between the incident atom and the target local states. The isotropic hyperfine constant obtained at the level of the semiempiric calculations was found to be 402 Gs at the equilibrium position of H atom above a C atom at a distance of 1.3 A. The corresponding value

  3. Surface Adsorption in Nonpolarizable Atomic Models.

    Science.gov (United States)

    Whitmer, Jonathan K; Joshi, Abhijeet A; Carlton, Rebecca J; Abbott, Nicholas L; de Pablo, Juan J

    2014-12-09

    Many ionic solutions exhibit species-dependent properties, including surface tension and the salting-out of proteins. These effects may be loosely quantified in terms of the Hofmeister series, first identified in the context of protein solubility. Here, our interest is to develop atomistic models capable of capturing Hofmeister effects rigorously. Importantly, we aim to capture this dependence in computationally cheap "hard" ionic models, which do not exhibit dynamic polarization. To do this, we have performed an investigation detailing the effects of the water model on these properties. Though incredibly important, the role of water models in simulation of ionic solutions and biological systems is essentially unexplored. We quantify this via the ion-dependent surface attraction of the halide series (Cl, Br, I) and, in so doing, determine the relative importance of various hypothesized contributions to ionic surface free energies. Importantly, we demonstrate surface adsorption can result in hard ionic models combined with a thermodynamically accurate representation of the water molecule (TIP4Q). The effect observed in simulations of iodide is commensurate with previous calculations of the surface potential of mean force in rigid molecular dynamics and polarizable density-functional models. Our calculations are direct simulation evidence of the subtle but sensitive role of water thermodynamics in atomistic simulations.

  4. Application of Density Functional Theory to Systems Containing Metal Atoms

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.

    2006-01-01

    The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+n, MNO+, and MCO+2. The DFT works well for frequencies and geometries, even in case with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of successes as well as failures of DFT will be given.

  5. First principles predictions of electron tunneling rates between atoms and crystalline surfaces

    Science.gov (United States)

    Neidfeldt, Keith

    Charge transfer is a critical process that controls many important reactions such as photosynthesis, corrosion, and catalysis. We developed a quantitative method for calculating charge transfer rates using periodic density functional theory (DFT). This approach allows us to model from first principles the interaction between an adsorbate and arbitrary material surfaces. By deconvoluting the projected density of states of the ionization level of the atom, we can determine its width, which is proportional to the charge transfer rate. These rates can be used to predict important properties such as adsorbate excited state lifetimes and neutralization fractions for scattered ions. By comparing neutralization fractions for Li scattering off of Al(001) to experimental data, we validated our first principles method of predicting charge transfer rates. While our results are consistent with the classic Langmuir-Gurney (LG) model of adsorption for nearly-free-electron-like metal surfaces, we find several important deviations caused by the actual electronic structure of more complicated material surfaces. For example, we find that the d-band of transition metal surfaces mediates an intra-atomic hybridization of the Li ionization level. Secondly, we find that surface-projected band gaps (e.g., in Cu(111)) enhance the lifetimes of alkali atoms above surfaces containing such band gaps. In addition, our method allows us to also study atoms interacting with non-metallic surfaces where the LG model does not apply. For example, we find that alkali charge transfer rates are controlled by dangling bonds on covalently-bonded surfaces (e.g., Si(001)-(2xl)) instead of by the traditional image potential.

  6. Measuring Forces between Oxide Surfaces Using the Atomic Force Microscope

    DEFF Research Database (Denmark)

    Pedersen, Henrik Guldberg; Høj, Jakob Weiland

    1996-01-01

    The interactions between colloidal particles play a major role in processing of ceramics, especially in casting processes. With the Atomic Force Microscope (AFM) it is possible to measure the inter-action force between a small oxide particle (a few micron) and a surface as function of surface...

  7. Single OR molecule and OR atomic circuit logic gates interconnected on a Si(100)H surface

    International Nuclear Information System (INIS)

    Ample, F; Joachim, C; Duchemin, I; Hliwa, M

    2011-01-01

    Electron transport calculations were carried out for three terminal OR logic gates constructed either with a single molecule or with a surface dangling bond circuit interconnected on a Si(100)H surface. The corresponding multi-electrode multi-channel scattering matrix (where the central three terminal junction OR gate is the scattering center) was calculated, taking into account the electronic structure of the supporting Si(100)H surface, the metallic interconnection nano-pads, the surface atomic wires and the molecule. Well interconnected, an optimized OR molecule can only run at a maximum of 10 nA output current intensity for a 0.5 V bias voltage. For the same voltage and with no molecule in the circuit, the output current of an OR surface atomic scale circuit can reach 4 μA.

  8. Metallic nanostructure formation limited by the surface hydrogen on silicon.

    Science.gov (United States)

    Perrine, Kathryn A; Teplyakov, Andrew V

    2010-08-03

    Constant miniaturization of electronic devices and interfaces needed to make them functional requires an understanding of the initial stages of metal growth at the molecular level. The use of metal-organic precursors for metal deposition allows for some control of the deposition process, but the ligands of these precursor molecules often pose substantial contamination problems. One of the ways to alleviate the contamination problem with common copper deposition precursors, such as copper(I) (hexafluoroacetylacetonato) vinyltrimethylsilane, Cu(hfac)VTMS, is a gas-phase reduction with molecular hydrogen. Here we present an alternative method to copper film and nanostructure growth using the well-defined silicon surface. Nearly ideal hydrogen termination of silicon single-crystalline substrates achievable by modern surface modification methods provides a limited supply of a reducing agent at the surface during the initial stages of metal deposition. Spectroscopic evidence shows that the Cu(hfac) fragment is present upon room-temperature adsorption and reacts with H-terminated Si(100) and Si(111) surfaces to deposit metallic copper. Atomic force microscopy (AFM) and scanning electron microscopy (SEM) are used to follow the initial stages of copper nucleation and the formation of copper nanoparticles, and X-ray energy dispersive spectroscopy (XEDS) confirms the presence of hfac fragments on the surfaces of nanoparticles. As the surface hydrogen is consumed, copper nanoparticles are formed; however, this growth stops as the accessible hydrogen is reacted away at room temperature. This reaction sets a reference for using other solid substrates that can act as reducing agents in nanoparticle growth and metal deposition.

  9. Excimer laser irradiation of metal surfaces

    Science.gov (United States)

    Kinsman, Grant

    In this work a new method of enhancing CO2 laser processing by modifying the radiative properties of a metal surface is studied. In this procedure, an excimer laser (XeCl) or KrF) exposes the metal surface to overlapping pulses of high intensity, 10(exp 8) - 10(exp 9) W cm(exp -2), and short pulse duration, 30 nsec FWHM (Full Width Half Maximum), to promote structural and chemical change. The major processing effect at these intensities is the production of a surface plasma which can lead to the formation of a laser supported detonation wave (LSD wave). This shock wave can interact with the thin molten layer on the metal surface influencing to a varying degree surface oxidation and roughness features. The possibility of the expulsion, oxidation and redeposition of molten droplets, leading to the formation of micron thick oxide layers, is related to bulk metal properties and the incident laser intensity. A correlation is found between the expulsion of molten droplets and a Reynolds number, showing the interaction is turbulent. The permanent effects of these interactions on metal surfaces are observed through scanning electron microscopy (SEM), transient calorimetric measurements and Fourier transform infrared (FTIR) spectroscopy. Observed surface textures are related to the scanning procedures used to irradiate the metal surface. Fundamental radiative properties of a metal surface, the total hemispherical emissivity, the near-normal spectral absorptivity, and others are examined in this study as they are affected by excimer laser radiation. It is determined that for heavily exposed Al surface, alpha' (10.6 microns) can be increased to values close to unity. Data relating to material removal rates and chemical surface modification for excimer laser radiation is also discussed. The resultant reduction in the near-normal reflectivity solves the fundamental problem of coupling laser radiation into highly reflective and conductive metals such as copper and aluminum. The

  10. Measurement of near neighbor separations of surface atoms

    International Nuclear Information System (INIS)

    Cohen, P.I.

    Two techniques are being developed to measure the nearest neighbor distances of atoms at the surfaces of solids. Both measures extended fine structure in the excitation probability of core level electrons which are excited by an incident electron beam. This is an important problem because the structures of most surface systems are as yet unknown, even though the location of surface atoms is the basis for any quantitative understanding of the chemistry and physics of surfaces and interfaces. These methods would allow any laboratory to make in situ determinations of surface structure in conjunction with most other laboratory probes of surfaces. Each of these two techniques has different advantages; further, the combination of the two will increase confidence in the results by reducing systematic error in the data analysis

  11. On-Surface Synthesis and Reactivity of Functional Organic and Metal-Organic Adsorbates at Metal Surfaces by Vibrational Spectroscopy

    Science.gov (United States)

    Williams, Christopher Glen

    catalysts. We accomplished this by metal coordination to redox non-innocent dipyridyl-tetrazine ligands. We utilize HREELS to observe a surface confined redox process of dipyridyl-tetrazine with V, Fe, Ag, and Pt. With the formation of the V-dipyridyl-tetrazine species, we are able to see that oxygen exposures to the surface results in a more selective vanadyl species formation as opposed to the multiple binding conformations observed with metallic vanadium nanoparticles. This thesis also reveals that the metal substrate used does not play a passive role with the metal-organic complex. Instead, we are the first to characterize a replacement of the coordinating metal species with atoms from the Ag(111) substrate. This replacement results in the redox reaction between the coordinating metal species and the substrate metal.

  12. Electronic state of europium atoms on surface of oxidized tungsten

    CERN Document Server

    Davydov, S Y

    2001-01-01

    The energy scheme of the europium atoms adsorption system on the tungsten surface, coated with the oxygen monolayer, is considered. The evaluations of the europium adatoms charged state on the oxidized tungsten surface are performed. It is established, that europium, adsorbed at the oxidized tungsten surface, is a positive ion with the charge close to the unit. The zonal scheme of the Eu-O/W adsorption system for the europium low and high concentrations is proposed

  13. Surface spectroscopy using inelastic scattering of He atoms

    International Nuclear Information System (INIS)

    Doak, R.B.

    1986-01-01

    A low energy (∼0 meV) neutral helium atomic beam has been scattered from crystal surfaces. Energy gain and face phonons may be measured by time-of-flight analysis of single phonon scattering dominates, allowing the frequency and wave vector of individual surface phonons to be determined and their dispersion relations plotted. Resonant interaction with bound states of the helium in the surface potential well is found to greatly affect the inelastic scattering cross-sections. 23 references, 27 figures

  14. Polarizability of a metallic surface

    International Nuclear Information System (INIS)

    Moraga, L.A.; Esparza, C.

    1981-01-01

    The surface dielectric operator for a semi-infinite 'Jellium' in the random phase approximation is calculated in a semi-analytical form, utilizing as zero-order approximation the Green's function for the finite height well potential. From this one, the interaction potential is calculated with different additional approximations. (L.C.) [pt

  15. Internal and surface phenomena in metal combustion

    Science.gov (United States)

    Dreizin, Edward L.; Molodetsky, Irina E.; Law, Chung K.

    1995-01-01

    Combustion of metals has been widely studied in the past, primarily because of their high oxidation enthalpies. A general understanding of metal combustion has been developed based on the recognition of the existence of both vapor-phase and surface reactions and involvement of the reaction products in the ensuing heterogeneous combustion. However, distinct features often observed in metal particle combustion, such as brightness oscillations and jumps (spearpoints), disruptive burning, and non-symmetric flames are not currently understood. Recent metal combustion experiments using uniform high-temperature metal droplets produced by a novel micro-arc technique have indicated that oxygen dissolves in the interior of burning particles of certain metals and that the subsequent transformations of the metal-oxygen solutions into stoichiometric oxides are accompanied with sufficient heat release to cause observed brightness and temperature jumps. Similar oxygen dissolution has been observed in recent experiments on bulk iron combustion but has not been associated with such dramatic effects. This research addresses heterogeneous metal droplet combustion, specifically focusing on oxygen penetration into the burning metal droplets, and its influence on the metal combustion rate, temperature history, and disruptive burning. A unique feature of the experimental approach is the combination of the microgravity environment with a novel micro-arc Generator of Monodispersed Metal Droplets (GEMMED), ensuring repeatable formation and ignition of uniform metal droplets with controllable initial temperature and velocity. The droplet initial temperatures can be adjusted within a wide range from just above the metal melting point, which provides means to ignite droplets instantly upon entering an oxygen containing environment. Initial droplet velocity will be set equal to zero allowing one to organize metal combustion microgravity experiments in a fashion similar to usual microgravity

  16. Potential of Transition Metal Atoms Embedded in Buckled Monolayer g-C3N4 as Single-Atom Catalysts

    KAUST Repository

    Li, Shu-Long

    2017-10-27

    We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C3N4 as single-atom catalysts. We show that clustering of Sc and Ti on g-C3N4 is thermodynamically impeded and that V, Cr, Mn, and Cu are much less susceptible to clustering than the other TM atoms under investigation. Strong bonding of the transition metal atoms in the cavities of g-C3N4 and high diffusion barriers together are responsible for single-atom fixation. Analysis of the CO oxidation process indicates that embedding of Cr and Mn in g-C3N4 gives rise to promising single-atom catalysts at low temperature.

  17. Atomic-level Electron Microscopy of Metal and Alloy Electrocatalysts

    DEFF Research Database (Denmark)

    Deiana, Davide

    , the elemental distribution of the PtxY, before and after the electrochemical tests, has been determined. A core-shell structure is formed after the ORR chemical treatment, with an alloyed core embedded by a ~1 nm Pt-rich shell, due to the segregation of the Y from the first few atomic layers of the particle...... was the only matching structure. In the case of Pd−Hg, a core-shell structure has been found, with a pure Pd core and a Pd-Hg shell. Through atomic resolution STEM, the structure of the alloy in the shell of different particles has been revealed, showing the formation of an ordered alloy structure....... flat surfaces and exposed to different sintering conditions. Ex situ STEM imaging has been used to monitor the variation of the particle dimensions through the analysis of particle area distributions. Clusters with a monomodal size distribution exhibited intrinsic sintering resistance on different...

  18. Development of indigenous laboratory scale gas atomizer for producing metal powders

    International Nuclear Information System (INIS)

    Khan, K.K.; Qasim, A.M.; Ahmed, P.

    2011-01-01

    Gas atomization is one of the methods for production of clean metal powders at relatively moderate cost. A laboratory scale gas atomizer was designed and fabricated indigenously to produce metal powders with a batch capacity of 500 g of copper (Cu). The design includes several features regarding fabrication and operation to provide optimum conditions for atomization. The inner diameter of atomizing chamber is 440 mm and its height is 1200 mm. The atomizing nozzle is of annular confined convergent type with an angle of 25 degree. Argon gas at desired pressure has been used for atomizing the metals to produce relatively clean powders. A provision has also been made to view the atomization process. The indigenous laboratory scale gas atomizer was used to produce tin (Sn) and copper (Cu) powders with different atomizing gas pressures ranging from 2 to 10 bar. The particle size of different powders produced ranges from 40 to 400 im. (author)

  19. Classical theory of atom-surface scattering: The rainbow effect

    Science.gov (United States)

    Miret-Artés, Salvador; Pollak, Eli

    2012-07-01

    The scattering of heavy atoms and molecules from surfaces is oftentimes dominated by classical mechanics. A large body of experiments have gathered data on the angular distributions of the scattered species, their energy loss distribution, sticking probability, dependence on surface temperature and more. For many years these phenomena have been considered theoretically in the framework of the “washboard model” in which the interaction of the incident particle with the surface is described in terms of hard wall potentials. Although this class of models has helped in elucidating some of the features it left open many questions such as: true potentials are clearly not hard wall potentials, it does not provide a realistic framework for phonon scattering, and it cannot explain the incident angle and incident energy dependence of rainbow scattering, nor can it provide a consistent theory for sticking. In recent years we have been developing a classical perturbation theory approach which has provided new insight into the dynamics of atom-surface scattering. The theory includes both surface corrugation as well as interaction with surface phonons in terms of harmonic baths which are linearly coupled to the system coordinates. This model has been successful in elucidating many new features of rainbow scattering in terms of frictions and bath fluctuations or noise. It has also given new insight into the origins of asymmetry in atomic scattering from surfaces. New phenomena deduced from the theory include friction induced rainbows, energy loss rainbows, a theory of super-rainbows, and more. In this review we present the classical theory of atom-surface scattering as well as extensions and implications for semiclassical scattering and the further development of a quantum theory of surface scattering. Special emphasis is given to the inversion of scattering data into information on the particle-surface interactions.

  20. Analysis of surface bond lengths reported for chemisorption on metal surfaces

    Science.gov (United States)

    Mitchell, K. A. R.

    1985-01-01

    A review is given of bond length information available from the techniques of surface crystallography (particularly with LEED, SEXAFS and photoelectron diffraction) for chemisorption on well-defined surfaces of metals (M). For adsorbed main-group atoms (X), measured X-M interatomic distances for 38 combinations of X and M have been assessed with a bond order-bond length relation in combination with the Schomaker-Stevenson approach for determining single-bond lengths. When the surface bond orders are fixed primarily by the valency of X, this approach appears to provide a simple framework for predicing X-M surface bond lengths. Further, in cases where agreement has been reached from different surface crystallographic techniques, this framework has the potential for assessing refinements to the surface bonding model (e.g. in determining the roles of the effective surface valency of M, and of coordinate bonding and supplementary π bonding between X and M). Preliminary comparisons of structural data are also given for molecular adsorption (CO and ethylidyne) and for the chemisorption of other metal atoms.

  1. Theory of inelastic effects in resonant atom-surface scattering

    International Nuclear Information System (INIS)

    Evans, D.K.

    1983-01-01

    The progress of theoretical and experimental developments in atom-surface scattering is briefly reviewed. The formal theory of atom-surface resonant scattering is reviewed and expanded, with both S and T matrix approaches being explained. The two-potential formalism is shown to be useful for dealing with the problem in question. A detailed theory based on the S-matrix and the two-potential formalism is presented. This theory takes account of interactions between the incident atoms and the surface phonons, with resonant effects being displayed explicitly. The Debye-Waller attenuation is also studied. The case in which the atom-surface potential is divided into an attractive part V/sub a/ and a repulsive part V/sub r/ is considered at length. Several techniques are presented for handling the scattering due to V/sub r/, for the case in which V/sub r/ is taken to be the hard corrugated surface potential. The theory is used to calculate the scattered intensities for the system 4 He/LiF(001). A detailed comparison with experiment is made, with polar scans, azimuthal scans, and time-of-flight measurements being considered. The theory is seen to explain the location and signature of resonant features, and to provide reasonable overall agreement with the experimental results

  2. Surface structure investigations using noncontact atomic force microscopy

    International Nuclear Information System (INIS)

    Kolodziej, J.J.; Such, B.; Goryl, M.; Krok, F.; Piatkowski, P.; Szymonski, M.

    2006-01-01

    Surfaces of several A III B V compound semiconductors (InSb, GaAs, InP, InAs) of the (0 0 1) orientation have been studied with noncontact atomic force microscopy (NC-AFM). Obtained atomically resolved patterns have been compared with structural models available in the literature. It is shown that NC-AFM is an efficient tool for imaging complex surface structures in real space. It is also demonstrated that the recent structural models of III-V compound surfaces provide a sound base for interpretation of majority of features present in recorded patterns. However, there are also many new findings revealed by the NC-AFM method that is still new experimental technique in the context of surface structure determination

  3. ATOMIC POSITIONS ON OXYGEN-COVERED CU(110) SURFACES

    NARCIS (Netherlands)

    DORENBOS, G; BREEMAN, M; BOERMA, DO

    The reconstructed Cu(110)-p(2 x 1)O and Cu(110)-c(6 x 2)O surfaces were studied using low-energy ion scattering combined with time of flight. Azimuthal scans were measured with 6 keV Ar ions for recoiling O, scattered Ar and recoiling Cu atoms. Part of the scans were analysed using a newly developed

  4. Surface effects in metallic iron nanoparticles

    DEFF Research Database (Denmark)

    Bødker, Franz; Mørup, Steen; Linderoth, Søren

    1994-01-01

    Nanoparticles of metallic iron on carbon supports have been studied in situ by use of Mossbauer spectroscopy. The magnetic anisotropy energy constant increases with decreasing particle size, presumably because of the influence of surface anisotropy. Chemisorption of oxygen results in formation...... of a surface layer with magnetic hyperfine fields similar to those of thicker passivation layers, and with a ferromagnetic coupling to the spins in the core of the particles. In contrast, thicker passivation layers have a noncollinear spin structure....

  5. One dimensional metallic edges in atomically thin WSe2 induced by air exposure

    Science.gov (United States)

    Addou, Rafik; Smyth, Christopher M.; Noh, Ji-Young; Lin, Yu-Chuan; Pan, Yi; Eichfeld, Sarah M.; Fölsch, Stefan; Robinson, Joshua A.; Cho, Kyeongjae; Feenstra, Randall M.; Wallace, Robert M.

    2018-04-01

    Transition metal dichalcogenides are a unique class of layered two-dimensional (2D) crystals with extensive promising applications. Tuning the electronic properties of low-dimensional materials is vital for engineering new functionalities. Surface oxidation is of particular interest because it is a relatively simple method of functionalization. By means of scanning probe microscopy and x-ray photoelectron spectroscopy, we report the observation of metallic edges in atomically thin WSe2 monolayers grown by chemical vapor deposition on epitaxial graphene. Scanning tunneling microscopy shows structural details of WSe2 edges and scanning tunneling spectroscopy reveals the metallic nature of the oxidized edges. Photoemission demonstrates that the formation of metallic sub-stoichiometric tungsten oxide (WO2.7) is responsible for the high conductivity measured along the edges. Ab initio calculations validate the susceptibility of WSe2 nanoribbon edges to oxidation. The zigzag terminated edge exhibits metallic behavior prior the air-exposure and remains metallic after oxidation. Comprehending and exploiting this property opens a new opportunity for application in advanced electronic devices.

  6. Surface energy of metal alloy nanoparticles

    Science.gov (United States)

    Takrori, Fahed M.; Ayyad, Ahmed

    2017-04-01

    The measurement of surface energy of alloy nanoparticles experimentally is still a challenge therefore theoretical work is necessary to estimate its value. In continuation of our previous work on the calculation of the surface energy of pure metallic nanoparticles we have extended our work to calculate the surface energy of different alloy systems, namely, Co-Ni, Au-Cu, Cu-Al, Cu-Mg and Mo-Cs binary alloys. It is shown that the surface energy of metallic binary alloy decreases with decreasing particle size approaching relatively small values at small sizes. When both metals in the alloy obey the Hume-Rothery rules, the difference in the surface energy is small at the macroscopic as well as in the nano-scale. However when the alloy deviated from these rules the difference in surface energy is large in the macroscopic and in the nano scales. Interestingly when solid solution formation is not possible at the macroscopic scale according to the Hume-Rothery rules, it is shown it may form at the nano-scale. To our knowledge these findings here are presented for the first time and is challenging from fundamental as well as technological point of views.

  7. Colloquium: Excitons in atomically thin transition metal dichalcogenides

    Science.gov (United States)

    Wang, Gang; Chernikov, Alexey; Glazov, Mikhail M.; Heinz, Tony F.; Marie, Xavier; Amand, Thierry; Urbaszek, Bernhard

    2018-04-01

    Atomically thin materials such as graphene and monolayer transition metal dichalcogenides (TMDs) exhibit remarkable physical properties resulting from their reduced dimensionality and crystal symmetry. The family of semiconducting transition metal dichalcogenides is an especially promising platform for fundamental studies of two-dimensional (2D) systems, with potential applications in optoelectronics and valleytronics due to their direct band gap in the monolayer limit and highly efficient light-matter coupling. A crystal lattice with broken inversion symmetry combined with strong spin-orbit interactions leads to a unique combination of the spin and valley degrees of freedom. In addition, the 2D character of the monolayers and weak dielectric screening from the environment yield a significant enhancement of the Coulomb interaction. The resulting formation of bound electron-hole pairs, or excitons, dominates the optical and spin properties of the material. Here recent progress in understanding of the excitonic properties in monolayer TMDs is reviewed and future challenges are laid out. Discussed are the consequences of the strong direct and exchange Coulomb interaction, exciton light-matter coupling, and influence of finite carrier and electron-hole pair densities on the exciton properties in TMDs. Finally, the impact on valley polarization is described and the tuning of the energies and polarization observed in applied electric and magnetic fields is summarized.

  8. Effect of charging on silicene with alkali metal atom adsorption

    Science.gov (United States)

    Li, Manman; Li, Zhongyao; Gong, Shi-Jing

    2018-02-01

    Based on first-principles calculations, we studied the effects of charging on the structure, binding energy and electronic properties of silicene with alkali metal (AM) atom (Li, Na or K) adsorption. In AMSi2, electron doping enlarges the lattice constant of silicene, while the influence of hole doping is non-monotonic. In AMSi8, the lattice constant increases/decreases almost linearly with the increase in electron/hole doping. In addition, the AM-Si vertical distance can be greatly enlarged by excessive hole doping in both AMSi2 and AMSi8 systems. When the hole doping is as large as  +e per unit cell, both AMSi2 and AMSi8 can be transformed from metal to semiconductor. However, the binding energy would be negative in the AM+ Si2 semiconductor. It suggests AM+ Si2 is unstable in this case. In addition, the electron doping and the AM-Si vertical distance would greatly influence the band gap of silicene in LiSi8 and NaSi8, while the band gap in KSi8 is relatively stable. Therefore, KSi8 may be a more practicable material in nanotechnology.

  9. Magnetic Interaction between Surface-Engineered Rare-Earth Atomic Spins

    Directory of Open Access Journals (Sweden)

    Chiung-Yuan Lin

    2012-06-01

    Full Text Available We report the ab-initio study of rare-earth adatoms (Gd on an insulating surface. This surface is of interest because of previous studies by scanning tunneling microscopy showing spin excitations of transition-metal adatoms. The present work is the first study of rare-earth spin-coupled adatoms, as well as the geometry effect of spin coupling and the underlying mechanism of ferromagnetic coupling. The exchange coupling between Gd atoms on the surface is calculated to be antiferromagnetic in a linear geometry and ferromagnetic in a diagonal geometry. We also find that the Gd dimers in these two geometries are similar to the nearest-neighbor and the next-nearest-neighbor Gd atoms in GdN bulk. We analyze how much direct exchange, superexchange, and Ruderman-Kittel-Kasuya-Yosida interactions contribute to the exchange coupling for both geometries by additional first-principles calculations of related model systems.

  10. Chemical bonding of water to metal surfaces studied with core-level spectroscopies

    DEFF Research Database (Denmark)

    Schiros, T.; Andersson, Klas Jerker; Pettersson, L.G.M.

    2010-01-01

    The nature of the contact layer of water on surfaces is of relevance for many practical fields, including corrosion, electrochemistry, environmental science and heterogeneous catalysis. Here we focus on the geometric and electronic structure of the water contact layer on transition metal surfaces......-specific information on the partial local density of states, local atomic structure, geometrical parameters and molecular orientation, allowing general principles for water-metal interaction to be derived....

  11. Surface Preparation of InAs (110 Using Atomic Hydrogen

    Directory of Open Access Journals (Sweden)

    T.D. Veal

    2002-06-01

    Full Text Available Atomic hydrogen cleaning has been used to produce structurally and electronically damage-free InAs(110 surfaces.  X-ray photoelectron spectroscopy (XPS was used to obtain chemical composition and chemical state information about the surface, before and after the removal of the atmospheric contamination. Low energy electron diffraction (LEED and high-resolution electron-energy-loss spectroscopy (HREELS were also used, respectively, to determine the surface reconstruction and degree of surface ordering, and to probe the adsorbed contaminant vibrational modes and the collective excitations of the clean surface. Clean, ordered and stoichiometric  InAs(110-(1×1 surfaces were obtained by exposure to thermally generated atomic hydrogen at a substrate temperature as low as 400ºC.  Semi-classical dielectric theory analysis of HREEL spectra of the phonon and plasmon excitations of the clean surface indicate that no electronic damage or dopant passivation were induced by the surface preparation method.

  12. Nanoscale Structuring of Surfaces by Using Atomic Layer Deposition.

    Science.gov (United States)

    Sobel, Nicolas; Hess, Christian

    2015-12-07

    Controlled structuring of surfaces is interesting for a wide variety of areas, including microelectronic device fabrication, optical devices, bio(sensing), (electro-, photo)catalysis, batteries, solar cells, fuel cells, and sorption. A unique feature of atomic layer deposition (ALD) is the possibility to form conformal uniform coatings on arbitrarily shaped materials with controlled atomic-scale thickness. In this Minireview, we discuss the potential of ALD for the nanoscale structuring of surfaces, highlighting its versatile application to structuring both planar substrates and powder materials. Recent progress in the application of ALD to porous substrates has even made the nanoscale structuring of high-surface-area materials now feasible, thereby enabling novel applications, such as those in the fields of catalysis and alternative energy. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Liquid Metals as Plasma-facing Materials for Fusion Energy Systems: From Atoms to Tokamaks

    Energy Technology Data Exchange (ETDEWEB)

    Stone, Howard A. [Princeton Univ., NJ (United States); Koel, Bruce E. [Princeton Univ., NJ (United States); Bernasek, Steven L. [Princeton Univ., NJ (United States); Carter, Emily A. [Princeton Univ., NJ (United States); Debenedetti, Pablo G. [Princeton Univ., NJ (United States); Panagiotopoulos, Athanassios Z. [Princeton Univ., NJ (United States)

    2017-06-23

    The objective of our studies was to advance our fundamental understanding of liquid metals as plasma-facing materials for fusion energy systems, with a broad scope: from atoms to tokamaks. The flow of liquid metals offers solutions to significant problems of the plasma-facing materials for fusion energy systems. Candidate metals include lithium, tin, gallium, and their eutectic combinations. However, such liquid metal solutions can only be designed efficiently if a range of scientific and engineering issues are resolved that require advances in fundamental fluid dynamics, materials science and surface science. In our research we investigated a range of significant and timely problems relevant to current and proposed engineering designs for fusion reactors, including high-heat flux configurations that are being considered by leading fusion energy groups world-wide. Using experimental and theoretical tools spanning atomistic to continuum descriptions of liquid metals, and bridging surface chemistry, wetting/dewetting and flow, our research has advanced the science and engineering of fusion energy materials and systems. Specifically, we developed a combined experimental and theoretical program to investigate flows of liquid metals in fusion-relevant geometries, including equilibrium and stability of thin-film flows, e.g. wetting and dewetting, effects of electromagnetic and thermocapillary fields on liquid metal thin-film flows, and how chemical interactions and the properties of the surface are influenced by impurities and in turn affect the surface wetting characteristics, the surface tension, and its gradients. Because high-heat flux configurations produce evaporation and sputtering, which forces rearrangement of the liquid, and any dewetting exposes the substrate to damage from the plasma, our studies addressed such evaporatively driven liquid flows and measured and simulated properties of the different bulk phases and material interfaces. The range of our studies

  14. Atomic-scale friction on stepped surfaces of ionic crystals.

    Science.gov (United States)

    Steiner, Pascal; Gnecco, Enrico; Krok, Franciszek; Budzioch, Janusz; Walczak, Lukasz; Konior, Jerzy; Szymonski, Marek; Meyer, Ernst

    2011-05-06

    We report on high-resolution friction force microscopy on a stepped NaCl(001) surface in ultrahigh vacuum. The measurements were performed on single cleavage step edges. When blunt tips are used, friction is found to increase while scanning both up and down a step edge. With atomically sharp tips, friction still increases upwards, but it decreases and even changes sign downwards. Our observations extend previous results obtained without resolving atomic features and are associated with the competition between the Schwöbel barrier and the asymmetric potential well accompanying the step edges.

  15. Process of treating surfaces of metals

    International Nuclear Information System (INIS)

    Kimura, T.; Murao, A.; Kuwahara, T.

    1975-01-01

    Both higher corrosion resistance and paint adherence are given to films formed on the surfaces of metals by treating the surfaces with aqueous solutions of one or more materials selected from the group consisting of water soluble vinyl monomer or water soluble high polymer and then irradiating with ionizing radioactive rays on the nearly dried surface film. When a water soluble inorganic compound is mixed with the above mentioned aqueous solution, the film properties are greatly improved. The inorganic ionic material should contain a cation from the group consisting of Ca, Mg, Zn, Cr, Al, Fe, and Ni. Electron beams may be used. (U.S.)

  16. STIR: Improved Electrolyte Surface Exchange via Atomically Strained Surfaces

    Science.gov (United States)

    2015-09-03

    PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ADDRESS. University of Delaware 210 Hullihen Hall Newark, DE 19716 -0099 9-Jan-2015 ABSTRACT Number of Papers... Planck system modified to include reaction terms was built in COMSOL Multiphysics to describe the mass and charge fluxes related to electrons and both...include that the adsorption rate constant controls the behavior of platinum electrodes on YSZ surfaces much more than the reaction rate constant for

  17. Metallic atomically-thin layered silicon epitaxially grown on silicene/ZrB2

    Science.gov (United States)

    Gill, Tobias G.; Fleurence, Antoine; Warner, Ben; Prüser, Henning; Friedlein, Rainer; Sadowski, Jerzy T.; Hirjibehedin, Cyrus F.; Yamada-Takamura, Yukiko

    2017-06-01

    Using low energy electron diffraction (LEED) and scanning tunnelling microscopy (STM), we observe a new two-dimensional (2D) silicon crystal that is formed by depositing additional Si atoms onto spontaneously-formed epitaxial silicene on a ZrB2 thin film. From scanning tunnelling spectroscopy (STS) studies, we find that this atomically-thin layered silicon has distinctly different electronic properties. Angle resolved photoelectron spectroscopy (ARPES) reveals that, in sharp contrast to epitaxial silicene, the layered silicon exhibits significantly enhanced density of states at the Fermi level resulting from newly formed metallic bands. The 2D growth of this material could allow for direct contacting to the silicene surface and demonstrates the dramatic changes in electronic structure that can occur by the addition of even a single monolayer amount of material in 2D systems.

  18. Superconductivity in thallium double atomic layer and transition into an insulating phase intermediated by a quantum metal state

    Science.gov (United States)

    Ichinokura, S.; Bondarenko, L. V.; Tupchaya, A. Y.; Gruznev, D. V.; Zotov, A. V.; Saranin, A. A.; Hasegawa, S.

    2017-06-01

    We report on the first observation of superconductivity in a double atomic layer of Tl on Si(1 1 1) using in situ electrical resistivity measurements in ultrahigh vacuum. The structure of the Tl bilayer was characterized by a set of techniques, including scanning tunneling microscopy, electron diffraction and photoemission spectroscopy, which confirmed the metastability and metallic nature of the Tl bilayer. The epitaxial growth of atomically thin ‘soft’ metallic film over the entire surface of substrate enabled us to find a macroscopic superconducting transition at 0.96 K, accompanied by thermal and quantum fluctuations of order parameter. The system also demonstrates a perpendicular-magnetic-field-induced superconductor-insulator transition, together with an intermediate metallic state. We have found that the magnetoresitivity at the lowest temperature is consistent with the Bose metal picture, which is a consequence of strong quantum fluctuations.

  19. Atomic absorption spectrophotometry for the analysis of metal contents in tobacco samples

    Science.gov (United States)

    Iancu, O.; Schiopu, P.; Cristea, I.; Voinea, V.; Grosu, N.; Craciun, A.

    2009-01-01

    Spectroscopy is one of the most important tools for studying the structures of atoms and molecules. Paper underlines the procedures required for the determination of metal contents in tobacco samples. Sampling procedures, sample preparation, and atomic absorption instrumentation requirements are presented. Particular attention is given to the determination of metals as Pb, Cr, Li, Cu, Au, Co using atomic absorption spectroscopy. A dual-beam Atomic Absorption Spectrophotometer was used for the measurements. The concentration of these metals in five different tobacco samples is given.

  20. CO Chemisorption at Metal Surfaces and Overlayers

    DEFF Research Database (Denmark)

    Hammer, Bjørk; Morikawa, Y.; Nørskov, Jens Kehlet

    1996-01-01

    A database of ab initio calculations of the chemisorption energy of CO over Ni(111), Cu(111), Ru(0001), Pd(111), Ag(111), Pt(111), Au(111), Cu3Pt(111), and some metallic overlayer structures is presented. The trends can be reproduced with a simple model describing the interaction between the meta...... d states and the CO 2 pi* and 5 sigma states, renormalized by the metal sp continuum. Our model rationalizes the results by Rodriguez and Goodman [Science 257, 897 (1992)] showing a strong correlation between the CO chemisorption energy and the surface core level shift....

  1. Influence of Surface Morphology on the Antimicrobial Effect of Transition Metal Oxides in Polymer Surface.

    Science.gov (United States)

    Oh, Yoo Jin; Hubauer-Brenner, Michael; Hinterdorfer, Peter

    2015-10-01

    In this study, the physical properties of transition metal oxide surfaces were examined using scanning probe microscopic (SPM) techniques for elucidating the antimicrobial activity of molybdenum trioxide (MoO3), tungsten trioxide (WO3), and zinc oxide (ZnO) embedded into the polymers thermoplastic polyurethane (TPU) and polypropylene (PP). We utilized atomic force microscopy (AFM) in the contact imaging mode and its derivative single-pass Kelvin probe force microscopy for investigating samples that were presumably identical in their compositions, but showed different antimicrobial activity in bacterial adhesion tests. Our results revealed that surfaces with larger roughness and higher surface potential variation showed stronger antimicrobial activities compared to smoother and homogeneously charge-distributed surfaces. In addition, capacitance gradient (dC/dZ) measurements were performed to elucidate the antimicrobial activity arising from the different dielectric behavior of the transition metal oxides in this heterogeneous polymer surface. We found that the nano-scale exposure of transition metal oxides on polymer surfaces provided strong antimicrobial effects. Applications arising from our studies will be useful for public and healthcare environments.

  2. Suppression of angular forces in collisions of non-S-state transition metal atoms

    International Nuclear Information System (INIS)

    Krems, R.V.; Klos, J.; Rode, M.F.; Szczesniak, M.M.; Chalasinski, G.; Dalgarno, A.

    2005-01-01

    Angular momentum transfer is expected to occur rapidly in collisions of atoms in states of nonzero angular momenta due to the large torque of angular forces. We show that despite the presence of internal angular momenta transition metal atoms interact in collisions with helium effectively as spherical atoms and angular momentum transfer is slow. Thus, magnetic trapping and sympathetic cooling of transition metal atoms to ultracold temperatures should be readily achievable. Our results open up new avenues of research with a broad class of ultracold atoms

  3. Osmium Atoms and Os2 Molecules Move Faster on Selenium-Doped Compared to Sulfur-Doped Boronic Graphenic Surfaces.

    Science.gov (United States)

    Barry, Nicolas P E; Pitto-Barry, Anaïs; Tran, Johanna; Spencer, Simon E F; Johansen, Adam M; Sanchez, Ana M; Dove, Andrew P; O'Reilly, Rachel K; Deeth, Robert J; Beanland, Richard; Sadler, Peter J

    2015-07-28

    We deposited Os atoms on S- and Se-doped boronic graphenic surfaces by electron bombardment of micelles containing 16e complexes [Os(p-cymene)(1,2-dicarba-closo-dodecarborane-1,2-diselenate/dithiolate)] encapsulated in a triblock copolymer. The surfaces were characterized by energy-dispersive X-ray (EDX) analysis and electron energy loss spectroscopy of energy filtered TEM (EFTEM). Os atoms moved ca. 26× faster on the B/Se surface compared to the B/S surface (233 ± 34 pm·s(-1) versus 8.9 ± 1.9 pm·s(-1)). Os atoms formed dimers with an average Os-Os distance of 0.284 ± 0.077 nm on the B/Se surface and 0.243 ± 0.059 nm on B/S, close to that in metallic Os. The Os2 molecules moved 0.83× and 0.65× more slowly than single Os atoms on B/S and B/Se surfaces, respectively, and again markedly faster (ca. 20×) on the B/Se surface (151 ± 45 pm·s(-1) versus 7.4 ± 2.8 pm·s(-1)). Os atom motion did not follow Brownian motion and appears to involve anchoring sites, probably S and Se atoms. The ability to control the atomic motion of metal atoms and molecules on surfaces has potential for exploitation in nanodevices of the future.

  4. Atomic volume and semiconducting properties in pnictides of non-magnetic transition metals

    International Nuclear Information System (INIS)

    Chapnik, I.M.

    1978-01-01

    Deviations of atomic volume from additivity are determined for binary compounds of pnictide elements with non-magnetic transition metals. It is shown that metallic properties (in contrast to semiconducting properties) are associated with intensive contraction. It is supposed that the wide range of contraction observed, the overlapping of the metallic and semiconducting ranges of contraction, and the usual absence of one smooth curve for the composition dependence of atomic volume in pnictides of transition metals, are associated with the change of valency state of the pnictide atoms in different compounds. (author)

  5. Half-metallic properties of the (1 1 0) surface of alkali earth metal monosilicides in the zinc blende phase

    International Nuclear Information System (INIS)

    Bialek, B; Lee, J I

    2011-01-01

    An all electron ab initio method was employed to study the electronic and magnetic properties of the (1 1 0) surface of alkaline-earth metal silicides: CaSi, SrSi and BaSi, in the zinc blende structure. The three surfaces are found to conserve the half-metallic properties of their bulk structures with a wide semiconducting energy gap in the spin-up channel. Half-metallic energy gap at the surfaces is small. In the CaSi surface it is of the order of k B T, which indicates that in the CaSi (1 1 0) a transition to a metallic state is possible due to temperature fluctuations. At the same time, the CaSi surface exhibits the strongest magnetic properties with 0.91 μ B magnetic moment on the Si atom in the topmost layer and 0.21 μ B magnetic moment on the Ca atom. In each of the three surfaces we observe a reduction of magnetic moments on the atoms in the subsurface layer and the enhancement of the magnetic moment on the atoms in the topmost layer, as compared with the properties of atoms in the bulk. An analysis of the calculated total and atom projected densities of states leads to a conclusion that the surface effects in the structures are short-range phenomena

  6. Molecular metal catalysts on supports: organometallic chemistry meets surface science.

    Science.gov (United States)

    Serna, Pedro; Gates, Bruce C

    2014-08-19

    Recent advances in the synthesis and characterization of small, essentially molecular metal complexes and metal clusters on support surfaces have brought new insights to catalysis and point the way to systematic catalyst design. We summarize recent work unraveling effects of key design variables of site-isolated catalysts: the metal, metal nuclearity, support, and other ligands on the metals, also considering catalysts with separate, complementary functions on supports. The catalysts were synthesized with the goal of structural simplicity and uniformity to facilitate incisive characterization. Thus, they are essentially molecular species bonded to porous supports chosen for their high degree of uniformity; the supports are crystalline aluminosilicates (zeolites) and MgO. The catalytic species are synthesized in reactions of organometallic precursors with the support surfaces; the precursors include M(L)2(acetylacetonate)1-2, with M = Ru, Rh, Ir, or Au and the ligands L = C2H4, CO, or CH3. Os3(CO)12 and Ir4(CO)12 are used as precursors of supported metal clusters, and some such catalysts are made by ship-in-a-bottle syntheses to trap the clusters in zeolite cages. The simplicity and uniformity of the supported catalysts facilitate precise structure determinations, even in reactive atmospheres and during catalysis. The methods of characterizing catalysts in reactive atmospheres include infrared (IR), extended X-ray absorption fine structure (EXAFS), X-ray absorption near edge structure (XANES), and nuclear magnetic resonance (NMR) spectroscopies, and complementary methods include density functional theory and atomic-resolution aberration-corrected scanning transmission electron microscopy for imaging of individual metal atoms. IR, NMR, XANES, and microscopy data demonstrate the high degrees of uniformity of well-prepared supported species. The characterizations determine the compositions of surface metal complexes and clusters, including the ligands and the metal

  7. Artificial TE-mode surface waves at metal surfaces mimicking surface plasmons.

    Science.gov (United States)

    Sun, Zhijun; Zuo, Xiaoliu; Guan, Tengpeng; Chen, Wei

    2014-02-24

    Manipulation of light in subwavelength scale can be realized with metallic nanostructures for TM-polarization components due to excitation of surface plasmons. TE-polarization components of light are usually excluded in subwavelength metal structures for mesoscopic optical interactions. Here we show that, by introducing very thin high index dielectric layers on structured metal surfaces, pseudo surface polarization currents can be induced near metal surfaces, which bring to excitation of artificial TE-mode surface waves at the composite meta-surfaces. This provides us a way to manipulate TE-polarized light in subwavelength scale. Typical properties of the artificial surface waves are further demonstrate for their excitation, propagation, optical transmission, and enhancement and resonances of the localized fields, mimicking those of surface plasmon waves.

  8. Large Rashba spin splitting of a metallic surface-state band on a semiconductor surface

    Science.gov (United States)

    Yaji, Koichiro; Ohtsubo, Yoshiyuki; Hatta, Shinichiro; Okuyama, Hiroshi; Miyamoto, Koji; Okuda, Taichi; Kimura, Akio; Namatame, Hirofumi; Taniguchi, Masaki; Aruga, Tetsuya

    2010-01-01

    The generation of spin-polarized electrons at room temperature is an essential step in developing semiconductor spintronic applications. To this end, we studied the electronic states of a Ge(111) surface, covered with a lead monolayer at a fractional coverage of 4/3, by angle-resolved photoelectron spectroscopy (ARPES), spin-resolved ARPES and first-principles electronic structure calculation. We demonstrate that a metallic surface-state band with a dominant Pb 6p character exhibits a large Rashba spin splitting of 200 meV and an effective mass of 0.028 me at the Fermi level. This finding provides a material basis for the novel field of spin transport/accumulation on semiconductor surfaces. Charge density analysis of the surface state indicated that large spin splitting was induced by asymmetric charge distribution in close proximity to the nuclei of Pb atoms. PMID:20975678

  9. Atomic Resolution Imaging and Quantification of Chemical Functionality of Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Schwarz, Udo D. [Yale Univ., New Haven, CT (United States). Dept. of Mechanical Engineering and Materials Science; Altman, Eric I. [Yale Univ., New Haven, CT (United States). Dept. of Chemical and Environmental Engineering

    2014-12-10

    The work carried out from 2006-2014 under DoE support was targeted at developing new approaches to the atomic-scale characterization of surfaces that include species-selective imaging and an ability to quantify chemical surface interactions with site-specific accuracy. The newly established methods were subsequently applied to gain insight into the local chemical interactions that govern the catalytic properties of model catalysts of interest to DoE. The foundation of our work was the development of three-dimensional atomic force microscopy (3DAFM), a new measurement mode that allows the mapping of the complete surface force and energy fields with picometer resolution in space (x, y, and z) and piconewton/millielectron volts in force/energy. From this experimental platform, we further expanded by adding the simultaneous recording of tunneling current (3D-AFM/STM) using chemically well-defined tips. Through comparison with simulations, we were able to achieve precise quantification and assignment of local chemical interactions to exact positions within the lattice. During the course of the project, the novel techniques were applied to surface-oxidized copper, titanium dioxide, and silicon oxide. On these materials, defect-induced changes to the chemical surface reactivity and electronic charge density were characterized with site-specific accuracy.

  10. Adsorption behavior of Fe atoms on a naphthalocyanine monolayer on Ag(111) surface

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Linghao; Wu, Rongting; Bao, Deliang; Ren, Junhai; Zhang, Yanfang; Zhang, Haigang; Huang, Li; Wang, Yeliang; Du, Shixuan; Huan, Qing; Gao, Hong-Jun

    2015-05-29

    Adsorption behavior of Fe atoms on a metal-free naphthalocyanine (H2Nc) monolayer on Ag(111) surface at room temperature has been investigated using scanning tunneling microscopy combined with density functional theory (DFT) based calculations. We found that the Fe atoms adsorbed at the centers of H2Nc molecules and formed Fe-H2Nc complexes at low coverage. DFT calculations show that the configuration of Fe at the center of a molecule is the most stable site, in good agreement with the experimental observations. After an Fe-H2Nc complex monolayer was formed, the extra Fe atoms self-assembled to Fe clusters of uniform size and adsorbed dispersively at the interstitial positions of Fe-H2Nc complex monolayer. Furthermore, the H2Nc monolayer grown on Ag(111) could be a good template to grow dispersed magnetic metal atoms and clusters at room temperature for further investigation of their magnetism-related properties.

  11. Atomistic modeling of metal surfaces under electric fields: direct coupling of electric fields to a molecular dynamics algorithm

    CERN Document Server

    Djurabekova, Flyura; Pohjonen, Aarne; Nordlund, Kai

    2011-01-01

    The effect of electric fields on metal surfaces is fairly well studied, resulting in numerous analytical models developed to understand the mechanisms of ionization of surface atoms observed at very high electric fields, as well as the general behavior of a metal surface in this condition. However, the derivation of analytical models does not include explicitly the structural properties of metals, missing the link between the instantaneous effects owing to the applied field and the consequent response observed in the metal surface as a result of an extended application of an electric field. In the present work, we have developed a concurrent electrodynamic–molecular dynamic model for the dynamical simulation of an electric-field effect and subsequent modification of a metal surface in the framework of an atomistic molecular dynamics (MD) approach. The partial charge induced on the surface atoms by the electric field is assessed by applying the classical Gauss law. The electric forces acting on the partially...

  12. Energy level shifts in atoms between metallic planes

    International Nuclear Information System (INIS)

    Luetken, C.A.; Ravndal, F.

    1984-04-01

    The vacuum fluctations of the electric field will shift the energy levels of an atom between two neutral, conducting planes. These shifts in hydrogen atoms have been calculated and numerical values for the shifts of the lowest levels are given

  13. Adsorption/desorption kinetics of Na atoms on reconstructed Si (111)-7 x 7 surface

    International Nuclear Information System (INIS)

    Chauhan, Amit Kumar Singh; Govind; Shivaprasad, S.M.

    2010-01-01

    Self-assembled nanostructures on a periodic template are fundamentally and technologically important as they put forward the possibility to fabricate and pattern micro/nano-electronics for sensors, ultra high-density memories and nanocatalysts. Alkali-metal (AM) nanostructure grown on a semiconductor surface has received considerable attention because of their simple hydrogen like electronic structure. However, little efforts have been made to understand the fundamental aspects of the growth mechanism of self-assembled nanostructures of AM on semiconductor surfaces. In this paper, we report organized investigation of kinetically controlled room-temperature (RT) adsorption/desorption of sodium (Na) metal atoms on clean reconstructed Si (111)-7 x 7 surface, by X-ray photoelectron spectroscopy (XPS). The RT uptake curve shows a layer-by-layer growth (Frank-vander Merve growth) mode of Na on Si (111)-7 x 7 surfaces and a shift is observed in the binding energy position of Na (1s) spectra. The thermal stability of the Na/Si (111) system was inspected by annealing the system to higher substrate temperatures. Within a temperature range from RT to 350 o C, the temperature induced mobility to the excess Na atoms sitting on top of the bilayer, allowing to arrange themselves. Na atoms desorbed over a wide temperature range of 370 o C, before depleting the Si (111) surface at temperature 720 o C. The acquired valence-band (VB) spectra during Na growth revealed the development of new electronic-states near the Fermi level and desorption leads the termination of these. For Na adsorption up to 2 monolayers, decrease in work function (-1.35 eV) was observed, whereas work function of the system monotonically increases with Na desorption from the Si surface as observed by other studies also. This kinetic and thermodynamic study of Na adsorbed Si (111)-7 x 7 system can be utilized in fabrication of sensors used in night vision devices.

  14. Rydberg States of Alkali Metal Atoms on Superfluid Helium Droplets - Theoretical Considerations

    Science.gov (United States)

    Pototschnig, Johann V.; Lackner, Florian; Hauser, Andreas W.; Ernst, Wolfgang E.

    2017-06-01

    The bound states of electrons on the surface of superfluid helium have been a research topic for several decades. One of the first systems treated was an electron bound to an ionized helium cluster. Here, a similar system is considered, which consists of a helium droplet with an ionized dopant inside and an orbiting electron on the outside. In our theoretical investigation we select alkali metal atoms (AK) as central ions, stimulated by recent experimental studies of Rydberg states for Na, Rb, and Cs attached to superfluid helium nanodroplets. Experimental spectra , obtained by electronic excitation and subsequent ionization, showed blueshifts for low lying electronic states and redshifts for Rydberg states. In our theoretical treatment the diatomic AK^+-He potential energy curves are first computed with ab initio methods. These potentials are then used to calculate the solvation energy of the ion in a helium droplet as a function of the number of atoms. Additional potential terms, derived from the obtained helium density distribution, are added to the undisturbed atomic pseudopotential in order to simulate a 'modified' potential felt by the outermost electron. This allows us to compute a new set of eigenstates and eigenenergies, which we compare to the experimentally observed energy shifts for highly excited alkali metal atoms on helium nanodroplets. A. Golov and S. Sekatskii, Physica B, 1994, 194, 555-556 E. Loginov, C. Callegari, F. Ancilotto, and M. Drabbels, J. Phys. Chem. A, 2011, 115, 6779-6788 F. Lackner, G. Krois, M. Koch, and W. E. Ernst, J. Phys. Chem. Lett., 2012, 3, 1404-1408 F. Lackner, G. Krois, M. Theisen, M. Koch, and W. E. Ernst, Phys. Chem. Chem. Phys., 2011, 13, 18781-18788

  15. Friction and surface chemistry of some ferrous-base metallic glasses

    Science.gov (United States)

    Miyoshi, K.; Buckley, D. H.

    1982-01-01

    The friction properties of some ferrous-base metallic glasses were measured both in argon and in vacuum to a temperature of 350 C. The alloy surfaces were also analyzed with X-ray photoelectron spectroscopy to identify the compounds and elements present on the surface. The results of the investigation indicate that even when the surfaces of the amorphous alloys, or metallic glasses, are atomically clean, bulk contaminants such as boric oxide and silicon dioxide diffuse to the surfaces. Friction measurements in both argon and vacuum indicate that the alloys exhibit higher coefficients of friction in the crystalline state than they do in the amorphous state.

  16. Facile creation of bio-inspired superhydrophobic Ce-based metallic glass surfaces

    Science.gov (United States)

    Liu, Kesong; Li, Zhou; Wang, Weihua; Jiang, Lei

    2011-12-01

    A bio-inspired synthesis strategy was conducted to fabricate superhydrophobic Ce-based bulk metallic glass (BMG) surfaces with self-cleaning properties. Micro-nanoscale hierarchical structures were first constructed on BMG surfaces and then modified with the low surface energy coating. Surface structures, surface chemical compositions, and wettability were characterized by combining scanning electron microscopy, atomic force microscopy, x-ray photoelectron spectroscopy, and contact angle measurements. Research indicated that both surface multiscale structures and the low surface free energy coating result in the final formation of superhydrophobicity.

  17. Atomic configuration of hydrogenated and clean tantalum(111) surfaces: Bond relaxation, energy entrapment and electron polarization

    Science.gov (United States)

    Bo, Maolin; Li, Lei; Guo, Yongling; Yao, Chuang; Peng, Cheng; Sun, Chang Q.

    2018-01-01

    By studying the tantalum (Ta)(111) surface with X-ray photoemission spectroscopy and density functional theory, we determined binding energy values for the clean Ta(111) (+3.068 eV) and hydrogenated Ta(111) (+3.421 eV) surfaces with an isolated atom level of 18.977 eV. Using the bond-band barrier and zone-selective electron spectroscopy correlation, we investigated the mechanism of hydrogenation adsorption on the Ta(111) surface. We found the local densities of states of the first layer of Ta atoms in the reconstructed structure, which formed on the adsorbent hydrogen of the surface chemical bond contracts and dipole polarization. Moreover, we showed that on the Ta(111) surface, the hydrogen-induced surface core level shifts are dominated by quantum entrapment and are proportional to the calculated hybridized orbitals of the valence band. The latter is therefore correlated to the local surface chemical reactivity and is useful for other adsorbate systems on transition metals.

  18. Interaction of hydrogen and oxygen with bulk defects and surfaces of metals

    International Nuclear Information System (INIS)

    Besenbacher, F.

    1994-05-01

    The thesis deals with the interaction of hydrogen with defects in metals and the interaction of hydrogen and oxygen with metal surfaces studied by ion-beam techniques and scanning tunneling microscopy (STM), respectively. The first part of the thesis discusses the interaction of hydrogen with simple defects in transition metals. The trap-binding enthalpies and the lattice location of hydrogen trapped to vacancies have been determined, and an extremely simple and versatile picture of the hydrogen-metal interaction has evolved, in which the trap strength is mainly determined by the local electron density. Any dilution of the lattice will lead to a trap, vacancies and voids being the strongest trap. It is found that hydrogen trapped to vacancies in fcc metals is quantum-mechanically delocalized, and the excitation energies for the hydrogen in the vacancy potential are a few MeV only. The interaction of hydrogen with metal surfaces is studied by the transmission channeling (TC) technique. It is found that hydrogen chemisorbs in the highest-coordinated sites on the surfaces, and that there is a direct relationship between the hydrogen-metal bond length and the coordination number for the hydrogen. In the final part of the thesis the dynamics of the chemisorption process for oxygen and hydrogen on metal surfaces is studied by STM, a fascinating and powerful technique for exploring the atomic-scale realm of surfaces. It is found that there is a strong coupling between the chemisorption process and the distortion of the metal surface. The adsorbates induce a surface reconstruction, i.e. metal-metal bond breaks and metal-adsorbate bounds form. Whereas hydrogen interacts weakly with the metals and induces reconstructions where only nnn metals bonds are broken, oxygen interacts strongly with the metal, and the driving force for the O-induced reconstructions appears to be the formation of low-coordinated metal-O rows, formed by breaking of nn metal bonds. Finally it is shown

  19. Semiclassical perturbation theory for diffraction in heavy atom surface scattering.

    Science.gov (United States)

    Miret-Artés, Salvador; Daon, Shauli; Pollak, Eli

    2012-05-28

    The semiclassical perturbation theory formalism of Hubbard and Miller [J. Chem. Phys. 78, 1801 (1983)] for atom surface scattering is used to explore the possibility of observation of heavy atom diffractive scattering. In the limit of vanishing ℏ the semiclassical theory is shown to reduce to the classical perturbation theory. The quantum diffraction pattern is sensitive to the characteristics of the beam of incoming particles. Necessary conditions for observation of quantum diffraction are derived for the angular width of the incoming beam. An analytic expression for the angular distribution as a function of the angular and momentum variance of the incoming beam is obtained. We show both analytically and through some numerical results that increasing the angular width of the incident beam leads to decoherence of the quantum diffraction peaks and one approaches the classical limit. However, the incoherence of the beam in the parallel direction does not destroy the diffraction pattern. We consider the specific example of Ar atoms scattered from a rigid LiF(100) surface.

  20. Atom-specific look at the surface chemical bond using x-ray emission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Nilsson, A.; Wassdahl, N.; Weinelt, M. [Uppsala Univ. (Sweden)] [and others

    1997-04-01

    CO and N{sub 2} adsorbed on the late transition metals have become prototype systems regarding the general understanding of molecular adsorption. It is in general assumed that the bonding of molecules to transition metals can be explained in terms of the interaction of the frontier HOMO and LUMO molecular orbitals with the d-orbitals. In such a picture the other molecular orbitals should remain essentially the same as in the free molecule. For the adsorption of the isoelectronic molecules CO and N{sub 2} this has led to the so called Blyholder model i.e., a synergetic {sigma} (HOMO) donor and {pi} (LUMO) backdonation bond. The authors results at the ALS show that such a picture is oversimplified. The direct observation and identification of the states related to the surface chemical bond is an experimental challenge. For noble and transition metal surfaces, the adsorption induced states overlap with the metal d valence band. Their signature is therefore often obscured by bulk substrate states. This complication has made it difficult for techniques such as photoemission and inverse photoemission to provide reliable information on the energy of chemisorption induced states and has left questions unanswered regarding the validity of the frontier orbitals concept. Here the authors show how x-ray emission spectroscopy (XES), in spite of its inherent bulk sensitivity, can be used to investigate adsorbed molecules. Due to the localization of the core-excited intermediate state, XE spectroscopy allows an atomic specific separation of the valence electronic states. Thus the molecular contributions to the surface measurements make it possible to determine the symmetry of the molecular states, i.e., the separation of {pi} and {sigma} type states. In all the authors can obtain an atomic view of the electronic states involved in the formation of the chemical bond to the surface.

  1. Atomic Scale Modeling of Laser Shock induced Spallation of FCC Metals

    Science.gov (United States)

    Galitskiy, Sergey; Ivanov, Dmitry; Dongare, Avinash

    2017-06-01

    An atomistic-continuum approach combining the molecular dynamics (MD) simulations with a two temperature model (TTM) was used to simulate the laser induced shock loading and spall failure in FCC metals. The combined TTM-MD approach incorporates the laser energy absorption, fast electron heat conduction, and the electron-phonon non-equilibrium interaction, as well as the shock wave propagation, plastic deformation, and failure processes (spallation) in metals at atomic scales. The simulations are carried out for systems corresponding to dimensions of up to 500 nm in the loading direction for various Cu and Al microstructures and laser loading conditions (intensity and pulse durations). The front end of the metal that absorbs the laser energy is observed to undergo melting and a shock wave is generated that travels towards the rear surface. The shock wave reaches the rear surface, reflects, and interacts with the its tail to create a high triaxial tensile stress region and initiates spall failure (void nucleation). The predicted values of spall strength and wave velocities of shock waves compare very well with experimentally reported values at these dimensions and laser loading conditions. The effect of microstructure and the defect evolution in the system on the predicted spall failure behavior will be presented.

  2. Computational studies of experimentally observed structures of sulfur on metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Alfonso, Dominic

    2011-09-01

    First-principles electronic structure calculations were carried out to examine the experimentally observed structures of sulfur on close packed surfaces of a number of important metals - Ag(111), Cu(111), Ni(111), Pt(111), Rh(111), Re(0001) and Ru(0001). At low coverages ({le} 1/3 ML), the prediction is consistent with the typical pattern of preferred sulfur occupancy of threefold hollow sites, notably the fcc site on the (111) surfaces and the hcp site on the (0001) surfaces. Theoretical confirmation for the existence of pure sulfur overlayer phases on Pt(111), Rh(111), Re(0001) and Ru(0001) at higher coverages (> 1/3 ML) was provided. For the ({radical}7 x {radical}7) phase seen on Ag(111), the most preferred structure identified for adsorbed S trimer consists of an S atom on the top site bonded to two S atoms situated on the nearest neighbor off-bridge site positions. Among the different densely packed mixed sulfur-metal overlayer models suggested for the ({radical}7 x {radical}7) phase on Cu(111), the structure which consists of metal and S atoms in a hexagonal-like arrangement on the top substrate was found to be the most energetically favorable. For the (5{radical}3 x 2) phase on Ni(111), the calculations confirm the existence of clock-reconstructed top layer metal atoms onto which sulfur atoms are adsorbed.

  3. Photodetachment of negative ion in a gradient electric field near a metal surface

    International Nuclear Information System (INIS)

    Liu Tian-Qi; Wang De-Hua; Han Cai; Liu Jiang; Liang Dong-Qi; Xie Si-Cheng

    2012-01-01

    Based on closed-orbit theory, the photodetachment of H − in a gradient electric field near a metal surface is studied. It is demonstrated that the gradient electric field has a significant influence on the photodetachment of negative ions near a metal surface. With the increase of the gradient of the electric field, the oscillation in the photodetachment cross section becomes strengthened. Besides, in contrast to the photodetachment of H − near a metal surface in a uniform electric field, the oscillating amplitude and the oscillating region in the cross section of a gradient electric field also become enlarged. Therefore, we can use the gradient electric field to control the photodetachment of negative ions near a metal surface. We hope that our results will be useful for understanding the photodetachment of negative ions in the vicinity of surfaces, cavities, and ion traps. (atomic and molecular physics)

  4. Carbon nanotubes as solid-phase extraction sorbents prior to atomic spectrometric determination of metal species: A review

    Energy Technology Data Exchange (ETDEWEB)

    Herrero Latorre, C., E-mail: carlos.herrero@usc.es [Universidad de Santiago de Compostela, Dpto. Quimica Analitica, Nutricion y Bromatologia, Facultad de Ciencias, Alfonso X el Sabio s/n, 27002 Lugo (Spain); Alvarez Mendez, J.; Barciela Garcia, J.; Garcia Martin, S.; Pena Crecente, R.M. [Universidad de Santiago de Compostela, Dpto. Quimica Analitica, Nutricion y Bromatologia, Facultad de Ciencias, Alfonso X el Sabio s/n, 27002 Lugo (Spain)

    2012-10-24

    Highlights: Black-Right-Pointing-Pointer The use of CNTs as sorbent for metal species in solid phase extraction has been described. Black-Right-Pointing-Pointer Physical and chemical strategies for functionalization of carbon nanotubes have been discussed. Black-Right-Pointing-Pointer Published analytical methods concerning solid phase extraction and atomic spectrometric determination have been reviewed. - Abstract: New materials have significant impact on the development of new methods and instrumentation for chemical analysis. From the discovery of carbon nanotubes in 1991, single and multi-walled carbon nanotubes - due to their high adsorption and desorption capacities - have been employed as sorption substrates in solid-phase extraction for the preconcentration of metal species from diverse matrices. Looking for successive improvements in sensitivity and selectivity, in the past few years, carbon nanotubes have been utilized as sorbents for solid phase extraction in three different ways: like as-grown, oxidized and functionalized nanotubes. In the present paper, an overview of the recent trends in the use of carbon nanotubes for solid phase extraction of metal species in environmental, biological and food samples is presented. The determination procedures involved the adsorption of metals on the nanotube surface, their quantitative desorption and subsequent measurement by means of atomic spectrometric techniques such as flame atomic absorption spectrometry, electrothermal atomic absorption spectrometry or inductively coupled plasma atomic emission spectrometry/mass spectrometry, among others. Synthesis, purification and types of carbon nanotubes, as well as the diverse chemical and physical strategies for their functionalization are described. Based on 140 references, the performance and general properties of the applications of solid phase extraction based on carbon nanotubes for metal species atomic spectrometric determination are discussed.

  5. Metallic surfaces decontamination by using laser light

    International Nuclear Information System (INIS)

    Moggia, Fabrice; Lecardonnel, Xavier

    2013-01-01

    Metal surface cleaning appears to be one of the major priorities for industries especially for nuclear industries. The research and the development of a new technology that is able to meet the actual requirements (i.e. waste volume minimization, liquid effluents and chemicals free process...) seems to be the main commitment. Currently, a wide panel of technologies already exists (e.g. blasting, disk sander, electro-decontamination...) but for some of them, the efficiency is limited (e.g, Dry Ice blasting) and for others, the wastes production (liquid and/or solid) remains an important issue. One answer could be the use of a LASER light process. Since a couple of years, the Clean- Up Business Unit of the AREVA group investigates this decontamination technology. Many tests have been already performed in inactive (i.e. on simulants such as paints, inks, resins, metallic oxides) or active conditions (i.e. pieces covered with a thick metallic oxide layer and metallic pieces covered with grease). The paper will describe the results obtained in term of decontamination efficiency during all our validation process. Metallographic characterizations (i.e. SEM, X-ray scattering) and radiological analysis will be provided. We will also focus our paper on the future deployment of the LASER technology and its commercial use at La Hague reprocessing facility in 2013. (authors)

  6. Metal-insulator-metal diodes with sub-nanometre surface roughness for energy-harvesting applications

    KAUST Repository

    Khan, A.A.

    2017-07-27

    For ambient radio-frequency (RF) energy harvesting, the available power levels are quite low, and it is highly desirable that the rectifying diodes do not consume any power at all. Contrary to semiconducting diodes, a tunnelling diode – also known as a metal-insulator-metal (MIM) diode – can provide zero-bias rectification, provided the two metals have different work functions. This could result in a complete passive rectenna system. Despite great potential, MIM diodes have not been investigated much in the GHz-frequency regime due to challenging nano-fabrication requirements. In this work, we investigate zero-bias MIM diodes for RF energy-harvesting applications. We studied the surface roughness issue for the bottom metal of the MIM diode for various deposition techniques such as sputtering, atomic layer deposition (ALD) and electron-beam (e-beam) evaporation for crystalline metals as well as for an amorphous alloy, namely ZrCuAlNi. A surface roughness of sub-1nm has been achieved for both the crystalline metals as well as the amorphous alloy, which is vital for the reliable operation of the MIM diode. An MIM diode comprising of a Ti-ZnO-Pt combination yields a zero-bias responsivity of 0.25V−1 and a dynamic resistance of 1200Ω. Complete RF characterisation has been performed by integrating the MIM diode with a coplanar waveguide transmission line. The input impedance varies from 100Ω to 50Ω in the frequency range of between 2GHz and 10GHz, which can be easily matched to typical antenna impedances in this frequency range. Finally, a rectified DC voltage of 4.7mV is obtained for an incoming RF power of 0.4W at zero bias. These preliminary results of zero-bias rectification indicate that complete, passive rectennas (a rectifier and antenna combination) are feasible with further optimisation of MIM devices.

  7. New chemistry for the growth of first-row transition metal films by atomic layer deposition

    Science.gov (United States)

    Klesko, Joseph Peter

    redox non-innocent nature of a series of recently-reported 1,4-di-tert-butyl-1,3-diazabutadienyl complexes. Other metal complexes using the same ligand system are subsequently evaluated for use as ALD precursors. Finally, a novel approach is described for the stoichiometric control of first-row transition metal manganese and cobalt borate films, whereby the film composition is governed by the elements present in a single precursor. Computational techniques such as density functional theory (DFT) using nucleus-independent chemical shift (NICS) are used to determine the electronic structure and predict the relative reducing power of organic coreagents. Potential ALD precursors are analyzed by 1H and 13C NMR, IR, thermogravimetric and differential thermal analyses (TGA/DTA), melting point and solid state decomposition measurements, magnetic susceptibility measurements, preparative sublimation studies, and solution-screening reactions. Deposition parameters are optimized for successful ALD processes. The composition and surface morphology of the resultant films are studied by scanning electron microscopy (SEM), transmission electron microscopy (TEM), atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS), auger electron spectroscopy (AES), X-ray diffractometry (XRD), time-of-flight elastic recoil detection analysis (TOF-ERDA), ultraviolet-visible spectroscopy (UV-Vis), and four-point probe resistivity measurements.

  8. Investigation of magnetorheological elastomer surface properties by atomic force microscopy

    International Nuclear Information System (INIS)

    Iacobescu, G.E.; Balasoiu, M.; Bica, I.

    2012-01-01

    Magnetorheological elastomers consist of a natural or synthetic rubber matrix interspersed with micron-sized ferromagnetic particles. The magnetoelastic properties of such a composite are not merely a sum of elasticity of the polymer and stiffness and magnetic properties of the filler, but also the result of a complex synergy of several effects, relevant at different length scales and detectable by different techniques. In the present work we investigate the microstructures, the surface magnetic properties and the elastic properties of new isotropic and anisotropic magnetorheological elastomer prepared using silicone rubber and soft magnetic carbonyl iron microspheres. The measurements were performed by atomic force microscopy in the following modes: standard imaging-non-contact atomic force microscopy, magnetic force microscopy and nanoindentation. A comparative study for the samples with different particle concentrations and strength of magnetic field applied during the polymerization process is developed

  9. Surface modification by metal ion implantation forming metallic nanoparticles in an insulating matrix

    International Nuclear Information System (INIS)

    Salvadori, M.C.; Teixeira, F.S.; Sgubin, L.G.; Cattani, M.; Brown, I.G.

    2014-01-01

    Highlights: • Metal nanoparticles can be produced through metallic ion implantation in insulating substrate, where the implanted metal self-assembles into nanoparticles. • The nanoparticles nucleate near the maximum of the implantation depth profile, that can be estimated by computer simulation using the TRIDYN. • Nanocomposites, obtained by this way, can be produced in different insulator materials. More specifically we have studied Au/PMMA (polymethylmethacrylate), Pt/PMMA, Ti/alumina and Au/alumina systems. • The nanocomposites were characterized by measuring the resistivity of the composite layer as function of the dose implanted, reaching the percolation threshold. • Excellent agreement was found between the experimental results and the predictions of the theory. - Abstract: There is special interest in the incorporation of metallic nanoparticles in a surrounding dielectric matrix for obtaining composites with desirable characteristics such as for surface plasmon resonance, which can be used in photonics and sensing, and controlled surface electrical conductivity. We have investigated nanocomposites produced by metal ion implantation into insulating substrates, where the implanted metal self-assembles into nanoparticles. The nanoparticles nucleate near the maximum of the implantation depth profile (projected range), which can be estimated by computer simulation using the TRIDYN code. TRIDYN is a Monte Carlo simulation program based on the TRIM (Transport and Range of Ions in Matter) code that takes into account compositional changes in the substrate due to two factors: previously implanted dopant atoms, and sputtering of the substrate surface. Our study show that the nanoparticles form a bidimentional array buried a few nanometers below the substrate surface. We have studied Au/PMMA (polymethylmethacrylate), Pt/PMMA, Ti/alumina and Au/alumina systems. Transmission electron microscopy of the implanted samples show that metallic nanoparticles form in

  10. Modification in structure, phase transition, and magnetic property of metallic gallium driven by atom-molecule interactions.

    Science.gov (United States)

    Song, Le Xin; Chen, Jie; Zhu, Lin Hong; Xia, Juan; Yang, Jun

    2011-09-05

    The present work supports a novel paradigm in which the surface structure and stacking behavior of metallic gallium (Ga) were significantly influenced by the preparation process in the presence of organic small molecules (ethanol, acetone, dichloromethane, and diethyl ether). The extent of the effect strongly depends on the polarity of the molecules. Especially, a series of new atom-molecule aggregates consisting of metallic Ga and macrocyclic hosts (cyclodextrins, CDs) were prepared and characterized by various techniques. A comprehensive comparative analysis between free metallic Ga and the Ga samples obtained provides important and at present rare information on the modification in structure, phase transition, and magnetic property of Ga driven by atom-molecule interactions. First, there is a notable difference in microstructure and electronic structure between the different types of Ga samples. Second, differential scanning calorimetry analysis gives us a complete picture (such as the occurrence of a series of metastable phases of Ga in the presence of CDs) that has allowed us to consider that Ga atoms were protected by the shielding effect provided by the cavities of CDs. Third, the metallic Ga distributed in the aggregates exhibits very interesting magnetic property compared to free metallic Ga, such as the uniform zero-field-cooled and field-cooled magnetization processes, the enhanced responses in magnetization to temperature and applied field, and the fundamental change in shape of magnetic hysteresis loops. These significant changes in structural transformation and physical property of Ga provide a novel insight into the understanding of atom-molecule interactions between metallic atoms and organic molecules.

  11. Single atom anisotropic magnetoresistance on a topological insulator surface

    KAUST Repository

    Narayan, Awadhesh

    2015-03-12

    © 2015 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft. We demonstrate single atom anisotropic magnetoresistance on the surface of a topological insulator, arising from the interplay between the helical spin-momentum-locked surface electronic structure and the hybridization of the magnetic adatom states. Our first-principles quantum transport calculations based on density functional theory for Mn on Bi2Se3 elucidate the underlying mechanism. We complement our findings with a two dimensional model valid for both single adatoms and magnetic clusters, which leads to a proposed device setup for experimental realization. Our results provide an explanation for the conflicting scattering experiments on magnetic adatoms on topological insulator surfaces, and reveal the real space spin texture around the magnetic impurity.

  12. Theory of the reaction dynamics of small molecules on metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Jackson, Bret [Univ. of Massachusetts, Amherst, MA (United States)

    2016-09-09

    The objective of this project has been to develop realistic theoretical models for gas-surface interactions, with a focus on processes important in heterogeneous catalysis. The dissociative chemisorption of a molecule on a metal is a key step in many catalyzed reactions, and is often the rate-limiting step. We have explored the dissociative chemisorption of H2, H2O and CH4 on a variety of metal surfaces. Most recently, our extensive studies of methane dissociation on Ni and Pt surfaces have fully elucidated its dependence on translational energy, vibrational state and surface temperature, providing the first accurate comparisons with experimental data. We have explored Eley-Rideal and hot atom reactions of H atoms with H- and C-covered metal surfaces. H atom interactions with graphite have also been explored, including both sticking and Eley-Rideal recombination processes. Again, our methods made it possible to explain several experiments studying these reactions. The sticking of atoms on metal surfaces has also been studied. To help elucidate the experiments that study these processes, we examine how the reaction dynamics depend upon the nature of the molecule-metal interaction, as well as experimental variables such as substrate temperature, beam energy, angle of impact, and the internal states of the molecules. Electronic structure methods based on Density Functional Theory are used to compute each molecule-metal potential energy surface. Both time-dependent quantum scattering techniques and quasi-classical methods are used to examine the reaction or scattering dynamics. Much of our effort has been directed towards developing improved quantum methods that can accurately describe reactions, as well as include the effects of substrate temperature (lattice vibration).

  13. Adhesion and Atomic Structures of Gold on Ceria Nanostructures:The Role of Surface Structure and Oxidation State of Ceria Supports

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Yuyuan [Northwestern University, Evanston; Wu, Zili [ORNL; Wen, Jianguo [Argonne National Laboratory (ANL); Poeppelmeier, Kenneth R [Northwestern University, Evanston; Marks, Laurence D [Northwestern University, Evanston

    2015-01-01

    Recent advances in heterogeneous catalysis have demonstrated that oxides supports with the same material but different shapes can result in metal catalysts with distinct catalytic properties. The shape-dependent catalysis was not well-understood owing to the lack of direct visualization of the atomic structures at metal-oxide interface. Herein, we utilized aberration-corrected electron microscopy and revealed the atomic structures of gold particles deposited on ceria nanocubes and nanorods with {100} or {111} facets exposed. For the ceria nanocube support, gold nanoparticles have extended atom layers at the metal-support interface. In contrast, regular gold nanoparticles and rafts are present on the ceria nanorod support. After hours of water gas shift reaction, the extended gold atom layers and rafts vanish, which is associated with the decrease of the catalytic activities. By understanding the atomic structures of the support surfaces, metal-support interfaces, and morphologies of the gold particles, a direct structure-property relationship is established.

  14. Long Spin-Relaxation Times in a Transition-Metal Atom in Direct Contact to a Metal Substrate.

    Science.gov (United States)

    Hermenau, Jan; Ternes, Markus; Steinbrecher, Manuel; Wiesendanger, Roland; Wiebe, Jens

    2018-03-14

    Long spin-relaxation times are a prerequisite for the use of spins in data storage or nanospintronics technologies. An atomic-scale solid-state realization of such a system is the spin of a transition-metal atom adsorbed on a suitable substrate. For the case of a metallic substrate, which enables the direct addressing of the spin by conduction electrons, the experimentally measured lifetimes reported to date are on the order of only hundreds of femtoseconds. Here, we show that the spin states of iron atoms adsorbed directly on a conductive platinum substrate have a surprisingly long spin-relaxation time in the nanosecond regime, which is comparable to that of a transition metal atom decoupled from the substrate electrons by a thin decoupling layer. The combination of long spin-relaxation times and strong coupling to conduction electrons implies the possibility to use flexible coupling schemes to process the spin information.

  15. Long Spin-Relaxation Times in a Transition-Metal Atom in Direct Contact to a Metal Substrate

    Science.gov (United States)

    Hermenau, Jan; Ternes, Markus; Steinbrecher, Manuel; Wiesendanger, Roland; Wiebe, Jens

    2018-03-01

    Long spin relaxation times are a prerequisite for the use of spins in data storage or nanospintronics technologies. An atomic-scale solid-state realization of such a system is the spin of a transition metal atom adsorbed on a suitable substrate. For the case of a metallic substrate, which enables directly addressing the spin by conduction electrons, the experimentally measured lifetimes reported to date are on the order of only hundreds of femtoseconds. Here, we show that the spin states of iron atoms adsorbed directly on a conductive platinum substrate have an astonishingly long spin relaxation time in the nanosecond regime, which is comparable to that of a transition metal atom decoupled from the substrate electrons by a thin decoupling layer. The combination of long spin relaxation times and strong coupling to conduction electrons implies the possibility to use flexible coupling schemes in order to process the spin-information.

  16. Atomic force microscopy analysis of different surface treatments of Ti dental implant surfaces

    International Nuclear Information System (INIS)

    Bathomarco, R.V.; Solorzano, G.; Elias, C.N.; Prioli, R.

    2004-01-01

    The surface of commercial unalloyed titanium, used in dental implants, was analyzed by atomic force microscopy. The morphology, roughness, and surface area of the samples, submitted to mechanically-induced erosion, chemical etching and a combination of both, were compared. The results show that surface treatments strongly influence the dental implant physical and chemical properties. An analysis of the length dependence of the implant surface roughness shows that, for scan sizes larger than 50 μm, the average surface roughness is independent of the scanning length and that the surface treatments lead to average surface roughness in the range of 0.37 up to 0.48 μm. It is shown that the implant surface energy is sensitive to the titanium surface area. As the area increases there is a decrease in the surface contact angle

  17. Atomic force microscopy analysis of different surface treatments of Ti dental implant surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Bathomarco, R.V.; Solorzano, G.; Elias, C.N.; Prioli, R

    2004-06-30

    The surface of commercial unalloyed titanium, used in dental implants, was analyzed by atomic force microscopy. The morphology, roughness, and surface area of the samples, submitted to mechanically-induced erosion, chemical etching and a combination of both, were compared. The results show that surface treatments strongly influence the dental implant physical and chemical properties. An analysis of the length dependence of the implant surface roughness shows that, for scan sizes larger than 50 {mu}m, the average surface roughness is independent of the scanning length and that the surface treatments lead to average surface roughness in the range of 0.37 up to 0.48 {mu}m. It is shown that the implant surface energy is sensitive to the titanium surface area. As the area increases there is a decrease in the surface contact angle.

  18. Metal surface nitriding by laser induced plasma

    Science.gov (United States)

    Thomann, A. L.; Boulmer-Leborgne, C.; Andreazza-Vignolle, C.; Andreazza, P.; Hermann, J.; Blondiaux, G.

    1996-10-01

    We study a nitriding technique of metals by means of laser induced plasma. The synthesized layers are composed of a nitrogen concentration gradient over several μm depth, and are expected to be useful for tribological applications with no adhesion problem. The nitriding method is tested on the synthesis of titanium nitride which is a well-known compound, obtained at present by many deposition and diffusion techniques. In the method of interest, a laser beam is focused on a titanium target in a nitrogen atmosphere, leading to the creation of a plasma over the metal surface. In order to understand the layer formation, it is necessary to characterize the plasma as well as the surface that it has been in contact with. Progressive nitrogen incorporation in the titanium lattice and TiN synthesis are studied by characterizing samples prepared with increasing laser shot number (100-4000). The role of the laser wavelength is also inspected by comparing layers obtained with two kinds of pulsed lasers: a transversal-excited-atmospheric-pressure-CO2 laser (λ=10.6 μm) and a XeCl excimer laser (λ=308 nm). Simulations of the target temperature rise under laser irradiation are performed, which evidence differences in the initial laser/material interaction (material heated thickness, heating time duration, etc.) depending on the laser features (wavelength and pulse time duration). Results from plasma characterization also point out that the plasma composition and propagation mode depend on the laser wavelength. Correlation of these results with those obtained from layer analyses shows at first the important role played by the plasma in the nitrogen incorporation. Its presence is necessary and allows N2 dissociation and a better energy coupling with the target. Second, it appears that the nitrogen diffusion governs the nitriding process. The study of the metal nitriding efficiency, depending on the laser used, allows us to explain the differences observed in the layer features

  19. The passivation of uranium metal surfaces by nitrogen bombardment — the formation of uranium nitride

    Science.gov (United States)

    Allen, Geoffrey C.; Holmes, Nigel R.

    1988-05-01

    As part of a detailed investigation of the behaviour of metallic uranium in various atmospheres, we have examined the reaction between nitrogen gas and uranium metal. At room temperature there was no evidence of reaction between nitrogen gas and a clean metal surface; the only changes observed could be attributed to reaction between the metal and traces of oxygen (less than 0.1 ppm) in the nitrogen gas. Reaction between the metal and nitrogen was induced, however, by accelerating nitrogen towards the surface using a fast atom gun. The resulting nitrided surface was characterized by X-ray photoelectron spectroscopy, and its oxidation behaviour was monitored over an extended period in UHV and in air.

  20. The passivation of uranium metal surfaces by nitrogen bombardment - the formation of uranium nitride

    International Nuclear Information System (INIS)

    Allen, G.C.; Holmes, N.R.

    1988-01-01

    As part of a detailed investigation of the behaviour of metallic uranium in various atmospheres, we have examined the reaction between nitrogen gas and uranium metal. At room temperature there was no evidence of reaction between nitrogen gas and a clean metal surface; the only changes observed could be attributed to reaction between the metal and traces of oxygen (less than 0.1 ppm) in the nitrogen gas. Reaction between the metal and nitrogen was induced, however, by accelerating nitrogen towards the surface using a fast atom gun. The resulting nitrided surface was characterized by X-ray photoelectron spectroscopy, and its oxidation behaviour was monitored over an extended period in UHV and in air. (orig.)

  1. Atomic structure of the SbCu surface alloy: A surface X-ray diffraction study

    DEFF Research Database (Denmark)

    Meunier, I.; Gay, J.M.; Lapena, L.

    1999-01-01

    The dissolution at 400 degrees C of an antimony layer deposited at room temperature on a Cu(111) substrate leads to a surface alloy with a p(root 3x root 3)R 30 degrees x 30 degrees superstructure and a Sb composition of 1/3.We present here a structural study of this Sb-Cu compound by surface X......-ray diffraction (SXRD). The best agreement is obtained for a Cu,Sb surface layer with Sb atoms substituting 1/3 of the Cu atoms, over an essentially unperturbed Cu(111) plane. The largest relaxation is undergone by the Sb atoms which rise by 0.32+0.02 Angstrom over the mean plane of its Cu neighbours....... No substantial in-plane relaxations were observed. (C) 1999 Elsevier Science B.V. All rights reserved....

  2. Formation of negative ions on a metal surface

    International Nuclear Information System (INIS)

    Amersfoort, P.W. van.

    1987-01-01

    In this thesis a fundamental study of the charge exchange process of positive ions on the converter surface is presented. Beams of hydrogen ad cesium ions are scattered from a thoroughly cleaned W(110) surface, under ultra-high vacuum conditions. The cesium coverage of the surface is a controlled parameter. Ch. 2 deals with the negative-ion formation probability for hydrogen atoms. The influence of coabsorption of hydrogen is studied in Ch. 3. These measurements are important for understanding the formation process in plasma sources, because the converter surface is expected to be strongly contaminated with hydrogen. The charge state of scattered cesium particles is investigated in Ch. 4. Knowledge of this parameter is essential for Ch. 5, in which a model study of adsorption of cesium on a metal surface in contact with a plasma is presented. Finally, the negative-ion formation process in a plasma environment is studied in Ch. 6. Measurements done on a hollow-cathode discharge equipped with a novel type of converter, a porous tungsten button, are discussed. Liquid cesium diffuses through this button towards the side in contact with the plasma. (Auth.)

  3. Modification of surface properties of copper-refractory metal alloys

    Science.gov (United States)

    Verhoeven, J.D.; Gibson, E.D.

    1993-10-12

    The surface properties of copper-refractory metal (CU-RF) alloy bodies are modified by heat treatments which cause the refractory metal to form a coating on the exterior surfaces of the alloy body. The alloys have a copper matrix with particles or dendrites of the refractory metal dispersed therein, which may be niobium, vanadium, tantalum, chromium, molybdenum, or tungsten. The surface properties of the bodies are changed from those of copper to that of the refractory metal.

  4. Viscous surface flow induced on Ti-based bulk metallic glass by heavy ion irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Kun [Key Laboratory of Microgravity (National Microgravity Laboratory), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190 (China); Hu, Zheng [Key Laboratory of Microgravity (National Microgravity Laboratory), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190 (China); Science and Technology on Vehicle Transmission Laboratory, China North Vehicle Research Institute, Beijing 100072 (China); Li, Fengjiang [Key Laboratory of Microgravity (National Microgravity Laboratory), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190 (China); Wei, Bingchen, E-mail: weibc@imech.ac.cn [Key Laboratory of Microgravity (National Microgravity Laboratory), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190 (China)

    2016-12-30

    Highlights: • Obvious smoothing and roughening phases on the Ti-based MG surface resulted, which correspond respectively to the normal and off-normal incidence angles. • Atomic force microscopy confirms two types of periodic ripples distributed evenly over the rough surface. • The irradiation-induced viscosity of MG is about 4×10{sup 12} Pa·s, which accords with the theoretical prediction for metallic glasses close to glass transition temperature. • Surface-confined viscous flow plays a dominant quantitative role, which is due to radiation-induced softening of the low-viscosity surface layer. - Abstract: Ti-based bulk metallic glass was irradiated by a 20 MeV Cl{sup 4+} ion beam under liquid-nitrogen cooling, which produced remarkable surface smoothing and roughening that respectively correspond to normal and off-normal incidence angles of irradiation. Atomic force microscopy confirms two types of periodic ripples distributed evenly over the rough glass surface. In terms of mechanism, irradiation-induced viscosity agrees with the theoretical prediction for metallic glasses near glass transition temperature. Here, a model is introduced, based on relaxation of confined viscous flow with a thin liquid-like layer, that explains both surface smoothing and ripple formation. This study demonstrates that bulk metallic glass has high morphological instability and low viscosity under ion irradiation, which assets can pave new paths for metallic glass applications.

  5. Intracluster atomic and electronic structural heterogeneities in supported nanoscale metal catalysts

    NARCIS (Netherlands)

    Elsen, A.; Jung, U.; Vila, F.; Li, Y.; Safonova, O.V.; Thomas, R.; Tromp, M.; Rehr, J.J.; Nuzzo, R.G.; Frenkel, A.I.

    2015-01-01

    This work reveals and quantifies the inherent intracluster heterogeneity in the atomic structure and charge distribution present in supported metal catalysts. The results demonstrate that these distributions are pronounced and strongly coupled to both structural and dynamic perturbations. They also

  6. Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms

    CSIR Research Space (South Africa)

    Tokarev, A

    2015-03-01

    Full Text Available Boron-substituted graphene decorated with potassium metal atoms was considered as a novel material for hydrogen storage. Density functional theory calculations were used to model key properties of the material, such as geometry, hydrogen packing...

  7. Self-cleaning and surface chemical reactions during hafnium dioxide atomic layer deposition on indium arsenide.

    Science.gov (United States)

    Timm, Rainer; Head, Ashley R; Yngman, Sofie; Knutsson, Johan V; Hjort, Martin; McKibbin, Sarah R; Troian, Andrea; Persson, Olof; Urpelainen, Samuli; Knudsen, Jan; Schnadt, Joachim; Mikkelsen, Anders

    2018-04-12

    Atomic layer deposition (ALD) enables the ultrathin high-quality oxide layers that are central to all modern metal-oxide-semiconductor circuits. Crucial to achieving superior device performance are the chemical reactions during the first deposition cycle, which could ultimately result in atomic-scale perfection of the semiconductor-oxide interface. Here, we directly observe the chemical reactions at the surface during the first cycle of hafnium dioxide deposition on indium arsenide under realistic synthesis conditions using photoelectron spectroscopy. We find that the widely used ligand exchange model of the ALD process for the removal of native oxide on the semiconductor and the simultaneous formation of the first hafnium dioxide layer must be significantly revised. Our study provides substantial evidence that the efficiency of the self-cleaning process and the quality of the resulting semiconductor-oxide interface can be controlled by the molecular adsorption process of the ALD precursors, rather than the subsequent oxide formation.

  8. Ab Initio Study of Chemical Reactions of Cold SrF and CaF Molecules with Alkali-Metal and Alkaline-Earth-Metal Atoms: The Implications for Sympathetic Cooling.

    Science.gov (United States)

    Kosicki, Maciej Bartosz; Kędziera, Dariusz; Żuchowski, Piotr Szymon

    2017-06-01

    We investigate the energetics of the atom exchange reaction in the SrF + alkali-metal atom and CaF + alkali-metal atom systems. Such reactions are possible only for collisions of SrF and CaF with the lithium atoms, while they are energetically forbidden for other alkali-metal atoms. Specifically, we focus on SrF interacting with Li, Rb, and Sr atoms and use ab initio methods to demonstrate that the SrF + Li and SrF + Sr reactions are barrierless. We present potential energy surfaces for the interaction of the SrF molecule with the Li, Rb, and Sr atoms in their energetically lowest-lying electronic spin states. The obtained potential energy surfaces are deep and exhibit profound interaction anisotropies. We predict that the collisions of SrF molecules in the rotational or Zeeman excited states most likely have a strong inelastic character. We discuss the prospects for the sympathetic cooling of SrF and CaF molecules using ultracold alkali-metal atoms.

  9. Preparation of surface conductive and highly reflective silvered polyimide films by surface modification and in situ self-metallization technique

    International Nuclear Information System (INIS)

    Wu Zhanpeng; Wu Dezhen; Qi Shengli; Zhang Teng; Jin Riguang

    2005-01-01

    Double surface conductive and reflective flexible silvered polyimide films have been prepared by alkali hydroxylation of polyimide film surface and incorporation of silver ions through subsequent ion exchange. Thermal curing of silver(I) polyamate precursor leads to re-cycloimidization of modified surface with concomitant silver reduction, yielding a reflective and conductive silver surface approaching that of native metal. The reflective and conductive surface evolves only when the cure temperature rises to 300 deg. C. The metallized films usually retain the essential mechanical properties of the parent films. Films were characterized by transmission electron microscopy (TEM), scanning electron microscopy and tapping mode atomic force microscopy (AFM). AFM demonstrates that the diameter of close-packed silver particles of the silver layers was about 50-150 nm. TEM shows that thickness of silver layer on the polyimide film surface is about 400-600 nm

  10. Study on the influence of carbon monoxide to the surface oxide layer of uranium metal

    International Nuclear Information System (INIS)

    Wang Xiaolin; Duan Rongliang; Fu Yibei; Xie Renshou; Zuo Changming; Zhao Chunpei; Chen Hong

    1997-01-01

    The influence of carbon monoxide to the surface oxide layer of uranium metal has been studied by X-ray photoelectron spectroscopy (XPS) and gas chromatography (GC). Carbon monoxide adsorption on the oxide layer resulted in U4f peak shifting to the lower binding energy. The content of oxygen in the oxide is decreased and the atomic ratio (O/U) is decreased by 7.2%. The amount of carbon dioxide in the atmosphere after the surface reaction is increased by 11.0%. The investigation indicates that the surface layer can prevent the further oxidation uranium metal in the atmosphere of carbon monoxide

  11. Phase-coherent electron transport through metallic atomic-sized contacts and organic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Pauly, F.

    2007-02-02

    This work is concerned with the theoretical description of systems at the nanoscale, in particular the electric current through atomic-sized metallic contacts and organic molecules. In the first part, the characteristic peak structure in conductance histograms of different metals is analyzed within a tight-binding model. In the second part, an ab-initio method for quantum transport is developed and applied to single-atom and single-molecule contacts. (orig.)

  12. Quantum chemical calculation of the equilibrium structures of small metal atom clusters

    Science.gov (United States)

    Kahn, L. R.

    1982-01-01

    Metal atom clusters are studied based on the application of ab initio quantum mechanical approaches. Because these large 'molecular' systems pose special practical computational problems in the application of the quantum mechanical methods, there is a special need to find simplifying techniques that do not compromise the reliability of the calculations. Research is therefore directed towards various aspects of the implementation of the effective core potential technique for the removal of the metal atom core electrons from the calculations.

  13. Graphene as a flexible template for controlling magnetic interactions between metal atoms.

    Science.gov (United States)

    Lee, Sungwoo; Kim, Dongwook; Robertson, Alex W; Yoon, Euijoon; Hong, Suklyun; Ihm, Jisoon; Yu, Jaejun; Warner, Jamie H; Lee, Gun-Do

    2017-03-01

    Metal-doped graphene produces magnetic moments that have potential application in spintronics. Here we use density function theory computational methods to show how the magnetic interaction between metal atoms doped in graphene can be controlled by the degree of flexure in a graphene membrane. Bending graphene by flexing causes the distance between two substitutional Fe atoms covalently bonded in graphene to gradually increase and these results in the magnetic moment disappearing at a critical strain value. At the critical strain, a carbon atom can enter between the two Fe atoms and blocks the interaction between relevant orbitals of Fe atoms to quench the magnetic moment. The control of interactions between doped atoms by exploiting the mechanical flexibility of graphene is a unique approach to manipulating the magnetic properties and opens up new opportunities for mechanical-magnetic 2D device systems.

  14. Hydrophilization of poly(ether ether ketone) films by surface-initiated atom transfer radical polymerization

    DEFF Research Database (Denmark)

    Fristrup, Charlotte Juel; Jankova Atanasova, Katja; Hvilsted, Søren

    2010-01-01

    Surface-Initiated Atom Transfer Radical Polymerization (SI-ATRP) has been exploited to hydrophilize PEEK. The ketone groups on the PEEK surface were reduced to hydroxyl groups which were converted to bromoisobutyrate initiating sites for SI-ATRP. The modification steps were followed by contact...... angle measurements and XPS. Moreover, ATR FTIR has been used to confirm the formation of initiating groups. Grafting of PEGMA from PEEK was performed in aqueous solution. The presence of the PPEGMA grafts on PEEK was revealed by the thermograms from TGA whereas investigations with AFM rejected changes...... in the surface topography. Two possible applications arose from the hydrophilization of PEEK, metal deposition and protein repellency. The performed modification allowed for successful electroless deposition and good adhesion of nickel as well as copper....

  15. Effect of temperature on atom-atom collision chain length in metals

    International Nuclear Information System (INIS)

    Makarov, A.A.; Demkin, N.A.; Lyashchenko, B.G.

    1981-01-01

    Focused atom-atom collision chain lengths are calculated for fcc-crystals with account of thermal oscillations. The model of solid spheres with the Born-Merier potential has been used in the calculations. The dependence of chain lengths on the temperature, energy and movement direction of the first chain atom for Cu, Au, Ag, Pb, Ni is considered. The plot presented shows that the chain lengths strongly decrease with temperature growth, for example, for the gold at T=100 K the chain length equals up to 37 interatomic spacings, whereas at T=1000 K their length decreases down to 5 interatomic distances. The dependence of the energy loss by the chain atoms on the atom number in the chain is obtained in a wide range of crystal temperature and the primary chain atom energy [ru

  16. A laboratory manual for the determination of metals in water and wastewater by atomic absorption spectrophotometry

    International Nuclear Information System (INIS)

    Smith, R.

    1983-01-01

    This guide presents, in addition to a brief discussion of the basic principles and practical aspects of atomic absorption spectrophotometry, a scheme of analysis for the determination of 19 metals in water and wastewater, 16 by flame atomic absorption and 3 by vapour generation techniques. Simplicity, speed and accuracy were the main criteria considered in the selection of the various methods

  17. Atomic-layer-deposition-assisted formation of carbon nanoflakes on metal oxides and energy storage application.

    Science.gov (United States)

    Guan, Cao; Zeng, Zhiyuan; Li, Xianglin; Cao, Xiehong; Fan, Yu; Xia, Xinhui; Pan, Guoxiang; Zhang, Hua; Fan, Hong Jin

    2014-01-29

    Nanostructured carbon is widely used in energy storage devices (e.g., Li-ion and Li-air batteries and supercapacitors). A new method is developed for the generation of carbon nanoflakes on various metal oxide nanostructures by combining atomic layer deposition (ALD) and glucose carbonization. Various metal oxide@nanoflake carbon (MO@f-C) core-branch nanostructures are obtained. For the mechanism, it is proposed that the ALD Al2 O3 and glucose form a composite layer. Upon thermal annealing, the composite layer becomes fragmented and moves outward, accompanied by carbon deposition on the alumina skeleton. When tested as electrochemical supercapacitor electrode, the hierarchical MO@f-C nanostructures exhibit better properties compared with the pristine metal oxides or the carbon coating without ALD. The enhancement can be ascribed to increased specific surface areas and electric conductivity due to the carbon flake coating. This peculiar carbon coating method with the unique hierarchical nanostructure may provide a new insight into the preparation of 'oxides + carbon' hybrid electrode materials for energy storage applications. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. High-speed cinematography of gas-metal atomization

    Energy Technology Data Exchange (ETDEWEB)

    Ting, Jason [ALCOA Specialty Metals Division, 100 Technical Drive, Alcoa Center, PA 15069 (United States)]. E-mail: jason.ting@alcoa.com; Connor, Jeffery [Material Science Engineering Department, University of Pittsburgh, Pittsburgh, PA 15260 (United States); Ridder, Stephen [Metallurgical Processing Group, NIST, 100 Bureau Dr. Stop 8556, Gaithersburg, MD 20899 (United States)

    2005-01-15

    A high-speed cinematographic footage of a 304L stainless steel gas atomization, recorded at the National Institute of Standard and Technology (NIST), was analyzed using a discrete Fourier transform (DFT) algorithm. The analysis showed the gas atomization process possesses two prominent frequency ranges of melt oscillation (pulsation). A low-frequency oscillation in the melt flow occurring between 5.41 and 123 Hz, with a dominant frequency at 9.93 Hz, was seen in the recirculation zone adjacent to the melt orifice. A high-frequency melt oscillation range was observed above 123 Hz, and was more prominent one melt-tip-diameter downstream in the melt atomization image than upstream near the melt tip. This high-frequency range may reflect the melt atomization frequency used to produce finely atomized powder. This range also included a prominent high frequency at 1273 Hz, which dominated in the image further away downstream from the melt tip. This discrete high-frequency oscillation is most probably caused by the aeroacoustic ''screech'' phenomenon, intrasound (<20 kHz), a result of the atomizing gas jets undergoing flow resonance. It is hypothesized that this discrete intrinsic aeroacoustic tone may enhance melt breakup in the atomization process with evidence of this fact in the melt images.

  19. High-speed cinematography of gas-metal atomization

    International Nuclear Information System (INIS)

    Ting, Jason; Connor, Jeffery; Ridder, Stephen

    2005-01-01

    A high-speed cinematographic footage of a 304L stainless steel gas atomization, recorded at the National Institute of Standard and Technology (NIST), was analyzed using a discrete Fourier transform (DFT) algorithm. The analysis showed the gas atomization process possesses two prominent frequency ranges of melt oscillation (pulsation). A low-frequency oscillation in the melt flow occurring between 5.41 and 123 Hz, with a dominant frequency at 9.93 Hz, was seen in the recirculation zone adjacent to the melt orifice. A high-frequency melt oscillation range was observed above 123 Hz, and was more prominent one melt-tip-diameter downstream in the melt atomization image than upstream near the melt tip. This high-frequency range may reflect the melt atomization frequency used to produce finely atomized powder. This range also included a prominent high frequency at 1273 Hz, which dominated in the image further away downstream from the melt tip. This discrete high-frequency oscillation is most probably caused by the aeroacoustic ''screech'' phenomenon, intrasound (<20 kHz), a result of the atomizing gas jets undergoing flow resonance. It is hypothesized that this discrete intrinsic aeroacoustic tone may enhance melt breakup in the atomization process with evidence of this fact in the melt images

  20. Metal Hydride assited contamination on Ru/Si surfaces

    NARCIS (Netherlands)

    Pachecka, Malgorzata; Lee, Christopher James; Sturm, Jacobus Marinus; Bijkerk, Frederik

    2013-01-01

    In extreme ultraviolet lithography (EUVL) residual tin, in the form of particles, ions, and atoms, can be deposited on nearby EUV optics. During the EUV pulse, a reactive hydrogen plasma is formed, which may be able to react with metal contaminants, creating volatile and unstable metal hydrides that

  1. Evaluation of metal contaminants of surface water sources in an ...

    African Journals Online (AJOL)

    The concentrations of Pb, Zn, Mn, Co, Cu, Ni and Cr were quantitatively determined in water samples collected from Enyigba Pb-Zn mine and a nearby Uruva pond using atomic absorption spectrophotometer. The results showed varying concentrations of these metals in the samples. The mean values of the metals (mg/L) in ...

  2. ONE-DIMENSIONAL ORDERING OF IN ATOMS IN A CU(100) SURFACE

    NARCIS (Netherlands)

    BREEMAN, M; BARKEMA, GT; BOERMA, DO

    1994-01-01

    A Monte Carlo study of the ordering of In atoms embedded in the top layer of a Cu(100) surface is presented. The interaction energies between the In and Cu atoms were derived from atom-embedding calculations, with Finnis-Sinclair potentials. It was found that the interaction between In atoms in the

  3. Influence of the atomic structure of crystal surfaces on the surface diffusion in medium temperature range

    International Nuclear Information System (INIS)

    Cousty, J.P.

    1981-12-01

    In this work, we have studied the influence of atomic structure of crystal surface on surface self-diffusion in the medium temperature range. Two ways are followed. First, we have measured, using a radiotracer method, the self-diffusion coefficient at 820 K (0.6 T melting) on copper surfaces both the structure and the cleanliness of which were stable during the experiment. We have shown that the interaction between mobile surface defects and steps can be studied through measurements of the anisotropy of surface self diffusion. Second, the behavior of an adatom and a surface vacancy is simulated via a molecular dynamics method, on several surfaces of a Lennard Jones crystal. An inventory of possible migration mechanisms of these surface defects has been drawn between 0.35 and 0.45 Tsub(m). The results obtained with both the methods point out the influence of the surface atomic structure in surface self-diffusion in the medium temperature range [fr

  4. Surface effect on the electronic and the magnetic properties of rock-salt alkaline-earth metal silicides

    International Nuclear Information System (INIS)

    Bialek, Beata; Lee, Jaeil

    2011-01-01

    An all electron ab-initio method was employed to study the electronic and the magnetic properties of the (001) surface of alkaline-earth metal silicides, CaSi, SrSi, and BaSi, in the rock-salt structure. The three compounds retain their ferromagnetic metallic properties at the surface. Due to the surface effects, the magnetism of the topmost layer is changed as compared with the bulk. This is a short-range effect. In CaSi, the magnetism of the surface layer is noticeably reduced, as compared with the bulk: magnetic moments (MMs) on both Ca and Si atoms are reduced. In SrSi (001), the polarization of electrons in the surface atoms is similar to that in the bulk atoms, and the values of MMs on the component atoms in the topmost layer do not change as much as in CaSi. In BaSi (001), the magnetic properties of Si surface atoms are enhanced slightly, and the magnetism of Ba atoms is not affected considerably by the surface effect. The calculated densities of states confirm the short-range effect of the surface on the electronic properties of the metal silicides.

  5. Growth, intermixing, and surface phase formation for zinc tin oxide nanolaminates produced by atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Hägglund, Carl, E-mail: carl.hagglund@angstrom.uu.se [Department of Chemical Engineering, Stanford University, Stanford, California 94305 and Department of Engineering Sciences, Division of Solid State Electronics, Uppsala University, 75121 Uppsala (Sweden); Grehl, Thomas; Brongersma, Hidde H. [ION-TOF GmbH, Heisenbergstraße 15, 48149 Münster (Germany); Tanskanen, Jukka T.; Mullings, Marja N.; Mackus, Adriaan J. M.; MacIsaac, Callisto; Bent, Stacey Francine, E-mail: sbent@stanford.edu [Department of Chemical Engineering, Stanford University, Stanford, California 94305 (United States); Yee, Ye Sheng [Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States); Clemens, Bruce M. [Department of Material Science and Engineering, Stanford University, Stanford, California 94305 (United States)

    2016-03-15

    A broad and expanding range of materials can be produced by atomic layer deposition at relatively low temperatures, including both oxides and metals. For many applications of interest, however, it is desirable to grow more tailored and complex materials such as semiconductors with a certain doping, mixed oxides, and metallic alloys. How well such mixed materials can be accomplished with atomic layer deposition requires knowledge of the conditions under which the resulting films will be mixed, solid solutions, or laminated. The growth and lamination of zinc oxide and tin oxide is studied here by means of the extremely surface sensitive technique of low energy ion scattering, combined with bulk composition and thickness determination, and x-ray diffraction. At the low temperatures used for deposition (150 °C), there is little evidence for atomic scale mixing even with the smallest possible bilayer period, and instead a morphology with small ZnO inclusions in a SnO{sub x} matrix is deduced. Postannealing of such laminates above 400 °C however produces a stable surface phase with a 30% increased density. From the surface stoichiometry, this is likely the inverted spinel of zinc stannate, Zn{sub 2}SnO{sub 4}. Annealing to 800 °C results in films containing crystalline Zn{sub 2}SnO{sub 4}, or multilayered films of crystalline ZnO, Zn{sub 2}SnO{sub 4}, and SnO{sub 2} phases, depending on the bilayer period.

  6. Surface treatment of nanoporous silicon with noble metal ions and characterizations

    Energy Technology Data Exchange (ETDEWEB)

    Kanungo, J.; Maji, S. [IC Design and Fabrication Centre, Dept. of Electronics and Tele-comm. Engineering, Jadavpur University, Kolkata 700032 (India); Mandal, A.K.; Sen, S. [Central Glass and Ceramic Research Institute, CSIR, Kolkata (India); Bontempi, E. [INSTM and Laboratorio di Chimica per le Tecnologie, Universita di Brescia, via Branze 38, 25123 Brescia (Italy); Balamurugan, A.K.; Tyagi, A.K. [Materials Science Division, Indira Gandhi Centre for Atomic Research (IGCAR), Kalpakkam 603102 (India); Uvdal, K. [Division of Molecular Surface Physics and Nanoscience, Department of Physics, Chemistry and Biology (IFM), Linkoeping University, SE-581 83 Linkoeping (Sweden); Sinha, S. [Department of Physics, University of New Haven (United States); Saha, H. [IC Design and Fabrication Centre, Dept. of Electronics and Tele-comm. Engineering, Jadavpur University, Kolkata 700032 (India); Basu, S., E-mail: sukumar_basu@yahoo.co.uk [IC Design and Fabrication Centre, Dept. of Electronics and Tele-comm. Engineering, Jadavpur University, Kolkata 700032 (India)

    2010-04-15

    A very large surface to volume ratio of nanoporous silicon (PS) produces a high density of surface states, which are responsible for uncontrolled oxidation of the PS surface. Hence it disturbs the stability of the material and also creates difficulties in the formation of a reliable electrical contact. To passivate the surface states of the nanoporous silicon, noble metals (Pd, Ru, and Pt) were dispersed on the PS surface by an electroless chemical method. GIXRD (glancing incidence X-ray diffraction) proved the crystallinity of PS and the presence of noble metals on its surface. While FESEM (field emission scanning electron microscopy) showed the morphology, the EDX (energy dispersive X-ray) line scans and digital X-ray image mapping indicated the formation of the noble metal islands on the PS surface. Dynamic SIMS (secondary ion mass spectroscopy) further confirmed the presence of noble metals and other impurities near the surface of the modified PS. The variation of the surface roughness after the noble metal modification was exhibited by AFM (atomic force microscopy). The formation of a thin oxide layer on the modified PS surface was verified by XPS (X-ray photoelectron spectroscopy).

  7. Atomic-scale simulations of the mechanical deformation of nanocrystalline metals

    DEFF Research Database (Denmark)

    Schiøtz, Jakob; Vegge, Tejs; Di Tolla, Francesco

    1999-01-01

    that the main deformation mode is sliding in the grain boundaries through a large number of uncorrelated events, where a few atoms (or a few tens of atoms) slide with respect to each other. Little dislocation activity is seen in the grain interiors. The localization of the deformation to the grain boundaries......Nanocrystalline metals, i.e., metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the plastic behavior of nanocrystalline copper. The simulations show...

  8. The Surface Structure of Ground Metal Crystals

    Science.gov (United States)

    Boas, W.; Schmid, E.

    1944-01-01

    The changes produced on metallic surfaces as a result of grinding and polishing are not as yet fully understood. Undoubtedly there is some more or less marked change in the crystal structure, at least, in the top layer. Hereby a diffusion of separated crystal particles may be involved, or, on plastic material, the formation of a layer in greatly deformed state, with possible recrystallization in certain conditions. Czochralski verified the existence of such a layer on tin micro-sections by successive observations of the texture after repeated etching; while Thomassen established, roentgenographically by means of the Debye-Scherrer method, the existence of diffused crystal fractions on the surface of ground and polished tin bars, which he had already observed after turning (on the lathe). (Thickness of this layer - 0.07 mm). Whether this layer borders direct on the undamaged base material or whether deformed intermediate layers form the transition, nothing is known. One observation ty Sachs and Shoji simply states that after the turning of an alpha-brass crystal the disturbance starting from the surface, penetrates fairly deep (approx. 1 mm) into the crystal (proof by recrystallization at 750 C).

  9. Factors influencing graphene growth on metal surfaces

    International Nuclear Information System (INIS)

    Loginova, E; Bartelt, N C; McCarty, K F; Feibelman, P J

    2009-01-01

    Graphene forms from a relatively dense, tightly bound C-adatom gas when elemental C is deposited on or segregates to the Ru(0001) surface. Nonlinearity of the graphene growth rate with C-adatom density suggests that growth proceeds by addition of C atom clusters to the graphene edge. The generality of this picture has now been studied by use of low-energy electron microscopy (LEEM) to observe graphene formation when Ru(0001) and Ir(111) surfaces are exposed to ethylene. The finding that graphene growth velocities and nucleation rates on Ru have precisely the same dependence on adatom concentration as for elemental C deposition implies that hydrocarbon decomposition only affects graphene growth through the rate of adatom formation. For ethylene, that rate decreases with increasing adatom concentration and graphene coverage. Initially, graphene growth on Ir(111) is like that on Ru: the growth velocity is the same nonlinear function of adatom concentration (albeit with much smaller equilibrium adatom concentrations, as we explain with DFT calculations of adatom formation energies). In the later stages of growth, graphene crystals that are rotated relative to the initial nuclei nucleate and grow. The rotated nuclei grow much faster. This difference suggests firstly, that the edge-orientation of the graphene sheets relative to the substrate plays an important role in the growth mechanism, and secondly, that attachment of the clusters to the graphene is the slowest step in cluster addition, rather than formation of clusters on the terraces.

  10. Recent advances in transition metal-catalyzed N -atom transfer reactions of azides

    Science.gov (United States)

    Driver, Tom G.

    2011-01-01

    Transition metal-catalyzed N-atom transfer reactions of azides provide efficient ways to construct new carbon–nitrogen and sulfur–nitrogen bonds. These reactions are inherently green: no additive besides catalyst is needed to form the nitrenoid reactive intermediate, and the by-product of the reaction is environmentally benign N2 gas. As such, azides can be useful precursors for transition metal-catalyzed N-atom transfer to sulfides, olefins and C–H bonds. These methods offer competitive selectivities and comparable substrate scope as alternative processes to generate metal nitrenoids. PMID:20617243

  11. Emission Channeling Studies of the Lattice Site of Oversized Alkali Atoms Implanted in Metals

    CERN Multimedia

    2002-01-01

    % IS340 \\\\ \\\\ As alkali atoms have the largest atomic radius of all elements, the determination of their lattice configuration following implantation into metals forms a critical test for the various models predicting the lattice site of implanted impurity atoms. The site determination of these large atoms will especially be a crucial check for the most recent model that relates the substitutional fraction of oversized elements to their solution enthalpy. Recent exploratory $^{213}$Fr and $^{221}$Fr $\\alpha$-emission channeling experiments at ISOLDE-CERN and hyperfine interaction measurements on Fr implanted in Fe gave an indication for anomalously large substitutional fractions. To investigate further the behaviour of Fr and other alkali atoms like Cs and Rb thoroughly, more on-line emission channeling experiments are needed. We propose a number of shifts for each element, where the temperature of the implanted metals will be varied between 50$^\\circ$ and 700$^\\circ$~K. Temperature dependent measurements wi...

  12. Characterization of polymer surface structure and surface mechanical behaviour by sum frequency generation surface vibrational spectroscopy and atomic force microscopy

    International Nuclear Information System (INIS)

    Opdahl, Aric; Koffas, Telly S; Amitay-Sadovsky, Ella; Kim, Joonyeong; Somorjai, Gabor A

    2004-01-01

    Sum frequency generation (SFG) vibrational spectroscopy and atomic force microscopy (AFM) have been used to study polymer surface structure and surface mechanical behaviour, specifically to study the relationships between the surface properties of polymers and their bulk compositions and the environment to which the polymer is exposed. The combination of SFG surface vibrational spectroscopy and AFM has been used to study surface segregation behaviour of polyolefin blends at the polymer/air and polymer/solid interfaces. SFG surface vibrational spectroscopy and AFM experiments have also been performed to characterize the properties of polymer/liquid and polymer/polymer interfaces, focusing on hydrogel materials. A method was developed to study the surface properties of hydrogel contact lens materials at various hydration conditions. Finally, the effect of mechanical stretching on the surface composition and surface mechanical behaviour of phase-separated polyurethanes, used in biomedical implant devices, has been studied by both SFG surface vibrational spectroscopy and AFM. (topical review)

  13. Note: Design principles of a linear array multi-channel effusive metal-vapor atom source.

    Science.gov (United States)

    Jana, B; Majumder, A; Thakur, K B; Das, A K

    2013-10-01

    Atomic beams can easily be produced by allowing atoms to effuse through a channel. In an earlier investigation [A. Majumder et al., Vacuum 83, 989 (2009)], we had designed, fabricated, and characterized an effusive metal-vapor source using collinear-array of multi-channel. In this note, we describe the theoretical basis of designing the source. Atom density in atomic beam has been estimated using a set of analytical expressions for long-channel operated in transparent mode. Parametric studies on aspect ratio of channel, inter-channel separation, beam width, and vertical distance from the source are carried out. They are useful in providing physical picture and optimizing design parameters.

  14. s-wave elastic scattering of antihydrogen off atomic alkali-metal targets

    International Nuclear Information System (INIS)

    Sinha, Prabal K.; Ghosh, A. S.

    2006-01-01

    We have investigated the s-wave elastic scattering of antihydrogen atoms off atomic alkali-metal targets (Li, Na, K, and Rb) at thermal energies (10 -16 -10 -4 a.u.) using an atomic orbital expansion technique. The elastic cross sections of these systems at thermal energies are found to be very high compared to H-H and H-He systems. The theoretical models employed in this study are so chosen to consider long-range forces dynamically in the calculation. The mechanism of cooling suggests that Li may be considered to be a good candidate as a buffer gas for enhanced cooling of antihydrogen atoms to ultracold temperature

  15. The effect of atoms excited by electron beam on metal evaporation

    CERN Document Server

    Xie Guo Feng; Ying Chun Tong

    2002-01-01

    In atomic vapor laser isotope separation (AVLIS), the metal is heated to melt by electron beams. The vapor atoms may be excited by electrons when flying through the electron beam. The excited atoms may be deexcited by inelastic collision during expansion. The electronic energy transfers translational energy. In order to analyse the effect of reaction between atoms and electron beams on vapor physical parameters, such as density, velocity and temperature, direct-simulation Monte Carlo method (DSMC) is used to simulate the 2-D gadolinium evaporation from long and narrow crucible. The simulation results show that the velocity and temperature of vapor increase, and the density decreases

  16. Probing surfaces with single-polymer atomic force microscope experiments.

    Science.gov (United States)

    Friedsam, C; Gaub, H E; Netz, R R

    2006-03-01

    In the past 15 years atomic force microscope (AFM) based force spectroscopy has become a versatile tool to study inter- and intramolecular interactions of single polymer molecules. Irreversible coupling of polymer molecules between the tip of an AFM cantilever and the substrate allows one to study the stretching response up to the high force regime of several nN. For polymers that glide or slip laterally over the surface with negligible friction, on the other hand, the measured force profiles exhibit plateaus which allow one to extract the polymer adsorption energies. Long-term stable polymer coatings of the AFM tips allow for the possibility of repeating desorption experiments from solid supports with individual molecules many times, yielding good sampling statistics and thus reliable estimates for adsorption energies. In combination with recent advances in theoretical modeling, a detailed picture of the conformational statistics, backbone elasticity, and the adsorption characteristics of single polymer molecules is obtained.

  17. A many-body embedded atom potential for describing ejection of atoms from surfaces

    International Nuclear Information System (INIS)

    Garrison, B.J.; Walzl, K.; El-Maazawi, M.; Winograd, N.; Reimann, C.T.; Deaven, D.M.

    1989-01-01

    In this paper, we show that many-body interactions are important for describing the energy- and angle-resolved distributions of neutral Rh atoms ejected from keV-ion-bombarded Rh{111}. We compare separate classical-dynamics simulations of the sputtering process assuming either a many-body potential or a pairwise additive potential. The most dramatic difference between the many-body potential and the pair potential is the predicted kinetic energy distributions. The pair-potential kinetic energy distribution peaks at ∼ 2 eV, whereas the many-body potential predicts a broader peak at ∼ 4 eV, giving much better agreement with experiment. This difference between the model potentials is due to the predicted nature of the attractive interaction in the surface region through which all ejecting particles pass. (author)

  18. Functionalized polymer film surfaces via surface-initiated atom transfer radical polymerization

    International Nuclear Information System (INIS)

    Hu, Y.; Li, J.S.; Yang, W.T.; Xu, F.J.

    2013-01-01

    The ability to manipulate and control the surface properties of polymer films, without altering the substrate properties, is crucial to their wide-spread applications. In this work, a simple one-step method for the direct immobilization of benzyl chloride groups (as the effective atom transfer radical polymerization (ATRP) initiators) on the polymer films was developed via benzophenone-induced coupling of 4-vinylbenzyl chloride (VBC). Polyethylene (PE) and nylon films were selected as examples of polymer films to illustrate the functionalization of film surfaces via surface-initiated ATRP. Functional polymer brushes of (2-dimethylamino)ethyl methacrylate, sodium 4-styrenesulfonate, 2-hydroxyethyl methacrylate and glycidyl methacrylate, as well as their block copolymer brushes, have been prepared via surface-initiated ATRP from the VBC-coupled PE or nylon film surfaces. With the development of a simple approach to the covalent immobilization of ATRP initiators on polymer film surfaces and the inherent versatility of surface-initiated ATRP, the surface functionality of polymer films can be precisely tailored. - Highlights: ► Atom transfer radical polymerization initiators were simply immobilized. ► Different functional polymer brushes were readily prepared. ► Their block copolymer brushes were also readily prepared

  19. Theory of magnetic transition metal nanoclusters on surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Lounis, S.

    2007-04-17

    This thesis is motivated by the quest for the understanding and the exploration of complex magnetism provided by atomic scale magnetic clusters deposited on surfaces or embedded in the bulk. Use is made of the density functional theory (DFT). Acting within this framework, we have developed and implemented the treatment of non-collinear magnetism into the Juelich version of the full-potential Korringa-Kohn-Rostoker Green Function (KKR-GF) method. Firstly, the method was applied to 3d transition-metal clusters on different ferromagnetic surfaces. Different types of magnetic clusters where selected. In order to investigate magnetic frustration due to competing interactions within the ad-cluster we considered a (001) oriented surface of fcc metals, a topology which usually does not lead to non-collinear magnetism. We tuned the strength of the magnetic coupling between the ad-clusters and the ferromagnetic surface by varying the substrate from the case of Ni(001) with a rather weak hybridization of the Ni d-states with the adatom d-states to the case of Fe{sub 3ML}/Cu(001) with a much stronger hybridization due to the larger extend of the Fe wavefunctions. On Ni(001), the interaction between the Cr- as well as the Mn-dimer adatoms is of antiferromagnetic nature, which is in competition with the interaction with the substrate atoms. After performing total energy calculations we find that for Cr-dimer the ground state is collinear whereas the Mn-dimer prefers the non-collinear configuration as ground state. Bigger clusters are found to be magnetically collinear. These calculations were extended to 3d multimers on Fe{sub 3ML}/Cu(001). All neighboring Cr(Mn) moments in the compact tetramer are antiferromagnetically aligned in-plane, with the directions slightly tilted towards (outwards from) the substrate to gain some exchange interaction energy. The second type of frustration was investigated employing a Ni(111) surface, a surface with a triangular lattice of atoms, were

  20. The assessment of metal surface cleanliness by XPS

    CERN Document Server

    Scheuerlein, C

    2006-01-01

    The most commonly used quantity to characterize surface cleanliness through X-ray photoemission spectroscopy (XPS) measurements is the so-called relative atomic surface concentration of carbon (at.% C). We have investigated the relationship between at.% C values and the C 1s peak area on Cu and we find a nearly linear behaviour in the range 15–80 at.% C. Correction factors for the measured at.% C values that enable a comparison of the cleanliness level of different materials, notably Cu, Al and stainless steel, have been determined experimentally. The influence of the storage time and method on the degree of re-contamination of initially clean Cu has been examined. The carbon contamination on clean metallic Cu increases abruptly to some 20 at.% C upon air exposure and continues to increase with storage time in air. Storage in polymer bags can lead to up to 70 at.% C after 1 month, whereas storage in aluminium foil can preserve an acceptable surface cleanliness for a similar storage time.

  1. The surface phase diagram of Li/Cu(001) explored by helium atom scattering

    Energy Technology Data Exchange (ETDEWEB)

    Huang Congcong; MacLaren, D A; Bacon, R T; Allison, W, E-mail: congcong@slac.stanford.edu [Cavendish Laboratory, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom)

    2011-09-07

    We use helium atom scattering to investigate the structures formed by Li adsorption onto Cu(001) in the 0-2 ML regime. Submonolayer growth at 180 K proceeds through a sequence of ordered overlayers, including a c(2 x 2) structure at 0.5 ML and a series of 'ladder' superlattices around 0.6 ML. Beyond 1 ML, incommensurate, three-dimensional Li islands develop. A quantum close-coupled scattering analysis is performed to study the empirical He-surface potential of the structurally heterogeneous ladder structures. Good agreement with the measured distribution of diffracted intensity is obtained by describing the He-ladder interaction potential as the summation of only six one-dimensional Fourier components. The fitted potential indicates a remarkably flat surface that is punctuated by substantial, striped protrusions in the electron density. The result is consistent with the formation of one-dimensional Li wires, indicating an inhomogeneous metallization process.

  2. Fabrication of Robust and Antifouling Superhydrophobic Surfaces via Surface-Initiated Atom Transfer Radical Polymerization.

    Science.gov (United States)

    Xue, Chao-Hua; Guo, Xiao-Jing; Ma, Jian-Zhong; Jia, Shun-Tian

    2015-04-22

    Superhydrophobic surfaces were fabricated via surface-initiated atom transfer radical polymerization of fluorinated methacrylates on poly(ethylene terephthalate) (PET) fabrics. The hydrophobicity of the PET fabric was systematically tunable by controlling the polymerization time. The obtained superhydrophobic fabrics showed excellent chemical robustness even after exposure to different chemicals, such as acid, base, salt, acetone, and toluene. Importantly, the fabrics maintained superhydrophobicity after 2500 abrasion cycles, 100 laundering cycles, and long time exposure to UV irradiation. Also, the surface of the superhydrophobic fabrics showed excellent antifouling properties.

  3. Modeling adsorption and reactions of organic molecules at metal surfaces.

    Science.gov (United States)

    Liu, Wei; Tkatchenko, Alexandre; Scheffler, Matthias

    2014-11-18

    CONSPECTUS: The understanding of adsorption and reactions of (large) organic molecules at metal surfaces plays an increasingly important role in modern surface science and technology. Such hybrid inorganic/organic systems (HIOS) are relevant for many applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. Obviously, the predictive modeling and understanding of the structure and stability of such hybrid systems is an essential prerequisite for tuning their electronic properties and functions. At present, density-functional theory (DFT) is the most promising approach to study the structure, stability, and electronic properties of complex systems, because it can be applied to both molecules and solids comprising thousands of atoms. However, state-of-the-art approximations to DFT do not provide a consistent and reliable description for HIOS, which is largely due to two issues: (i) the self-interaction of the electrons with themselves arising from the Hartree term of the total energy that is not fully compensated in approximate exchange-correlation functionals, and (ii) the lack of long-range part of the ubiquitous van der Waals (vdW) interactions. The self-interaction errors sometimes lead to incorrect description of charge transfer and electronic level alignment in HIOS, although for molecules adsorbed on metals these effects will often cancel out in total energy differences. Regarding vdW interactions, several promising vdW-inclusive DFT-based methods have been recently demonstrated to yield remarkable accuracy for intermolecular interactions in the gas phase. However, the majority of these approaches neglect the nonlocal collective electron response in the vdW energy tail, an effect that is particularly strong in condensed phases and at interfaces between different materials. Here we show that the recently developed DFT+vdW(surf) method that accurately accounts for the collective electronic

  4. Multifunctionality of organometallic quinonoid metal complexes: surface chemistry, coordination polymers, and catalysts.

    Science.gov (United States)

    Kim, Sang Bok; Pike, Robert D; Sweigart, Dwight A

    2013-11-19

    Quinonoid metal complexes have potential applications in surface chemistry, coordination polymers, and catalysts. Although quinonoid manganese tricarbonyl complexes have been used as secondary building units (SBUs) in the formation of novel metal-organometallic coordination networks and polymers, the potentially wider applications of these versatile linkers have not yet been recognized. In this Account, we focus on these diverse new applications of quinonoid metal complexes, and report on the variety of quinonoid metal complexes that we have synthesized. Through the use of [(η(6)-hydroquinone)Mn(CO)3](+), we are able to modify the surface of Fe3O4 and FePt nanoparticles (NPs). This process occurs either by the replacement of oleylamine with neutral [(η(5)-semiquinone)Mn(CO)3] at the NP surface, or by the binding of anionic [(η(4)-quinone)Mn(CO)3](-) upon further deprotonation of [(η(5)-semiquinone)Mn(CO)3] at the NP surface. We have demonstrated chemistry at the intersection of surface-modified NPs and coordination polymers through the growth of organometallic coordination polymers onto the surface modified Fe3O4 NPs. The resulting magnetic NP/organometallic coordination polymer hybrid material exhibited both the unique superparamagnetic behavior associated with Fe3O4 NPs and the paramagnetism attributable to the metal nodes, depending upon the magnetic range examined. By the use of functionalized [(η(5)-semiquinone)Mn(CO)3] complexes, we attained the formation of an organometallic monolayer on the surface of highly ordered pyrolitic graphite (HOPG). The resulting organometallic monolayer was not simply a random array of manganese atoms on the surface, but rather consisted of an alternating "up and down" spatial arrangement of Mn atoms extending from the HOPG surface due to hydrogen bonding of the quinonoid complexes. We also showed that the topology of metal atoms on the surface could be controlled through the use of quinonoid metal complexes. A quinonoid

  5. Distinct atomic structures of the Ni-Nb metallic glasses formed by ion beam mixing

    International Nuclear Information System (INIS)

    Tai, K. P.; Wang, L. T.; Liu, B. X.

    2007-01-01

    Four Ni-Nb metallic glasses are obtained by ion beam mixing and their compositions are measured to be Ni 77 Nb 23 , Ni 55 Nb 45 , Ni 31 Nb 69 , and Ni 15 Nb 85 , respectively, suggesting that a composition range of 23-85 at. % of Nb is favored for metallic glass formation in the Ni-Nb system. Interestingly, diffraction analyses show that the structure of the Nb-based Ni 31 Nb 69 metallic glass is distinctly different from the structure of the Nb-based Ni 15 Nb 85 metallic glass, as the respective amorphous halos are located at 2θ≅38 and 39 deg. To explore an atomic scale description of the Ni-Nb metallic glasses, an n-body Ni-Nb potential is first constructed with an aid of the ab initio calculations and then applied to perform the molecular dynamics simulation. Simulation results determine not only the intrinsic glass forming range of the Ni-Nb system to be within 20-85 at. % of Nb, but also the exact atomic positions in the Ni-Nb metallic glasses. Through a statistical analysis of the determined atomic positions, a new dominant local packing unit is found in the Ni 15 Nb 85 metallic glass, i.e., an icositetrahedron with a coordination number to be around 14, while in Ni 31 Nb 69 metallic glasses, the dominant local packing unit is an icosahedron with a coordination number to be around 12, which has been reported for the other metallic glasses. In fact, with increasing the irradiation dose, the Ni 31 Nb 69 metallic glasses are formed through an intermediate state of face-centered-cubic-solid solution, whereas the Ni 15 Nb 85 metallic glass is through an intermediate state of body-centered-cubic-solid solution, suggesting that the structures of the constituent metals play an important role in governing the structural characteristics of the resultant metallic glasses

  6. Off-shell effect in Rydberg-atom--alkali-metal-atom scattering

    International Nuclear Information System (INIS)

    Khrebtukov, D.B.; Fabrikant, I.I.

    1995-01-01

    We study the Rydberg-atom--ground-state-atom collisions within the framework of the quasi-free-electron model. We show that the general formulation of the problem based on the three-body Faddeev equations requires the off-shell extension of the two-body amplitude for electron-atom scattering. The two-body off-shell amplitudes for electron scattering by Rb and Cs atoms are calculated using the pseudopotential approach. The cross section for collisional quenching and broadening of Rydberg states due to perturbations by Rb and Cs atoms are calculated, and the results are compared with experimental data. The off-shell extension of the scattering amplitude usually improves agreement with the experiment. However, both on-shell and off-shell results fail in the region of low principal quantum numbers, where the multiscattering effects become important. Our calculations and their comparison with the experiments confirm that the Cs - ( 3 P) state is a resonance rather than a bound state

  7. Reversible mechano-electrochemical writing of metallic nanostructures with the tip of an atomic force microscope

    Directory of Open Access Journals (Sweden)

    Christian Obermair

    2012-12-01

    Full Text Available We recently introduced a method that allows the controlled deposition of nanoscale metallic patterns at defined locations using the tip of an atomic force microscope (AFM as a “mechano-electrochemical pen”, locally activating a passivated substrate surface for site-selective electrochemical deposition. Here, we demonstrate the reversibility of this process and study the long-term stability of the resulting metallic structures. The remarkable stability for more than 1.5 years under ambient air without any observable changes can be attributed to self-passivation. After AFM-activated electrochemical deposition of copper nanostructures on a polycrystalline gold film and subsequent AFM imaging, the copper nanostructures could be dissolved by reversing the electrochemical potential. Subsequent AFM-tip-activated deposition of different copper nanostructures at the same location where the previous structures were deleted, shows that there is no observable memory effect, i.e., no effect of the previous writing process on the subsequent writing process. Thus, the four processes required for reversible information storage, “write”, “read”, “delete” and “re-write”, were successfully demonstrated on the nanometer scale.

  8. Bulk and surface controlled diffusion of fission gas atoms

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Anders D. [Los Alamos National Laboratory

    2012-08-09

    in UO{sub 2{+-}x}, which compare favorably to available experiments. This is an extension of previous work [13]. In particular, it applies improved chemistry models for the UO{sub 2{+-}x} nonstoichiometry and its impact on the fission gas activation energies. The derivation of these models follows the approach that used in our recent study of uranium vacancy diffusion in UO{sub 2} [14]. Also, based on the calculated DFT data we analyze vacancy enhanced diffusion mechanisms in the intermediate temperature regime. In addition to vacancy enhanced diffusion we investigate species transport on the (111) UO{sub 2} surface. This is motivated by the formation of small voids partially filled with fission gas atoms (bubbles) in UO{sub 2} under irradiation, for which surface diffusion could be the rate-limiting transport step. Diffusion of such bubbles constitutes an alternative mechanism for mass transport in these materials.

  9. Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles.

    Science.gov (United States)

    Liu, Lichen; Corma, Avelino

    2018-04-16

    Metal species with different size (single atoms, nanoclusters, and nanoparticles) show different catalytic behavior for various heterogeneous catalytic reactions. It has been shown in the literature that many factors including the particle size, shape, chemical composition, metal-support interaction, and metal-reactant/solvent interaction can have significant influences on the catalytic properties of metal catalysts. The recent developments of well-controlled synthesis methodologies and advanced characterization tools allow one to correlate the relationships at the molecular level. In this Review, the electronic and geometric structures of single atoms, nanoclusters, and nanoparticles will be discussed. Furthermore, we will summarize the catalytic applications of single atoms, nanoclusters, and nanoparticles for different types of reactions, including CO oxidation, selective oxidation, selective hydrogenation, organic reactions, electrocatalytic, and photocatalytic reactions. We will compare the results obtained from different systems and try to give a picture on how different types of metal species work in different reactions and give perspectives on the future directions toward better understanding of the catalytic behavior of different metal entities (single atoms, nanoclusters, and nanoparticles) in a unifying manner.

  10. Dependence of metal-enhanced fluorescence on surface roughness

    Science.gov (United States)

    François, Alexandre; Sciacca, Beniamino; Zuber, Agnieszka; Klantsataya, Elizaveta; Monro, Tanya M.

    2014-03-01

    Metal Enhanced Fluorescence (MEF) takes advantage of the coupling between surface plasmons, in either a metallic thin film or metallic nanoparticles, and fluorophores located in proximity of the metal, yielding an increase of the fluorophore emission. While MEF has been widely studied on metallic nanoparticles with the emphasis on creating brighter fluorescent labels, planar surfaces have not benefitted from the same attention. Here we investigate the influence of the surface roughness of a thin metallic film on the fluorescence enhancement. 50nm thick silver films were deposited on glass slides using either thermal evaporation with different evaporation currents or an electroless plating method based on the Tollens reaction to vary the surface roughness. Multiple layers of positively and negatively charged polyelectrolytes were deposited on top of the metallic coating to map out the enhancement factor as function of the gap between the metallic coating and fluorophore molecules covalently bound to the last polyelectrolyte layer. We show that fluorescence is enhanced by the presence of the metallic film, and in particular that the enhancement increases by a factor 3 to 40 for roughness ranging from 3 nm to 8 nm. Although these enhancement factors are modest compared to the enhancement produced by complex metallic nanoparticles or nano-patterned metallic thin films, the thin films used here are capable of supporting a plasmonic wave and offer the possibility of combining different techniques, such as surface plasmon resonance (with its higher refractive index sensitivity compared to localized plasmons) and MEF within a single device.

  11. Effect of CO on surface oxidation of uranium metal

    International Nuclear Information System (INIS)

    Wang, X.; Fu, Y.; Xie, R.

    1997-01-01

    The surface reactions of uranium metal with carbon monoxide at 25 and 200 deg C have been studied by X-ray photoelectron spectroscopy (XPS);respectively. Adsorption of carbon monoxide on the surface layer of uranium metal leads to partial reduction of surface oxide and results in U4f photoelectron peak shifting to the lower binding energy. The content of oxygen in the surface oxide is decreased and O1s/O4f ratio decreases with increasing the exposure of carbon monoxide. The investigation indicates the surface layer of uranium metal has resistance to further oxidation in the atmosphere of carbon monoxide. (author)

  12. Dynamics of gas-surface interactions atomic-level understanding of scattering processes at surfaces

    CERN Document Server

    Díez Muniño, Ricardo

    2013-01-01

    This book gives a representative survey of the state of the art of research on gas-surface interactions. It provides an overview of the current understanding of gas surface dynamics and, in particular, of the reactive and non-reactive processes of atoms and small molecules at surfaces. Leading scientists in the field, both from the theoretical and the experimental sides, write in this book about their most recent advances. Surface science grew as an interdisciplinary research area over the last decades, mostly because of new experimental technologies (ultra-high vacuum, for instance), as well as because of a novel paradigm, the ‘surface science’ approach. The book describes the second transformation which is now taking place pushed by the availability of powerful quantum-mechanical theoretical methods implemented numerically. In the book, experiment and theory progress hand in hand with an unprecedented degree of accuracy and control. The book presents how modern surface science targets the atomic-level u...

  13. Metal-in-metal localized surface plasmon resonance

    International Nuclear Information System (INIS)

    Smith, G B; Earp, A A

    2010-01-01

    Anomalous strong resonances in silver and gold nanoporous thin films which conduct are found to arise from isolated metal nano-islands separated from the surrounding percolating metal network by a thin loop of insulator. This observed resonant optical response is modelled. The observed peak position is in agreement with the observed average dimensions of the silver core and insulator shell. As the insulating ring thickness shrinks, the resonance moves to longer wavelengths and strengthens. This structure is the Babinet's principle counterpart of dielectric core-metal shell nanoparticles embedded in dielectric. Like for the latter, tuning of resonant absorption is possible, but here the matrix reflects rather than transmits, and tuning to longer wavelengths is more practical. A new class of metal mirror occurring as a single thin layer is identified using the same resonances in dense metal mirrors. Narrow band deep localized dips in reflectance result.

  14. Heavy metals in surface sediments of the Jialu River, China: Their relations to environmental factors

    International Nuclear Information System (INIS)

    Fu, Jie; Zhao, Changpo; Luo, Yupeng; Liu, Chunsheng; Kyzas, George Z.; Luo, Yin; Zhao, Dongye; An, Shuqing; Zhu, Hailiang

    2014-01-01

    Highlights: • Zhengzhou City had major effect on the pollution of the Jialu River. • TN, OP, TP and COD Mn in water drove heavy metals to deposit in sediments. • B-IBI was sensitive to the adverse effect of heavy metals in sediments. - Abstract: This work investigated heavy metal pollution in surface sediments of the Jialu River, China. Sediment samples were collected at 19 sites along the river in connection with field surveys and the total concentrations were determined using atomic fluorescence spectrometer and inductively coupled plasma optical emission spectrometer. Sediment samples with higher metal concentrations were collected from the upper reach of the river, while sediments in the middle and lower reaches had relatively lower metal concentrations. Multivariate techniques including Pearson correlation, hierarchical cluster and principal components analysis were used to evaluate the metal sources. The ecological risk associated with the heavy metals in sediments was rated as moderate based on the assessments using methods of consensus-based Sediment Quality Guidelines, Potential Ecological Risk Index and Geo-accumulation Index. The relations between heavy metals and various environmental factors (i.e., chemical properties of sediments, water quality indices and aquatic organism indices) were also studied. Nitrate nitrogen, total nitrogen, and total polycyclic aromatic hydrocarbons concentrations in sediments showed a co-release behavior with heavy metals. Ammonia nitrogen, total nitrogen, orthophosphate, total phosphate and permanganate index in water were found to be related to metal sedimentation. Heavy metals in sediments posed a potential impact on the benthos community

  15. Electronic properties of semiconductor surfaces and metal/semiconductor interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Tallarida, M.

    2005-05-15

    This thesis reports investigations of the electronic properties of a semiconductor surface (silicon carbide), a reactive metal/semiconductor interface (manganese/silicon) and a non-reactive metal/semiconductor interface (aluminum-magnesium alloy/silicon). The (2 x 1) reconstruction of the 6H-SiC(0001) surface has been obtained by cleaving the sample along the (0001) direction. This reconstruction has not been observed up to now for this compound, and has been compared with those of similar elemental semiconductors of the fourth group of the periodic table. This comparison has been carried out by making use of photoemission spectroscopy, analyzing the core level shifts of both Si 2p and C 1s core levels in terms of charge transfer between atoms of both elements and in different chemical environments. From this comparison, a difference between the reconstruction on the Si-terminated and the C-terminated surface was established, due to the ionic nature of the Si-C bond. The growth of manganese films on Si(111) in the 1-5 ML thickness range has been studied by means of LEED, STM and photoemission spectroscopy. By the complementary use of these surface science techniques, two different phases have been observed for two thickness regimes (<1 ML and >1 ML), which exhibit a different electronic character. The two reconstructions, the (1 x 1)-phase and the ({radical}3 x {radical}3)R30 -phase, are due to silicide formation, as observed in core level spectroscopy. The growth proceeds via island formation in the monolayer regime, while the thicker films show flat layers interrupted by deep holes. On the basis of STM investigations, this growth mode has been attributed to strain due to lattice mismatch between the substrate and the silicide. Co-deposition of Al and Mg onto a Si(111) substrate at low temperature (100K) resulted in the formation of thin alloy films. By varying the relative content of both elements, the thin films exhibited different electronic properties

  16. Cesium ion bombardment of metal surfaces

    International Nuclear Information System (INIS)

    Tompa, G.S.

    1986-01-01

    The steady state cesium coverage due to cesium ion bombardment of molybdenum and tungsten was studied for the incident energy range below 500 eV. When a sample is exposed to a positive ion beam, the work function decreases until steady state is reached with a total dose of less than ≅10 16 ions/cm 2 , for both tungsten and molybdenum. A steady state minimum work function surface is produced at an incident energy of ≅100 eV for molybdenum and at an incident energy of ≅45 eV for tungsten. Increasing the incident energy results in an increase in the work function corresponding to a decrease in the surface coverage of cesium. At incident energies less than that giving the minimum work function, the work function approaches that of cesium metal. At a given bombarding energy the cesium coverage of tungsten is uniformly less than that of molybdenum. Effects of hydrogen gas coadsorption were also examined. Hydrogen coadsorption does not have a large effect on the steady state work functions. The largest shifts in the work function due to the coadsorption of hydrogen occur on the samples when there is no cesium present. A theory describing the steady-state coverage was developed is used to make predictions for other materials. A simple sticking and sputtering relationship, not including implantation, cannot account for the steady state coverage. At low concentrations, cesium coverage of a target is proportional to the ratio of (1 - β)/γ where β is the reflection coefficient and γ is the sputter yield. High coverages are produced on molybdenum due to implantation and low backscattering, because molybdenum is lighter than cesium. For tungsten the high backscattering and low implantation result in low coverages

  17. On the atomic structure of Zr60Cu20Fe20 metallic glass

    Science.gov (United States)

    Kaban, I.; Jóvári, P.; Stoica, M.; Mattern, N.; Eckert, J.; Hoyer, W.; Beuneu, B.

    2010-10-01

    The structure of Zr60Cu20Fe20 metallic glass has been studied with high-energy x-ray diffraction, neutron diffraction and extended x-ray absorption spectroscopy and modelled with the reverse Monte Carlo simulation technique. It is found that Cu and Fe atoms prefer Zr as a nearest neighbour. The mean interatomic distance between Cu/Fe and Zr atoms in the glass is remarkably shorter than the sum of the respective atomic radii. The coordination numbers for Cu/Fe-Cu/Fe pairs are very close to each other, suggesting a regular distribution of Cu and Fe atoms in the Zr60Cu20Fe20 metallic glass.

  18. First-principles study of the alkali earth metal atoms adsorption on graphene

    Science.gov (United States)

    Sun, Minglei; Tang, Wencheng; Ren, Qingqiang; Wang, Sake; JinYu; Du, Yanhui; Zhang, Yajun

    2015-11-01

    Geometries, electronic structures, and magnetic properties for alkali earth metal atoms absorbed graphene have been studied by first-principle calculations. For Be and Mg atoms, the interactions between the adatom and graphene are weak van der Waals interactions. In comparison, Ca, Sr and Ba atoms adsorption on graphene exhibits strong ionic bonding with graphene. We found that these atoms bond to graphene at the hollow site with a significant binding energy and large electron transfer. It is intriguing that these adatoms may induce important changes in both the electronic and magnetic properties of graphene. Semimetal graphene becomes metallic and magnetic due to n-type doping. Detailed analysis shows that the s orbitals of these adatoms should be responsible for the arising of the magnetic moment. We believe that our results are suitable for experimental exploration and useful for graphene-based nanoelectronic and data storage.

  19. Single Pt Atoms Confined into a Metal-Organic Framework for Efficient Photocatalysis.

    Science.gov (United States)

    Fang, Xinzuo; Shang, Qichao; Wang, Yu; Jiao, Long; Yao, Tao; Li, Yafei; Zhang, Qun; Luo, Yi; Jiang, Hai-Long

    2018-02-01

    It is highly desirable yet remains challenging to improve the dispersion and usage of noble metal cocatalysts, beneficial to charge transfer in photocatalysis. Herein, for the first time, single Pt atoms are successfully confined into a metal-organic framework (MOF), in which electrons transfer from the MOF photosensitizer to the Pt acceptor for hydrogen production by water splitting under visible-light irradiation. Remarkably, the single Pt atoms exhibit a superb activity, giving a turnover frequency of 35 h -1 , ≈30 times that of Pt nanoparticles stabilized by the same MOF. Ultrafast transient absorption spectroscopy further unveils that the single Pt atoms confined into the MOF provide highly efficient electron transfer channels and density functional theory calculations indicate that the introduction of single Pt atoms into the MOF improves the hydrogen binding energy, thus greatly boosting the photocatalytic H 2 production activity. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. He atom-surface scattering: Surface dynamics of insulators, overlayers and crystal growth

    International Nuclear Information System (INIS)

    1992-01-01

    Investigations in this laboratory have focused on the surface structure and dynamics of ionic insulators and on epitaxial growth onto alkali halide crystals. In the later the homoepitaxial growth of NaCl/NaCl(001) and the heteroepitaxial growth of KBr/NaCl(001), NaCl/KBr(001) and KBr/RbCl(001) have been studied by monitoring the specular He scattering as a function of the coverage and by measuring the angular and energy distributions of the scattered He atoms. These data provide information on the surface structure, defect densities, island sizes and surface strain during the layer-by-layer growth. The temperature dependence of these measurements also provides information on the mobilities of the admolecules. He atom scattering is unique among surface probes because the low-energy, inert atoms are sensitive only to the electronic structure of the topmost surface layer and are equally applicable to all crystalline materials. It is proposed for the next year to exploit further the variety of combinations possible with the alkali halides in order to carry out a definitive study of epitaxial growth in the ionic insulators. The work completed so far, including measurements of the Bragg diffraction and surface dispersion at various stages of growth, appears to be exceptionally rich in detail, which is particularly promising for theoretical modeling. In addition, because epitaxial growth conditions over a wide range of lattice mismatches is possible with these materials, size effects in growth processes can be explored in great depth. Further, as some of the alkali halides have the CsCl structure instead of the NaCl structure, we can investigate the effects of the heteroepitaxy with materials having different lattice preferences. Finally, by using co-deposition of different alkali halides, one can investigate the formation and stability of alloys and even alkali halide superlattices

  1. Dynamic interactions of Leidenfrost droplets on liquid metal surface

    Science.gov (United States)

    Ding, Yujie; Liu, Jing

    2016-09-01

    Leidenfrost dynamic interaction effects of the isopentane droplets on the surface of heated liquid metal were disclosed. Unlike conventional rigid metal, such conductive and deformable liquid metal surface enables the levitating droplets to demonstrate rather abundant and complex dynamics. The Leidenfrost droplets at different diameters present diverse morphologies and behaviors like rotation and oscillation. Depending on the distance between the evaporating droplets, they attract and repulse each other through the curved surfaces beneath them and their vapor flows. With high boiling point up to 2000 °C, liquid metal offers a unique platform for testing the evaporating properties of a wide variety of liquid even solid.

  2. Backscattering of light ions from metal surfaces

    International Nuclear Information System (INIS)

    Verbeek, H.

    1975-07-01

    When a metal target is bombarded with light ions some are implanted and some are reflected from the surface or backscattered from deeper layers. This results in an energy distribution of the backscattered particles which reaches from zero to almost the primary energy. The number of the backscattered particles and their energy, angular, and charge distributions depends largely on the energy and the ion target combination. For high energies (i.e., greater than50 keV for protons) particles are backscattered in a single collision governed by the Rutherford cross section. Protons and He-ions with energies of 100 keV to several MeV are widely used for thin film analysis. For lower energies multiple collisions and the screening of the Coulomb potential have to be taken into account, which makes the theoretical treatment more difficult. This energy region is, however, of special interest in the field of nuclear fusion research. Some recent results for energies below 20 keV are discussed in some detail. (auth)

  3. The effect of surface structure on Ag atom adsorption over CuO(111) surfaces: A first principles study

    Science.gov (United States)

    Hu, Riming; Zhou, Xiaolong; Yu, Jie

    2017-12-01

    The interactions of Ag atom with different types of CuO(111) surface, including the perfect, oxygen-vacancy and precovered oxygen surfaces, have been systematically investigated using density functional theory (DFT) calculations to examine the effect of surface structures on Ag atom adsorption. The calculated results indicate that the Cu1-Cu1 bridge site and the oxygen-vacancy site are the active centres for atomic Ag adsorption on the perfect surface and the oxygen-vacancy surface respectively, while atomic Ag preferentially adsorbs at the Op site on the precovered oxygen surface. The activity of the CuO(111) surface for atomic Ag adsorption can be improved both on the perfect and oxygen-vacancy surfaces, while the activity of the CuO(111) surface for atomic Ag adsorption will be suppressed on precovered oxygen surfaces. Furthermore, the adsorption of NO on different CuO(111) surfaces with Ag adsorption was investigated, and the calculation results show that the adsorption of NO on an Ag-loaded CuO(111) surface is greater than that on the pure CuO(111) surface.

  4. Self-Assembly of Silver Metal Clusters of Small Atomicity on Cyclic Peptide Nanotubes.

    Science.gov (United States)

    Cuerva, Miguel; García-Fandiño, Rebeca; Vázquez-Vázquez, Carlos; López-Quintela, M Arturo; Montenegro, Javier; Granja, Juan R

    2015-11-24

    Subnanometric noble metal clusters, composed by only a few atoms, behave like molecular entities and display magnetic, luminescent and catalytic activities. However, noncovalent interactions of molecular metal clusters, lacking of any ligand or surfactant, have not been seen at work. Theoretically attractive and experimentally discernible, van der Waals forces and noncovalent interactions at the metal/organic interfaces will be crucial to understand and develop the next generation of hybrid nanomaterials. Here, we present experimental and theoretical evidence of noncovalent interactions between subnanometric metal (0) silver clusters and aromatic rings and their application in the preparation of 1D self-assembled hybrid architectures with ditopic peptide nanotubes. Atomic force microscopy, fluorescence experiments, circular dichroism and computational simulations verified the occurrence of these interactions in the clean and mild formation of a novel peptide nanotube and metal cluster hybrid material. The findings reported here confirmed the sensitivity of silver metal clusters of small atomicity toward noncovalent interactions, a concept that could find multiple applications in nanotechnology. We conclude that induced supramolecular forces are optimal candidates for the precise spatial positioning and properties modulation of molecular metal clusters. The reported results herein outline and generalize the possibilities that noncovalent interactions will have in this emerging field.

  5. An alternative treatment of occlusal wear: Cast metal occlusal surface

    OpenAIRE

    Sandeep Kumar; Aman Arora; Reena Yadav

    2012-01-01

    Acrylic resin denture teeth often exhibit rapid occlusal wear, which may lead to decrease in the chewing efficiency, loss of vertical dimension of occlusion, denture instability, temporomandibular joint disturbances, etc. There are various treatment options available like, use of highly cross linked acrylic teeth, amalgam or metal inserts on occlusal surface, use of composite, gold or metal occlusal surface, etc. Several articles have described methods to construct gold and metal occlusal sur...

  6. SURFACE SITES AND MOBILITIES OF IN ATOMS ON A STEPPED CU(100) SURFACE STUDIED AT LOW COVERAGE

    NARCIS (Netherlands)

    BREEMAN, M; DORENBOS, G; BOERMA, DO

    The various surface sites of In atoms deposited to a coverage of 0.013 monolayer (ML) onto a stepped Cu(100) surface were determined with low-energy ion scattering (LEIS) as a function of deposition temperature. From the fractions of In atoms occupying different sites, observed in the temperature

  7. Dynamic decoupling and local atomic order of a model multicomponent metallic glass-former.

    Science.gov (United States)

    Kim, Jeongmin; Sung, Bong June

    2015-06-17

    The dynamics of multicomponent metallic alloys is spatially heterogeneous near glass transition. The diffusion coefficient of one component of the metallic alloys may also decouple from those of other components, i.e., the diffusion coefficient of each component depends differently on the viscosity of metallic alloys. In this work we investigate the dynamic heterogeneity and decoupling of a model system for multicomponent Pd43Cu27Ni10P20 melts by using a hard sphere model that considers the size disparity of alloys but does not take chemical effects into account. We also study how such dynamic behaviors would relate to the local atomic structure of metallic alloys. We find, from molecular dynamics simulations, that the smallest component P of multicomponent Pd43Cu27Ni10P20 melts becomes dynamically heterogeneous at a translational relaxation time scale and that the largest major component Pd forms a slow subsystem, which has been considered mainly responsible for the stabilization of amorphous state of alloys. The heterogeneous dynamics of P atoms accounts for the breakdown of Stokes-Einstein relation and also leads to the dynamic decoupling of P and Pd atoms. The dynamically heterogeneous P atoms decrease the lifetime of the local short-range atomic orders of both icosahedral and close-packed structures by orders of magnitude.

  8. Long-range interactions between excited helium and alkali-metal atoms

    KAUST Repository

    Zhang, J.-Y.

    2012-12-03

    The dispersion coefficients for the long-range interaction of the first four excited states of He, i.e., He(2 1,3S) and He(2 1,3P), with the low-lying states of the alkali-metal atoms Li, Na, K, and Rb are calculated by summing over the reduced matrix elements of the multipole transition operators. For the interaction between He and Li the uncertainty of the calculations is 0.1–0.5%. For interactions with other alkali-metal atoms the uncertainty is 1–3% in the coefficient C5, 1–5% in the coefficient C6, and 1–10% in the coefficients C8 and C10. The dispersion coefficients Cn for the interaction of He(2 1,3S) and He(2 1,3P) with the ground-state alkali-metal atoms and for the interaction of He(2 1,3S) with the alkali-metal atoms in their first 2P states are presented in this Brief Report. The coefficients for other pairs of atomic states are listed in the Supplemental Material.

  9. Selective detection of polarisation components of a coherent population trapping signal in hot alkali metal atoms

    Science.gov (United States)

    Barantsev, K. A.; Popov, E. N.; Litvinov, A. N.

    2017-09-01

    A mathematical model of the interaction of bichromatic laser radiation with alkali metal atoms in an optically dense gas cell at above room temperature is constructed. Within the framework of the model, complete hyperfine and Zeeman structures of alkali metal atom levels are considered, which allows the propagation of radiation polarisation along the cell and the effect of a constant magnetic field to be correctly taken into account. It is found that the selective detection of polarisation radiation components carries additional information in comparison with a signal of total intensity.

  10. Systems and methods for producing metal clusters; functionalized surfaces; and droplets including solvated metal ions

    Science.gov (United States)

    Cooks, Robert Graham; Li, Anyin; Luo, Qingjie

    2017-08-01

    The invention generally relates to systems and methods for producing metal clusters; functionalized surfaces; and droplets including solvated metal ions. In certain aspects, the invention provides methods that involve providing a metal and a solvent. The methods additionally involve applying voltage to the solvated metal to thereby produce solvent droplets including ions of the metal containing compound, and directing the solvent droplets including the metal ions to a target. In certain embodiments, once at the target, the metal ions can react directly or catalyze reactions.

  11. Adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface

    KAUST Repository

    Yadav, Manoj Kumar

    2016-06-16

    The adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO(100) surface has been studied employing density functional theory. It is found that all these transition metals (TM) on MgO(100) surface are capable of adsorbing dinitrogen (N2), however there is no dissociative adsorption of N2 on single transition metal dopant. When two TM atoms are doped on MgO(100) surface, dissociative adsorption of dinitrogen occurs in all the three cases. Whether the dissociation is spontaneous or is it associated with activation barrier depends on the orientation of N2 molecule approaching the dopant site.

  12. Computational Study on M1/POM Single-Atom Catalysts (M = Cu, Zn, Ag, and Au; POM = [PW12O40]3-): Metal-Support Interactions and Catalytic Cycle for Alkene Epoxidation.

    Science.gov (United States)

    Liu, Chun-Guang; Jiang, Meng-Xu; Su, Zhong-Min

    2017-09-05

    Geometrical structures, metal-support interactions, and infrared (IR) spectroscopy of a series of M 1 /POM (M = Cu, Zn, Ag, and Au; POM = [PW 12 O 40 ] 3- ) single-atom catalysts (SACs), and catalytic cycle for alkene epoxidation catalyzed by M 1 /POM SACs were studied using density functional theory (DFT) calculations. The calculations demonstrate that the most probable anchoring sties for the isolated single atoms studied here in the M 1 /POM SACs are the fourfold hollow sites on the surface of POM support. The bonding interaction between single metal atom and surface of POM support comes from the molecular orbitals with a mixture of d atomic orbital of metal and 2p group orbital of surface oxygen atoms of POM cage. The calculated adsorption energy of isolated metal atoms in these M 1 /POM SACs indicates that the early transition metals (Cu and Zn) have high thermal stability. The DFT-derived IR spectra show that the four characteristic peaks of free Keggin-type POM structure split into six because of introduction of isolated metal atom. Compared with other metal atoms, the Zn 1 /POM SAC has the high reactivity for activity of dioxygen molecule, because the dioxygen moiety in Zn 1 /POM SAC displays O 2 - · radical feature with [POM 4- ·Zn 2+ O 2 - ·] 3- configuration. Finally, a catalytic cycle for ethylene epoxidation by O 2 catalyzed by Zn 1 /POM SAC was proposed based on our DFT calculations. Supported noble-metal SACs are among the most important catalysts currently. However, noble metals are expensive and of limited supply. Development of non-noble-metal SACs is of essential importance. Therefore, the reported Zn 1 /POM SAC would be very useful to guide the search for SACs into non-noble metals.

  13. Synthesis and Doping of Ligand-Protected Atomically-Precise Metal Nanoclusters

    KAUST Repository

    Aljuhani, Maha A.

    2016-05-01

    Rapidly expanding research in nanotechnology has led to exciting progress in a versatile array of applications from medical diagnostics to catalysis. This success resulted from the manipulation of the desired properties of nanomaterials by controlling their size, shape, and composition. Among the most thriving areas of research about nanoparticle is the synthesis and doping of the ligand-protected atomically-precise metal nanoclusters. In this thesis, we developed three different novel metal nanoclusters, such as doped Ag29 with five gold (Au) atoms leading to enhance its quantum yield with remarkable stability. We also developed half-doped (alloyed) cluster of Ni6 nanocluster with molybdenum (Mo). This enabled enhanced stability and better catalytic activity. The third metal nanocluster that we synthesized was Au28 nanocluster by using di-thiolate as the ligand stabilizer instead of mono-thiolate. The new metal clusters obtained have been characterized by spectroscopic, electrochemical and crystallographic methods.

  14. Small angle neutron and X-ray studies of carbon structures with metal atoms

    Science.gov (United States)

    Lebedev, V. T.; Szhogina, A. A.; Bairamukov, V. Yu

    2017-05-01

    Encapsulation of metal atoms inside carbon single-wall cages or within multi-layer cells has been realized using molecular precursors and high temperature processes transforming them into desirable structures. Endohedral fullerenols Fe@C60(OH)X with 3d-metal (iron) have been studied by SANS in aqueous solutions where they form stable globular clusters with radii R C ∼ 10-12 nm and aggregation numbers N C ∼ 104. This self-assembly is a crucial feature of paramagnetic fullerenols as perspective contrast agents for Magneto-Resonance Imaging in medicine. Cellular carbon-metal structures have been created by the pyrolysis of diphthalocyanines of lanthanides and actinides. It was established that these ultra porous matrices consist of globular cells of molecular precursor size (∼ 1 nm) which are aggregated into superstructures. This provides retain of metal atoms inside matrices which may serve for safety storage of spent fuel of nuclear power plants.

  15. Small angle neutron and X-ray studies of carbon structures with metal atoms

    International Nuclear Information System (INIS)

    Lebedev, V T; Szhogina, A A; Yu Bairamukov, V

    2017-01-01

    Encapsulation of metal atoms inside carbon single-wall cages or within multi-layer cells has been realized using molecular precursors and high temperature processes transforming them into desirable structures. Endohedral fullerenols Fe@C 60 (OH) X with 3d-metal (iron) have been studied by SANS in aqueous solutions where they form stable globular clusters with radii R C ∼ 10-12 nm and aggregation numbers N C ∼ 10 4 . This self-assembly is a crucial feature of paramagnetic fullerenols as perspective contrast agents for Magneto-Resonance Imaging in medicine. Cellular carbon-metal structures have been created by the pyrolysis of diphthalocyanines of lanthanides and actinides. It was established that these ultra porous matrices consist of globular cells of molecular precursor size (∼ 1 nm) which are aggregated into superstructures. This provides retain of metal atoms inside matrices which may serve for safety storage of spent fuel of nuclear power plants. (paper)

  16. Atomic polar tensors and acid-base properties of metal-oxide building blocks

    International Nuclear Information System (INIS)

    Ferris, K.F.

    1993-02-01

    The sensitivity of the atomic polar tensor to compositional substituents is reported for the alkali silicate series. Rotational invariants, effective atomic charge (GAPT) and charge normalized anisotropy and dipole (α n and γ n ) are used to characterize the charge distribution and chemical environment of the atomic sites. Comparison of α n and γ n with a series of known Bronsted and Lewis acids and bases suggests that these rotational invariants may act as indicators for metal-oxide site acidities. Basis set and electron correlation particularly affect the determined effective charge, but show minimal effect on α and γ quantities

  17. Room temperature deintercalation of alkali metal atoms from epitaxial graphene by formation of charge-transfer complexes

    Energy Technology Data Exchange (ETDEWEB)

    Shin, H.-C.; Ahn, S. J.; Kim, H. W.; Moon, Y.; Rai, K. B. [Department of Physics, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of); Woo, S. H. [College of Pharmacy, Chungnam National University, Daejeon 305–764 (Korea, Republic of); Ahn, J. R., E-mail: jrahn@skku.edu [Department of Physics, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of); SAINT, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of)

    2016-08-22

    Atom (or molecule) intercalations and deintercalations have been used to control the electronic properties of graphene. In general, finite energies above room temperature (RT) thermal energy are required for the intercalations and deintercalations. Here, we demonstrate that alkali metal atoms can be deintercalated from epitaxial graphene on a SiC substrate at RT, resulting in the reduction in density of states at the Fermi level. The change in density of states at the Fermi level at RT can be applied to a highly sensitive graphene sensor operating at RT. Na atoms, which were intercalated at a temperature of 80 °C, were deintercalated at a high temperature above 1000 °C when only a thermal treatment was used. In contrast to the thermal treatment, the intercalated Na atoms were deintercalated at RT when tetrafluorotetracyanoquinodimethane (F4-TCNQ) molecules were adsorbed on the surface. The RT deintercalation occurred via the formation of charge-transfer complexes between Na atoms and F4-TCNQ molecules.

  18. A slow atomic diffusion process in high-entropy glass-forming metallic melts

    Science.gov (United States)

    Chen, Changjiu; Wong, Kaikin; Krishnan, Rithin P.; Embs, Jan P.; Chathoth, Suresh M.

    2018-04-01

    Quasi-elastic neutron scattering has been used to study atomic relaxation processes in high-entropy glass-forming metallic melts with different glass-forming ability (GFA). The momentum transfer dependence of mean relaxation time shows a highly collective atomic transport process in the alloy melts with the highest and lowest GFA. However, a jump diffusion process is the long-range atomic transport process in the intermediate GFA alloy melt. Nevertheless, atomic mobility close to the melting temperature of these alloy melts is quite similar, and the temperature dependence of the diffusion coefficient exhibits a non-Arrhenius behavior. The atomic mobility in these high-entropy melts is much slower than that of the best glass-forming melts at their respective melting temperatures.

  19. Tuning the electronic and magnetic properties of borophene by 3d transition-metal atom adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Li, J.Y. [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); University of Science and Technology of China, Hefei, 230026 (China); Lv, H.Y. [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Lu, W.J., E-mail: wjlu@issp.ac.cn [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Shao, D.F. [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Xiao, R.C. [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); University of Science and Technology of China, Hefei, 230026 (China); Sun, Y.P. [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei, 230031 (China)

    2016-12-01

    Highlights: • Electronic and magnetic properties of borophene can be effectively tuned by the adsorption of 3d transition metal atoms. • The borophene tends to be ferromagnetic when Ti, V, Cr, Mn, and Fe atoms are adsorbed. • The origin of the ferromagnetism is analyzed based on the Stoner itinerant ferromagnetic model. - Abstract: The electronic and magnetic properties of borophene functionalized by 3d transition metal (TM) atom adsorption are investigated by using first-principles calculations. The results show that the 3d TM atoms can be adsorbed on borophene with high binding energies ranging between 5.9 and 8.3 eV. Interestingly, the originally nonmagnetic borophene tends to be ferromagnetic when Ti, V, Cr, Mn, and Fe atoms are adsorbed, and the magnetic moments are dominated by the TM atoms. The origin of the ferromagnetism is discussed based on the Stoner criterion. Our results indicate that the magnetic properties of borophene can be effectively tuned through the adsorption of 3d TM atoms, which could have promising applications in spintronics and nanoelectronics.

  20. ANALYSIS OF VARIOUS METAL IONS IN SOME MEDICINAL PLANTS USING ATOMIC ABSORPTION SPECTROPHOTOMETER

    OpenAIRE

    Y.L. Ramachandra*, C. Ashajyothi and Padmalatha S. Rai

    2012-01-01

    Metal ions such as iron , lead, copper, nickel, cadmium , chromium and zinc were investigated in medicinally important plants Alstonia scholaris, Tabernaemontana coronariae, Asparagus racemosus, Mimosa pudica, Leucas aspera and Adhatoda vasica applying atomic absorption spectrophotometer techniques. The purpose of this study was to standardize various metal ion Contamination in indigenous medicinal plants. Maximum concentration of lead was present in Leucas aspera and Adhatoda vasica follo...

  1. ELECTROCATALYSIS ON SURFACES MODIFIED BY METAL MONOLAYERS DEPOSITED AT UNDERPOTENTIALS.

    Energy Technology Data Exchange (ETDEWEB)

    ADZIC,R.

    2000-12-01

    The remarkable catalytic properties of electrode surfaces modified by monolayer amounts of metal adatoms obtained by underpotential deposition (UPD) have been the subject of a large number of studies during the last couple of decades. This interest stems from the possibility of implementing strictly surface modifications of electrocatalysts in an elegant, well-controlled way, and these bi-metallic surfaces can serve as models for the design of new catalysts. In addition, some of these systems may have potential for practical applications. The UPD of metals, which in general involves the deposition of up to a monolayer of metal on a foreign substrate at potentials positive to the reversible thermodynamic potential, facilitates this type of surface modification, which can be performed repeatedly by potential control. Recent studies of these surfaces and their catalytic properties by new in situ surface structure sensitive techniques have greatly improved the understanding of these systems.

  2. First Principles Calculations of Transition Metal Binary Alloys: Phase Stability and Surface Effects

    Science.gov (United States)

    Aspera, Susan Meñez; Arevalo, Ryan Lacdao; Shimizu, Koji; Kishida, Ryo; Kojima, Kazuki; Linh, Nguyen Hoang; Nakanishi, Hiroshi; Kasai, Hideaki

    2017-06-01

    The phase stability and surface effects on binary transition metal nano-alloy systems were investigated using density functional theory-based first principles calculations. In this study, we evaluated the cohesive and alloying energies of six binary metal alloy bulk systems that sample each type of alloys according to miscibility, i.e., Au-Ag and Pd-Ag for the solid solution-type alloys (SS), Pd-Ir and Pd-Rh for the high-temperature solid solution-type alloys (HTSS), and Au-Ir and Ag-Rh for the phase-separation (PS)-type alloys. Our results and analysis show consistency with experimental observations on the type of materials in the bulk phase. Varying the lattice parameter was also shown to have an effect on the stability of the bulk mixed alloy system. It was observed, particularly for the PS- and HTSS-type materials, that mixing gains energy from the increasing lattice constant. We furthermore evaluated the surface effects, which is an important factor to consider for nanoparticle-sized alloys, through analysis of the (001) and (111) surface facets. We found that the stability of the surface depends on the optimization of atomic positions and segregation of atoms near/at the surface, particularly for the HTSS and the PS types of metal alloys. Furthermore, the increase in energy for mixing atoms at the interface of the atomic boundaries of PS- and HTSS-type materials is low enough to overcome by the gain in energy through entropy. These, therefore, are the main proponents for the possibility of mixing alloys near the surface.

  3. Electron Scattering at Surfaces of Epitaxial Metal Layers

    Science.gov (United States)

    Chawla, Jasmeet Singh

    In the field of electron transport in metal films and wires, the 'size effect' refers to the increase in the resistivity of the films and wires as their critical dimensions (thickness of film, width and height of wires) approach or become less than the electron mean free path lambda, which is, for example, 39 nm for bulk copper at room temperature. This size-effect is currently of great concern to the semiconductor industry because the continued downscaling of feature sizes has already lead to Cu interconnect wires in this size effect regime, with a reported 2.5 times higher resistivity for 40 nm wide Cu wires than for bulk Cu. Silver is a possible alternate material for interconnect wires and titanium nitride is proposed as a gate metal in novel field-effect-transistors. Therefore, it is important to develop an understanding of how the growth, the surface morphology, and the microstructure of ultrathin (few nanometers) Cu, Ag and TiN layers affect their electrical properties. This dissertation aims to advance the scientific knowledge of electron scattering at surfaces (external surfaces and grain boundaries), that are, the primary reasons for the size-effect in metal conductors. The effect of surface and grain boundary scattering on the resistivity of Cu thin films and nanowires is separately quantified using (i) in situ transport measurements on single-crystal, atomically smooth Cu(001) layers, (ii) textured polycrystalline Cu(111) layers and patterned wires with independently varying grain size, thickness and line width, and (iii) in situ grown interfaces including Cu-Ta, Cu-MgO, Cu-vacuum and Cu-oxygen. In addition, the electron surface scattering is also measured in situ for single-crystal Ag(001), (111) twinned epitaxial Ag(001), and single-crystal TiN(001) layers. Cu(001), Ag(001), and TiN(001) layers with a minimum continuous thickness of 4, 3.5 and 1.8 nm, respectively, are grown by ultra-high vacuum magnetron sputter deposition on MgO(001) substrates with

  4. Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains

    International Nuclear Information System (INIS)

    Lagos, M. J.; Autreto, P. A. S.; Galvao, D. S.; Ugarte, D.; Bettini, J.; Sato, F.; Dantas, S. O.

    2015-01-01

    We report here an atomistic study of the mechanical deformation of Au x Cu (1−x) atomic-size wires (nanowires (NWs)) by means of high resolution transmission electron microscopy experiments. Molecular dynamics simulations were also carried out in order to obtain deeper insights on the dynamical properties of stretched NWs. The mechanical properties are significantly dependent on the chemical composition that evolves in time at the junction; some structures exhibit a remarkable de-alloying behavior. Also, our results represent the first experimental realization of mixed linear atomic chains (LACs) among transition and noble metals; in particular, surface energies induce chemical gradients on NW surfaces that can be exploited to control the relative LAC compositions (different number of gold and copper atoms). The implications of these results for nanocatalysis and spin transport of one-atom-thick metal wires are addressed

  5. Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains

    Energy Technology Data Exchange (ETDEWEB)

    Lagos, M. J. [Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, R. Sergio B. de Holanda 777, 13083-859 Campinas-SP (Brazil); Laboratório Nacional de Nanotecnologia-LNNANO, 13083-970 Campinas-SP (Brazil); Autreto, P. A. S.; Galvao, D. S., E-mail: galvao@ifi.unicamp.br; Ugarte, D. [Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, R. Sergio B. de Holanda 777, 13083-859 Campinas-SP (Brazil); Bettini, J. [Laboratório Nacional de Nanotecnologia-LNNANO, 13083-970 Campinas-SP (Brazil); Sato, F.; Dantas, S. O. [Departamento de Física, ICE, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora-MG (Brazil)

    2015-03-07

    We report here an atomistic study of the mechanical deformation of Au{sub x}Cu{sub (1−x)} atomic-size wires (nanowires (NWs)) by means of high resolution transmission electron microscopy experiments. Molecular dynamics simulations were also carried out in order to obtain deeper insights on the dynamical properties of stretched NWs. The mechanical properties are significantly dependent on the chemical composition that evolves in time at the junction; some structures exhibit a remarkable de-alloying behavior. Also, our results represent the first experimental realization of mixed linear atomic chains (LACs) among transition and noble metals; in particular, surface energies induce chemical gradients on NW surfaces that can be exploited to control the relative LAC compositions (different number of gold and copper atoms). The implications of these results for nanocatalysis and spin transport of one-atom-thick metal wires are addressed.

  6. Density dependent atomic motion in a liquid alkali metal

    International Nuclear Information System (INIS)

    Pilgrim, W.-C.; Hosokawa, S.; Morkel, C.

    2001-01-01

    Inelastic X-ray and neutron scattering results obtained from liquid sodium and rubidium are presented. They cover the entire liquid range between melting and liquid vapour critical point. At high densities the dynamics of the liquid metal is characterized by collective excitations. The corresponding dispersion relations indicate the existence of surprisingly stable next neighbouring shells leading to an increase of the propagation speed for the collective modes. Below 2ρ crit. the dynamics changes from collective to localized indicating the existence of molecular aggregates. This interpretation is in accord with a simple model where the properties of a Rb- and a Rb 2 - lattice are calculated using density functional theory. (orig.)

  7. Trapping of metal Atoms on nanoprotrusions of carbon nanotubes

    DEFF Research Database (Denmark)

    Shao, Lidong; Zhang, Wei; Kuhn, Luise Theil

    2013-01-01

    Nanoprotrusions on CNTs are engineered using conventional lab treatments at a low temperature. The experimental set-up of applying a mild acid treatment with sonication and base washing is based on the development of introduced defects and vacancies. Compared with previous reports realizing selec...... selective metal depositions on individual carbon nanostructures, our work achieve a selective deposition of Pd nanoparticles on nanoprotrusions of CNTs in a bulk-phase. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim....

  8. [Applications of atomic emission spectrum from liquid electrode discharge to metal ion detection].

    Science.gov (United States)

    Mao, Xiu-Ling; Wu, Jian; Ying, Yi-Bin

    2010-02-01

    The fast and precise detection of metal ion is an important research project concerning studies in diverse academic fields and different kinds of detecting technologies. In the present paper, the authors review the research on atomic emission spectrum based on liquid electrode discharge and its applications in the detection of metal ion. In the first part of this paper the principles and characteristics of the methods based on electrochemistry and spectroscopy were introduced. The methods of ion-selective electrode (ISE), anodic stripping voltammetry, atomic emission spectrum and atomic absorption spectrum were included in this part and discussed comparatively. Then the principles and characteristics of liquid electrode spectra for metal ion detection were introduced. The mechanism of the plasma production and the characteristics of the plasma spectrum as well as its advantages compared with other methods were discussed. Secondly, the authors divided the discharge system into two types and named them single liquid-electrode discharge and double-liquid electrode respectively, according to the number of the liquid electrode and the configuration of the discharge system, and the development as well as the present research status of each type was illustrated. Then the characteristics and configurations of the discharge systems including ECGD, SCGD, LS-APGD and capillary discharge were discussed in detail as examples of the two types. By taking advantage of the technology of atomic emission spectrum based on liquid electrode discharge, the detecting limit of heavy metals such as copper, mercury and argent as well as active metal ions including sodium, potass and magnesium can achieve microg x L(-1). Finally, the advantages and problems of the liquid-electrode discharge applied in detection of metal ion were discussed. And the applications of the atomic emission spectrum based on liquid electrode discharge were prospected.

  9. Characterization of the Surface Morphology of Bacillus Spores by Atomic Force Microscopy

    National Research Council Canada - National Science Library

    Zolock, Ruth

    2002-01-01

    The surface morphology of Bacillus spores was resolved by atomic force microscopy in order to determine if characteristic surface features could be used to distinguish between closely related species...

  10. Assessment of Heavy Metals Concentrations in the Surface Water of ...

    African Journals Online (AJOL)

    The digested samples were analyzed for Fe, Cr, Cu, Zn and Pb using Atomic Absorption Spectrophotometer (Model IL250). The seasonal sequence of heavy metals concentrations showed Zn>Fe>Cr>Cu>Pb and Fe>Zn>Cr>Cu>Pb in dry and wet seasons respectively, while that of annual was Cr>Fe>Zn>Cu>Pb. The results ...

  11. Interactions of satellite-speed helium atoms with satellite-surfaces. 1. Spatial distributions of reflected helium atoms

    International Nuclear Information System (INIS)

    Liu, S.M.; Rodgers, W.E.; Knuth, E.L.

    1975-06-01

    Interactions of satellite-speed helium atoms with practical satellite surfaces were investigated experimentally, and spatial distributions of satellite-speed helium beams scattered from four different engineering surfaces were measured. The 7000-m/s helium beams were produced using an arc-heated supersonic molecular beam source. The test surfaces included cleaned 6061-T6 aluminum plate, anodized aluminum foil, white paint, and quartz surfaces. Both in-plane (in the plane containing the incident beam and the surface normal) and out-of-plane spatial distributions of reflected helium atoms were measured for six different incidence angles (0, 15, 30, 45, 60, and 75 deg from the surface normal). It was found that a large fraction of the incident helium atoms were scattered back in the vicinity of the incoming beam, particularly in the case of glancing incidence angles. This unexpected scattering feature results perhaps from the gross roughness of these test surfaces. This prominent backscattering could yield drag coefficients which are higher than for surfaces with either forward-lobed or diffusive (cosine) scattering patterns

  12. Matrix elimination method for the determination of precious metals in ores using electrothermal atomic absorption spectrometry.

    Science.gov (United States)

    Salih, Bekir; Celikbiçak, Omür; Döker, Serhat; Doğan, Mehmet

    2007-03-28

    Poly(N-(hydroxymethyl)methacrylamide)-1-allyl-2-thiourea) hydrogels, poly(NHMMA-ATU), were synthesized by gamma radiation using (60)Co gamma source in the ternary mixture of NHMMA-ATU-H(2)O. These hydrogels were used for the specific gold, silver, platinum and palladium recovery, pre-concentration and matrix elimination from the solutions containing trace amounts of precious metal ions. Elimination of inorganic matrices such as different transition and heavy metal ions, and anions was performed by adjusting the solution pH to 0.5 that was the selective adsorption pH of the precious metal ions. Desorption of the precious metal ions was performed by using 0.8 M thiourea in 3M HCl as the most efficient desorbing agent with recovery values more than 95%. In the desorption medium, thiourea effect on the atomic signal was eliminated by selecting proper pyrolysis and atomization temperatures for all precious metal ions. Precision and the accuracy of the results were improved in the graphite furnace-atomic absorption spectrometer (GFAAS) measurements by applying the developed matrix elimination method performing the adsorption at pH 0.5. Pre-concentration factors of the studied precious metal ions were found to be at least 1000-fold. Detection limits of the precious metal ions were found to be less than 10 ng L(-1) of the all studied precious metal ions by using the proposed pre-concentration method. Determination of trace levels of the precious metals in the sea-water, anode slime, geological samples and photographic fixer solutions were performed using GFAAS clearly after applying the adsorption-desorption cycle onto the poly(NHMMA-UTU) hydrogels.

  13. Atomic displacements and the electronic structure of the Mo(001) surface

    International Nuclear Information System (INIS)

    Inglesfield, J.E.

    1978-01-01

    The uniform surface contraction on Mo(001) and the phase transition observed below 300 K are due to the peak in the surface density of states at the Fermi energy. This is essentially a virtual bound 4d state on the surface atoms and contraction increases its interaction with the substrate and lowers the energy. The phase transition probably consists of a sideways displacement of the atoms which introduces new Brillouin zone boundaries broadening surface resonances at the Fermi energy. (author)

  14. Subwavelength metal nanogap surface for surface-enhanced Raman spectroscopy

    NARCIS (Netherlands)

    Le Thi Ngoc, Loan

    2015-01-01

    In this dissertation, a new top-down nanofabrication echnology is presented to realize large area metal nanowire rrays with tunable sub-20 nm separation nanogaps without the use of chemical etching or milling of the metal layer. Gold and silver nanowire arrays are presented with high-density on the

  15. Soft-landing ion deposition of isolated radioactive probe atoms on surfaces: A novel method

    NARCIS (Netherlands)

    Laurens, C.R; Rosu, M.F; Pleiter, F; Niesen, L

    1997-01-01

    We present a method to deposit a wide range of radioactive probe atoms on surfaces, without introducing lattice damage or contaminating the surface with other elements or isotopes. In this method, the probe atoms are mass separated using an isotope separator, decelerated to 5 eV, and directly

  16. Metal-organic framework materials with ultrahigh surface areas

    Science.gov (United States)

    Farha, Omar K.; Hupp, Joseph T.; Wilmer, Christopher E.; Eryazici, Ibrahim; Snurr, Randall Q.; Gomez-Gualdron, Diego A.; Borah, Bhaskarjyoti

    2015-12-22

    A metal organic framework (MOF) material including a Brunauer-Emmett-Teller (BET) surface area greater than 7,010 m.sup.2/g. Also a metal organic framework (MOF) material including hexa-carboxylated linkers including alkyne bond. Also a metal organic framework (MOF) material including three types of cuboctahedron cages fused to provide continuous channels. Also a method of making a metal organic framework (MOF) material including saponifying hexaester precursors having alkyne bonds to form a plurality of hexa-carboxylated linkers including alkyne bonds and performing a solvothermal reaction with the plurality of hexa-carboxylated linkers and one or more metal containing compounds to form the MOF material.

  17. Atoms

    International Nuclear Information System (INIS)

    Fuchs, Alain; Villani, Cedric; Guthleben, Denis; Leduc, Michele; Brenner, Anastasios; Pouthas, Joel; Perrin, Jean

    2014-01-01

    Completed by recent contributions on various topics (atoms and the Brownian motion, the career of Jean Perrin, the evolution of atomic physics since Jean Perrin, relationship between scientific atomism and philosophical atomism), this book is a reprint of a book published at the beginning of the twentieth century in which the author addressed the relationship between atomic theory and chemistry (molecules, atoms, the Avogadro hypothesis, molecule structures, solutes, upper limits of molecular quantities), molecular agitation (molecule velocity, molecule rotation or vibration, molecular free range), the Brownian motion and emulsions (history and general features, statistical equilibrium of emulsions), the laws of the Brownian motion (Einstein's theory, experimental control), fluctuations (the theory of Smoluchowski), light and quanta (black body, extension of quantum theory), the electricity atom, the atom genesis and destruction (transmutations, atom counting)

  18. Determination of heavy metals in polar snow and ice by laser-excited atomic fluorescence spectrometry

    International Nuclear Information System (INIS)

    Bolshov, M.A.; Boutron, C.F.

    1994-01-01

    The new laser-excited atomic fluorescence spectrometry technique offers unrivalled sensitivity for the determination of trace metals in a wide variety of samples. This has allowed the direct determination of Pb, Cd and Bi in Antarctic and Greenland snow and ice down to the sub pg/g level. (authors). 11 refs., 2 figs

  19. Ionization and excitation of some atomic targets and metal oxides by ...

    Indian Academy of Sciences (India)

    We have calculated total inelastic and total ionization cross-sections for collisions of electrons on atomic targets oxygen (O), aluminium (Al) and copper (Cu) and metal oxides AlO and Al2O, at impact energies from near excitation threshold to 2000 eV. A complex (optical) energy-dependent interaction potential is used to ...

  20. Binding of noble metal clusters with rare gas atoms: theoretical investigation.

    Science.gov (United States)

    Jamshidi, Zahra; Far, Maryam Fakhraei; Maghari, Ali

    2012-12-27

    Binding of noble metal clusters (M(n), M = Cu, Ag, and Au; n = 2-4) with rare gas atoms (Rg = Kr, Xe, and Rn) has been investigated at the density functional (CAM-B3LYP) and ab initio (MP2) levels of theory. The calculation shows significant affinity of neutral metal clusters for interaction with rare gas atoms. The binding energies indicate that gold clusters have the highest and silver clusters have the lowest affinity for interaction with rare gas atoms, and for the same metal clusters, there is a continuous increase in E(b) from Kr to Rn. The M-Rg bonding mechanism have been interpreted by means of the quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO), and energy decomposition analysis (EDA). According to these theories, the M-Rg bonds are found to be partially electrostatic and partially covalent. EDA results identify that these bonds have less than 40% covalent character and more than 60% electrostatic, and also NBO calculations predict the amount of charge transfer from the lone pair of rare gas to σ* and n*orbitals of metal clusters.

  1. Antiproton and proton collisions with the alkali-metal atoms Li, Na, and K

    DEFF Research Database (Denmark)

    Lühr, Armin Christian; Saenz, Alejandro

    2008-01-01

    Single-electron ionization and excitation cross sections as well as cross sections for excitation into the first excited p state of the alkali-metal atoms Li(2s), Na(3s), and K(4s) colliding with antiprotons and protons were calculated using a time-dependent channel-coupling approach. For antipro...

  2. The properties of helium atoms and positrons as impurities in metals

    International Nuclear Information System (INIS)

    Pendry, J.B.

    1980-01-01

    Topics covered include: (A) atoms in simple metals: (1) the highly repulsive e - /He interaction and its consequences for binding energies in simple metals; (2) binding energy calculations for jellium and their implications for validity of pair-potential He/M interactions; and (3) the need for experimental data on high negative binding energy systems: (B) low energy positrons in simple metals: (1) behaviour of the positron especially its range (< 100A); (2) consequences for experiments on voids; and (3) possibility for non-destructive depth profiling of defect concentration. (author)

  3. Tuning the electronic structure of graphene through alkali metal and halogen atom intercalation

    Science.gov (United States)

    Ahmad, Sohail; Miró, Pere; Audiffred, Martha; Heine, Thomas

    2018-04-01

    The deposition, intercalation and co-intercalation of heavy alkali metals and light halogens atoms in graphene mono- and bilayers have been studied using first principles density-functional calculations. Both the deposition and the intercalation of alkali metals gives rise to n-type doping due to the formation of M+-C- pairs. The co-intercalation of a 1:1 ratio of alkali metals and halogens derives into the formation of ionic pairs among the intercalated species, unaltering the electronic structure of the layered material.

  4. Effects of Al addition on atomic structure of Cu-Zr metallic glass

    Science.gov (United States)

    Li, Feng; Zhang, Huajian; Liu, Xiongjun; Dong, Yuecheng; Yu, Chunyan; Lu, Zhaoping

    2018-02-01

    The atomic structures of Cu52Zr48 and Cu45Zr48Al7 metallic glasses (MGs) have been studied by molecular dynamic simulations. The results reveal that the molar volume of the Cu45Zr48Al7 MG is smaller than that of the Cu52Zr48 MG, although the size of the Al atom is larger than that of the Cu atom, implying an enhanced atomic packing density achieved by introducing Al into the ternary MG. Bond shortening in unlike atomic pairs Zr-Al and Cu-Al is observed in the Cu45Zr48Al7 MG, which is attributed to strong interactions between Al and (Zr, Cu) atoms. Meanwhile, the atomic packing efficiency is enhanced by the minor addition of Al. Compared with the Cu52Zr48 binary MG, the potential energy of the ternary MG decreases and the glass transition temperature increases. Structural analyses indicate that more Cu- and Al-centered full icosahedral clusters emerge in the Cu45Zr48Al7 MG as some Cu atoms are substituted by Al. Furthermore, the addition of Al leads to more icosahedral medium-range orders in the ternary MG. The increase of full icosahedral clusters and the enhancement of the packing density are responsible for the improved glass-forming ability of Cu45Zr48Al7.

  5. Understanding charge transfer of Li+ and Na+ ions scattered from metal surfaces with high work function

    International Nuclear Information System (INIS)

    Chen Lin; Wu Wen-Bin; Liu Pin-Yang; Xiao Yun-Qing; Li Guo-Peng; Liu Yi-Ran; Jiang Hao-Yu; Guo Yan-Ling; Chen Xi-Meng

    2016-01-01

    For Li + and Na + ions scattered from high work function metal surfaces, efficient neutralization is observed, and it cannot be explained by the conventional free electron model. In order to explain these experimental data, we investigate the velocity-dependent neutral fraction with the modified Brako–Newns (BN) model. The calculated results are in agreement with the experimental data. We find that the parallel velocity effect plays an important role in neutralizing the Li + and Na + ions for large angle scattering. The nonmonotonic velocity behavior of neutral fraction is strongly related to the distance-dependent coupling strength between the atomic level and metal states. (paper)

  6. First row transition metal atoms embedded in multivacancies in a rippled graphene system

    Science.gov (United States)

    Mombrú, Dominique; Faccio, Ricardo; Mombrú, Alvaro W.

    2018-03-01

    Ab-initio calculations based on density functional theory (DFT) have been performed to study systems where a first row transition metal atom is embedded in a rippled graphene due to the existence of an 8-order multivacancy. In addition to these cases, also the inclusion of a zinc atom, with a 3d10 electron configuration, was also studied. Structural distortions and magnetic response for each system were studied. A correlation was found for the magnitude of the rippling and the distortion in the vacancy. Variation in the trends was found for Cu and Zn cases, which were explained on the basis of the filling of the 3dx2-y2 orbital. All the systems exhibit lower magnetic moment in comparison to the metal-less system. The quenching of the magnetic moment due to the carbon atoms in the vacancy is observed for Sc and Cu.

  7. Anomalous conductance oscillations and half-metallicity in atomic Ag-O chains

    DEFF Research Database (Denmark)

    Strange, Mikkel; Thygesen, Kristian Sommer; Sethna, James P

    2008-01-01

    . The conductances of the chains exhibit weak even-odd oscillations around an anomalously low value of 0.1G(0) (G(0) = 2e(2)/h) which coincide with the averaged experimental conductance in the long chain limit. The unusual conductance properties are explained in terms of a resonating-chain model, which takes...... the reflection probability and phase shift of a single bulk-chain interface as the only input. The model also explains the conductance oscillations for other metallic chains.......Using spin density functional theory, we study the electronic and magnetic properties of atomically thin, suspended chains containing silver and oxygen atoms in an alternating sequence. Chains longer than 4 atoms develop a half-metallic ground state implying fully spin-polarized charge carriers...

  8. Atomic Resolution Imaging of Nanoscale Structural Ordering in a Complex Metal Oxide Catalyst

    KAUST Repository

    Zhu, Yihan

    2012-08-28

    The determination of the atomic structure of a functional material is crucial to understanding its "structure-to-property" relationship (e.g., the active sites in a catalyst), which is however challenging if the structure possesses complex inhomogeneities. Here, we report an atomic structure study of an important MoVTeO complex metal oxide catalyst that is potentially useful for the industrially relevant propane-based BP/SOHIO process. We combined aberration-corrected scanning transmission electron microscopy with synchrotron powder X-ray crystallography to explore the structure at both nanoscopic and macroscopic scales. At the nanoscopic scale, this material exhibits structural and compositional order within nanosized "domains", while the domains show disordered distribution at the macroscopic scale. We proposed that the intradomain compositional ordering and the interdomain electric dipolar interaction synergistically induce the displacement of Te atoms in the Mo-V-O channels, which determines the geometry of the multifunctional metal oxo-active sites.

  9. Computer simulation of void formation in residual gas atom free metals by dual beam irradiation experiments

    International Nuclear Information System (INIS)

    Shimomura, Y.; Nishiguchi, R.; La Rubia, T.D. de; Guinan, M.W.

    1992-01-01

    In our recent experiments (1), we found that voids nucleate at vacancy clusters which trap gas atoms such as hydrogen and helium in ion- and neutron-irradiated copper. A molecular dynamics computer simulation, which implements an empirical embedded atom method to calculate forces that act on atoms in metals, suggests that a void nucleation occurs in pure copper at six and seven vacancy clusters. The structure of six and seven vacancy clusters in copper fluctuates between a stacking fault tetrahedron and a void. When a hydrogen is trapped at voids of six and seven vacancy, a void can keep their structure for appreciably long time; that is, the void do not relax to a stacking fault tetrahedron and grows to a large void. In order to explore the detailed atomics of void formation, it is emphasized that dual-beam irradiation experiments that utilize beams of gas atoms and self-ions should be carried out with residual gas atom free metal specimens. (author)

  10. Semiempirical calculation of van der Waals coefficients for alkali-metal and alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    Mitroy, J.; Bromley, M.W.J.

    2003-01-01

    The van der Waals coefficients, C 6 , C 8 , and C 10 for the alkali-metal (Li, Na, K, and Rb) and alkaline-earth-metal (Be, Mg, Ca, and Sr) atoms are estimated by a combination of ab initio and semiempirical methods. Polarizabilities and atom-wall coefficients are given as a diagnostic check, and the lowest order nonadiabatic dispersion coefficient, D 8 and the three-body coefficient, C 9 are also presented. The dispersion coefficients are in agreement with the available relativistic many-body perturbation theory calculations. The contribution from the core was included by using constrained sum rules involving the core polarizability and Hartree-Fock expectation values to estimate the f-value distribution

  11. Optimized Model Surfaces for Advanced Atomic Force Microscopy Studies of Surface Nanobubbles.

    Science.gov (United States)

    Song, Bo; Zhou, Yi; Schönherr, Holger

    2016-11-01

    The formation of self-assembled monolayers (SAMs) of binary mixtures of 16-mercaptohexadecanoic acid (MHDA) and 1-octadecanethiol (ODT) on ultraflat template-stripped gold (TSG) surfaces was systematically investigated to clarify the assembly behavior, composition, and degree of possible phase segregation in light of atomic force microscopy (AFM) studies of surface nanobubbles on these substrates. The data for SAMs on TSG were compared to those obtained by adsorption on rough evaporated gold, as reported in a previous study. Quartz crystal microbalance and surface plasmon resonance data acquired in situ on TSG indicate that similar to SAM formation on conventional evaporated gold substrates ODT and MHDA form monolayers and bilayers, respectively. The second layer on MHDA, whose formation is attributed to hydrogen bonding, can be easily removed by adequate rinsing with water. The favorable agreement of the grazing incidence reflection Fourier transform infrared (GIR FTIR) spectroscopy and contact angle data analyzed with the Israelachvili-Gee model suggests that the binary SAMs do not segregate laterally. This conclusion is fully validated by high-resolution friction force AFM observations down to a length scale of 8-10 nm, which is much smaller than the typical observed surface nanobubble radii. Finally, correspondingly functionalized TSG substrates are shown to be valuable supports for studying surface nanobubbles by AFM in water and for addressing the relation between surface functionality and nanobubble formation and properties.

  12. Microstructure, Properties and Atomic Level Strain in Severely Deformed Rare Metal Niobium

    Directory of Open Access Journals (Sweden)

    Lembit KOMMEL

    2012-12-01

    Full Text Available The mechanical and physical properties relationship from atomic level strain/stress causes dislocation density and electrical conductivity relationship, as well as crystallites deformation and hkl-parameter change in the severely deformed pure refractory rare metal Nb at ambient temperature and during short processing times. The above mentioned issues are discussed in this study. For ultrafine-grained and nanocrystalline microstructure forming in metal the equal-channel angular pressing and hard cyclic viscoplastic deformation were used. The flat deformation and heat treatment at different parameters were conducted as follows. The focused ion beam method was used for micrometric measures samples manufacturied under nanocrystalline microstructure study by transmission electron microscope. The microstructure features of metal were studied under different orientations by X-ray diffraction scattering method, and according to the atomic level strains, dislocation density, hkl-parameters and crystallite sizes were calculated by different computation methods. According to results the evolutions of atomic level strains/stresses, induced by processing features have great influence on the microstructure and advanced properties forming in pure Nb. Due to cumulative strain increase the tensile stress and hardness were increased significantly. In this case the dislocation density of Nb varies from 5.0E+10 cm–2 to 2.0E+11 cm–2. The samples from Nb at maximal atomic level strain in the (110 and (211 directions have the maximal values of hkl-parameters, highest tensile strength and hardness but minimal electrical conductivity. The crystallite size was minimal and relative atomic level strain maximal in (211 orientation of crystal. Next, flat deformation and heat treatment increase the atomic level parameters of severely deformed metal.DOI: http://dx.doi.org/10.5755/j01.ms.18.4.3091

  13. Incorporation of defects into the central atoms model of a metallic glass

    International Nuclear Information System (INIS)

    Lass, Eric A.; Zhu Aiwu; Shiflet, G.J.; Joseph Poon, S.

    2011-01-01

    The central atoms model (CAM) of a metallic glass is extended to incorporate thermodynamically stable defects, similar to vacancies in a crystalline solid, within the amorphous structure. A bond deficiency (BD), which is the proposed defect present in all metallic glasses, is introduced into the CAM equations. Like vacancies in a crystalline solid, BDs are thermodynamically stable entities because of the increase in entropy associated with their creation, and there is an equilibrium concentration present in the glassy phase. When applied to Cu-Zr and Ni-Zr binary metallic glasses, the concentration of thermally induced BDs surrounding Zr atoms reaches a relatively constant value at the glass transition temperature, regardless of composition within a given glass system. Using this 'critical' defect concentration, the predicted temperatures at which the glass transition is expected to occur are in good agreement with the experimentally determined glass transition temperatures for both alloy systems.

  14. Non-adiabatic effects in elementary reaction processes at metal surfaces

    Science.gov (United States)

    Alducin, M.; Díez Muiño, R.; Juaristi, J. I.

    2017-12-01

    Great success has been achieved in the modeling of gas-surface elementary processes by the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy electronic excitations are generated even by thermal and hyperthermal molecules due to the absence of band gaps in the electronic structure. This shows the importance of performing dynamical simulations that incorporate non-adiabatic effects to analyze in which way they affect most common gas-surface reactions. Here we review recent theoretical developments in this problem and their application to the study of the effect of electronic excitations in the adsorption and relaxation of atoms and molecules in metal surfaces, in scattering processes, and also in recombinative processes between impinging atoms and adsorbates at the surface. All these studies serve us to establish what properties of the gas-surface interaction favor the excitation of low-energy electron-hole pairs. A general observation is that the nature of these excitations usually requires long lasting interactions at the surface in order to observe deviations from the adiabatic behaviour. We also provide the basis of the local density friction approximation (LDFA) that have been used in all these studies, and show how it has been employed to perform ab initio molecular dynamics with electronic friction (AIMDEF). As a final remark, we will shortly review on recent applications of the LDFA to successfully simulate desorption processes induced by intense femtosecond laser pulses.

  15. Effect of surface oxidation on the nm-scale wear behavior of a metallic glass

    International Nuclear Information System (INIS)

    Caron, A.; Louzguine-Luzguin, D. V.; Sharma, P.; Inoue, A.; Shluger, A.; Fecht, H.-J.

    2011-01-01

    Metallic glasses are good candidates for applications in micromechanical systems. With size reduction of mechanical components into the micrometer and submicrometer range, the native surface oxide layer starts playing an important role in contact mechanical applications of metallic glasses. We use atomic force microscopy to investigate the wear behavior of the Ni 62 Nb 38 metallic glass with a native oxide layer and with an oxide grown after annealing in air. After the annealing, the wear rate is found to have significantly decreased. Also the dependency of the specific wear on the velocity is found to be linear in the case of the as spun sample while it follows a power law in the case of the sample annealed in air. We discuss these results in relation to the friction behavior and properties of the surface oxide layer obtained on the same alloy.

  16. Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard-Jones potential.

    Science.gov (United States)

    Geada, Isidro Lorenzo; Ramezani-Dakhel, Hadi; Jamil, Tariq; Sulpizi, Marialore; Heinz, Hendrik

    2018-02-19

    Metallic nanostructures have become popular for applications in therapeutics, catalysts, imaging, and gene delivery. Molecular dynamics simulations are gaining influence to predict nanostructure assembly and performance; however, instantaneous polarization effects due to induced charges in the free electron gas are not routinely included. Here we present a simple, compatible, and accurate polarizable potential for gold that consists of a Lennard-Jones potential and a harmonically coupled core-shell charge pair for every metal atom. The model reproduces the classical image potential of adsorbed ions as well as surface, bulk, and aqueous interfacial properties in excellent agreement with experiment. Induced charges affect the adsorption of ions onto gold surfaces in the gas phase at a strength similar to chemical bonds while ions and charged peptides in solution are influenced at a strength similar to intermolecular bonds. The proposed model can be applied to complex gold interfaces, electrode processes, and extended to other metals.

  17. Giant metal sputtering yields induced by 20-5000 keV/atom gold clusters

    International Nuclear Information System (INIS)

    Andersen, H.H.; Brunelle, A.; Della-Negra, S.; Depauw, J.; Jacquet, D.; Le Beyec, Y.

    1997-01-01

    Very large non-linear effects have been found in cluster-induced metal sputtering over a broad projectile energy interval for the first time. Recently available cluster beams from tandem accelerators have allowed sputtering yield measurements to be made with Au 1 to Au 5 from 20 keV/atom to 5 MeV/atom. The cluster-sputtering yield maxima were found at the same total energy but not at the same energy/atom as expected. For Au 5 a yield as high as 3000 was reached at 150 keV/atom while the Au 1 yield was only 55 at the same velocity. The Sigmund-Claussen thermal spike theory, which fits published data at low energy, cannot reproduce our extended new data set. (author)

  18. Atomic structure and surface defects at mineral-water interfaces probed by in situ atomic force microscopy

    NARCIS (Netherlands)

    Sîretanu, Igor; van den Ende, Henricus T.M.; Mugele, Friedrich Gunther

    2016-01-01

    Atomic scale details of surface structure play a crucial role for solid–liquid interfaces. While macroscopic characterization techniques provide averaged information about bulk and interfaces, high resolution real space imaging reveals unique insights into the role of defects that are believed to

  19. Reactivity of transition metal atoms supported or not on TiO2(110) toward CO and H adsorption

    KAUST Repository

    Helali, Zeineb

    2015-04-01

    Following our strategy to analyze the metal–support interaction, we present periodic DFT calculations for adsorption of metal atoms on a perfect rutile TiO2(110) surface (at low coverage, θ = 1/3) to investigate the interaction of an individual metal atom, M, with TiO2 and its consequence on the coadsorption of H and CO over M/TiO2. M under investigation varies in a systematic way from K to Zn. It is found that the presence of the support decreases or increases the strength of M–H or M–CO interaction according to the nature of M. The site of the adsorption for H and the formation of HCO/M also depend on M. From the left- to the right-hand side of the period, C and O both interact while O progressively detaches from M. On the contrary, for M = Fe–Cu, CO dissociation is more likely to happen. For CO and H coadsorption, two extreme cases emerge: For Ni, the hydrogen adsorbed should easily move on the support and CO dissociation is more likely. For Ti or Sc, H is easily coadsorbed with CO on the metal and CO hydrogenation could be the initial step. © 2015, Springer-Verlag Berlin Heidelberg.

  20. Numerical investigation of metal-semiconductor-insulator-semiconductor passivated hole contacts based on atomic layer deposited AlO x

    Science.gov (United States)

    Ke, Cangming; Xin, Zheng; Ling, Zhi Peng; Aberle, Armin G.; Stangl, Rolf

    2017-08-01

    Excellent c-Si tunnel layer surface passivation has been obtained recently in our lab, using atomic layer deposited aluminium oxide (ALD AlO x ) in the tunnel layer regime of 0.9 to 1.5 nm, investigated to be applied for contact passivation. Using the correspondingly measured interface properties, this paper compares the theoretical collection efficiency of a conventional metal-semiconductor (MS) contact on diffused p+ Si to a metal-semiconductor-insulator-semiconductor (MSIS) contact on diffused p+ Si or on undoped n-type c-Si. The influences of (1) the tunnel layer passivation quality at the tunnel oxide interface (Q f and D it), (2) the tunnel layer thickness and the electron and hole tunnelling mass, (3) the tunnel oxide material, and (4) the semiconductor capping layer material properties are investigated numerically by evaluation of solar cell efficiency, open-circuit voltage, and fill factor.

  1. Fermi Surface and Antiferromagnetism in Europium Metal

    DEFF Research Database (Denmark)

    Andersen, O. Krogh; Loucks, T. L.

    1968-01-01

    of the nearly cubical part of the hole surface at P, and we also discuss the effects of the electron surface at H. Since it is likely that barium and europium have similar Fermi surfaces, we have presented several extremal areas and the corresponding de Haas-van Alphen frequencies in the hope that experimental...

  2. Determination of Surface Properties of Liquid Transition Metals

    International Nuclear Information System (INIS)

    Korkmaz, S. D.

    2008-01-01

    Certain surface properties of liquid simple metals are reported. Using the expression derived by Gosh and coworkers we investigated the surface entropy of liquid transition metals namely Fe, Co and Ni. We have also computed surface tensions of the metals concerned. The pair distribution functions are calculated from the solution of Ornstein-Zernike integral equation with Rogers-Young closure using the individual version of the electron-ion potential proposed by Fioalhais and coworkers which was originally developed for solid state. The predicted values of surface tension and surface entropy are in very good agreement with available experimental data. The present study results show that the expression derived by Gosh and coworkers is very useful for the surface entropy by using Fioalhais pseudopotential and Rogers-Young closure

  3. Trapping and stabilization of hydrogen atoms in intracrystalline voids. Defected calcium fluorides and Y zeolite surfaces

    International Nuclear Information System (INIS)

    Iton, L.E.; Turkevich, J.

    1978-01-01

    Using EPR spectroscopy, it has been established that H. atoms are absorbed from the gas phase when CaF 2 powder is exposed to H 2 gas in which a microwave discharge is sustained, being trapped in sites that provide unusual thermal stability. The disposition of the trapped atoms is determined by the occluded water content of the CaF 2 . For ultrapure CaF 2 , atoms are trapped in interstitial sites having A 0 = 1463 MHz; for increasing water content, two types of trapped H. atoms are discriminated, with preferential trapping in void sites (external to the regular fluorite lattice) that are associated with the H 2 O impurity. Characterization of these ''extra-lattice'' H. (and D.) atoms is presented, and their EPR parameters and behavior are discussed in detail. Failure to effect H.-D. atom exchange with D 2 gas suggests that atoms are not stabilized on the CaF 2 surface. H. atoms are trapped exclusively in ''extra-lattice'' sites when the water-containing CaF 2 is γ irradiated at 77 or 298 K indicating that the scission product atoms do not escape from the precursor void region into the regular lattice. It is concluded that the thermal stability of the ''extra-lattice'' atoms, like that of the interstitial atoms, is determined ultimately by the high activation energy for diffusion of the H. atom through the CaF 2 lattice. For comparison, results obtained from H. atoms trapped in γ-irradiated rare earth ion-exchanged Y zeolites are presented and discussed also; these ''surface'' trapped atoms do not exhibit great thermalstability. Distinctions in the H. atom formation mechanisms between the fluorides and the zeolites were deduced from the accompanying paramagnetic species formed. The intracavity electric fields in the Y zeolites have been estimated from the H. atoms hfsc contractions, and are found to be very high, about 1 V/A

  4. heavy metals pollution on surface water sources in kaduna

    African Journals Online (AJOL)

    ABSTRACT. This study examine the effects of heavy metal pollutants to aquatic ecosystems and the environment by considering the role of urban, municipal, agricultural, industrial and other anthropogenic processes as sources of heavy metal pollution in surface water sources of Kaduna metropolis. Samples of the polluted ...

  5. Heavy Metals Pollution on Surface Water Sources in Kaduna ...

    African Journals Online (AJOL)

    This study examine the effects of heavy metal pollutants to aquatic ecosystems and the environment by considering the role of urban, municipal, agricultural, industrial and other anthropogenic processes as sources of heavy metal pollution in surface water sources of Kaduna metropolis. Samples of the polluted water were ...

  6. Laser-assisted surface cleaning of metallic components

    Indian Academy of Sciences (India)

    2014-02-09

    Feb 9, 2014 ... for effective utilization of uranium and thorium reserves to fulfill the ever growing need of energy [3]. ... nism of laser-assisted removal of ThO2 particulates off the metal surface and present here results of some ... samples (tungsten ribbon, thoria-contaminated zircaloy metal) were irradiated inside a chamber ...

  7. Local Chemical Reactivity of a Metal Alloy Surface

    DEFF Research Database (Denmark)

    Hammer, Bjørk; Scheffler, Matthias

    1995-01-01

    The chemical reactivity of a metal alloy surface is studied by density functional theory investigating the interaction of H2 with NiAl(110). The energy barrier for H2 dissociation is largely different over the Al and Ni sites without, however, reflecting the barriers over the single component metal...

  8. An alternative treatment of occlusal wear: cast metal occlusal surface.

    Science.gov (United States)

    Kumar, Sandeep; Arora, Aman; Yadav, Reena

    2012-01-01

    Acrylic resin denture teeth often exhibit rapid occlusal wear, which may lead to decrease in the chewing efficiency, loss of vertical dimension of occlusion, denture instability, temporomandibular joint disturbances, etc. There are various treatment options available like, use of highly cross linked acrylic teeth, amalgam or metal inserts on occlusal surface, use of composite, gold or metal occlusal surface, etc. Several articles have described methods to construct gold and metal occlusal surfaces, however, these methods are time-consuming, expensive and requires many cumbersome steps. These methods also requires the patient to be without the prosthesis for the time during which the laboratory procedures are performed. This article presents a quick, simple and relatively inexpensive procedure for construction of metal occlusal surfaces on complete dentures.

  9. Analysis of Terminal Metallic Armor Plate Free-Surface Bulging

    National Research Council Canada - National Science Library

    Rapacki, Jr, E. J

    2008-01-01

    An analysis of the bulge formed on the free-surface of the terminal metallic plate of an armor array is shown to lead to reasonable estimates of the armor array's remaining penetration/perforation resistance...

  10. A simple technique to assess bacterial attachment to metal surfaces

    Digital Repository Service at National Institute of Oceanography (India)

    Sonak, S.; Bhosle, N.B.

    There are several methods to assess bacterial adhesion to metal surfaces. Although these methods are sensitive, they are time consuming and need expensive chemicals and instruments. Hence, their use in assessing bacterial adhesion is limited...

  11. An alternative treatment of occlusal wear: Cast metal occlusal surface

    Directory of Open Access Journals (Sweden)

    Sandeep Kumar

    2012-01-01

    Full Text Available Acrylic resin denture teeth often exhibit rapid occlusal wear, which may lead to decrease in the chewing efficiency, loss of vertical dimension of occlusion, denture instability, temporomandibular joint disturbances, etc. There are various treatment options available like, use of highly cross linked acrylic teeth, amalgam or metal inserts on occlusal surface, use of composite, gold or metal occlusal surface, etc. Several articles have described methods to construct gold and metal occlusal surfaces, however, these methods are time-consuming, expensive and requires many cumbersome steps. These methods also requires the patient to be without the prosthesis for the time during which the laboratory procedures are performed. This article presents a quick, simple and relatively inexpensive procedure for construction of metal occlusal surfaces on complete dentures.

  12. Surface Embedded Metal Oxide Sensors (SEMOS)

    DEFF Research Database (Denmark)

    Jespersen, Jesper Lebæk; Talat Ali, Syed; Pleth Nielsen, Lars

    is the second and main part of the project. The main challenges in developing metal oxide sensors are proper choice of the material, sensor location and fabrication technique due to lifetime and cross sensitivity issues in harsh environment where the problems like de-bonding or some kind of diffusion......SEMOS is a joint project between Aalborg University, Danish Technological Institute and Danish Technical University in which micro temperature sensors and metal oxide-based gas sensors are developed and tested in a simulated fuel cell environment as well as in actual working fuel cells. Initially...... complex and sensors are not easily implemented in the construction. Hence sensor interface and sensor position must therefore be chosen carefully in order to make the sensors as non-intrusive as possible. Metal Oxide Sensors (MOX) for measuring H2, O2 and CO concentration in a fuel cell environment...

  13. Van der Waals enhancement of optical atom potentials via resonant coupling to surface polaritons.

    Science.gov (United States)

    Kerckhoff, Joseph; Mabuchi, Hideo

    2009-08-17

    Contemporary experiments in cavity quantum electrodynamics (cavity QED) with gas-phase neutral atoms rely increasingly on laser cooling and optical, magneto-optical or magnetostatic trapping methods to provide atomic localization with sub-micron uncertainty. Difficult to achieve in free space, this goal is further frustrated by atom-surface interactions if the desired atomic placement approaches within several hundred nanometers of a solid surface, as can be the case in setups incorporating monolithic dielectric optical resonators such as microspheres, microtoroids, microdisks or photonic crystal defect cavities. Typically in such scenarios, the smallest atom-surface separation at which the van der Waals interaction can be neglected is taken to be the optimal localization point for associated trapping schemes, but this sort of conservative strategy generally compromises the achievable cavity QED coupling strength. Here we suggest a new approach to the design of optical dipole traps for atom confinement near surfaces that exploits strong surface interactions, rather than avoiding them, and present the results of a numerical study based on (39)K atoms and indium tin oxide (ITO). Our theoretical framework points to the possibility of utilizing nanopatterning methods to engineer novel modifications of atom-surface interactions. (c) 2009 Optical Society of America

  14. Surface waves on metal-dielectric metamaterials

    DEFF Research Database (Denmark)

    Takayama, Osamu; Shkondin, Evgeniy; Panah, Mohammad Esmail Aryaee

    2016-01-01

    of surface waves and, therefore, can serve as a platform allowing many applications for surface photonics. Most of these surface waves are directional and their propagation direction is sensitive to permittivities of the media forming the interface. Hence, their propagation can be effectively controlled...... by changing a wavelength or material parameters. We discover that two new types of surface waves with complex dispersion exist for a uniaxial medium with both negative ordinary and extraordinary permittivities. Such new surface wave solutions originate from the anisotropic permittivities of the uniaxial media...

  15. Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting.

    Science.gov (United States)

    Ling, Chongyi; Shi, Li; Ouyang, Yixin; Zeng, Xiao Cheng; Wang, Jinlan

    2017-08-09

    Nanosheet supported single-atom catalysts (SACs) can make full use of metal atoms and yet entail high selectivity and activity, and bifunctional catalysts can enable higher performance while lowering the cost than two separate unifunctional catalysts. Supported single-atom bifunctional catalysts are therefore of great economic interest and scientific importance. Here, on the basis of first-principles computations, we report a design of the first single-atom bifunctional eletrocatalyst, namely, isolated nickel atom supported on β 12 boron monolayer (Ni 1 /β 12 -BM), to achieve overall water splitting. This nanosheet supported SAC exhibits remarkable electrocatalytic performance with the computed overpotential for oxygen/hydrogen evolution reaction being just 0.40/0.06 V. The ab initio molecular dynamics simulation shows that the SAC can survive up to 800 K elevated temperature, while enacting a high energy barrier of 1.68 eV to prevent isolated Ni atoms from clustering. A viable experimental route for the synthesis of Ni 1 /β 12 -BM SAC is demonstrated from computer simulation. The desired nanosheet supported single-atom bifunctional catalysts not only show great potential for achieving overall water splitting but also offer cost-effective opportunities for advancing clean energy technology.

  16. Corrosion resistant amorphous metals and methods of forming corrosion resistant amorphous metals

    Science.gov (United States)

    Farmer, Joseph C [Tracy, CA; Wong, Frank M. G. [Livermore, CA; Haslam, Jeffery J [Livermore, CA; Yang, Nancy [Lafayette, CA; Lavernia, Enrique J [Davis, CA; Blue, Craig A [Knoxville, TN; Graeve, Olivia A [Reno, NV; Bayles, Robert [Annandale, VA; Perepezko, John H [Madison, WI; Kaufman, Larry [Brookline, MA; Schoenung, Julie [Davis, CA; Ajdelsztajn, Leo [Walnut Creek, CA

    2009-11-17

    A system for coating a surface comprises providing a source of amorphous metal, providing ceramic particles, and applying the amorphous metal and the ceramic particles to the surface by a spray. The coating comprises a composite material made of amorphous metal that contains one or more of the following elements in the specified range of composition: yttrium (.gtoreq.1 atomic %), chromium (14 to 18 atomic %), molybdenum (.gtoreq.7 atomic %), tungsten (.gtoreq.1 atomic %), boron (.ltoreq.5 atomic %), or carbon (.gtoreq.4 atomic %).

  17. Noncollinear magnetism in surfaces and interfaces of transition metals

    Energy Technology Data Exchange (ETDEWEB)

    Tan, Huahai

    2009-09-15

    Noncollinear (NC) magnetism is common in nature, especially when there exist geometrical frustration and chemical imparity in the system. In this work we studied the NC magnetism and the response to external magnetic fields in surfaces and interfaces of transition metals by using an semi-empirical tight-binding (TB) method that parameterized to the ab initio TB-LMTO calculations. We implemented this method to study two systems. The first one is the system of 6 Mn monolayers on Fe(001) substrate. Due to the complex structure and magnetic properties of Mn, we found 23 collinear magnetic configurations but only one NC configuration. The collinear ground state has a layered antiferromagnetic (AFM) coupling which agrees with previous experiments and calculations. In the NC configuration the local AFM coupling in the Mn layers is preserved, but the surface is 90 degree coupled to the substrate. Similar to the experiment in CdCr{sub 2}O{sub 4}, we obtained a collinear plateau in the NC evolution of the average magnetic moment in Mn slab under external magnetic fields. Another is the system of a Cr monolayer on a stepped Fe(001) substrate. As expected, the local AFM coupling in the interface of Cr and Fe are preserved. However, the edge Cr atoms is about 90 coupled to their nearest Fe neighbors. We also simulated the procedure of adding more Cr coverages gradually to a Cr bilayer coverage. As coverages increase, the magnetic moments in the Cr interface reduce, and the collinear plateau becomes wider as coverages increase. However, the saturation fields in both the two systems are extremely high, around 10 kT.We expect that when the effect of temperature is taken into account, and in some proper systems, the saturation fields could be largely reduced to the scale that can be implemented in experiment, and our study may shed light on information storage devices with ultrahigh storage density. (orig.)

  18. The constitution and microstructure of laser surface-modified metals

    Science.gov (United States)

    Singh, Jogender

    1992-09-01

    The applications oflasers in the processing of metals, ceramics, and semiconductors range from surface glazing of thin films on semiconductors to thick surface cladding on metals. Lasers have the unique capability of rapid heating, melting, and quenching of the substrate, which results in the formation of new engineering materials with metastable microstructures. This article describes the microstructural evolution of laser-glazed and laser-clad alloys treated with a pulse or continuous-wave CO2 laser.

  19. Calculated surface-energy anomaly in the 3d metals

    DEFF Research Database (Denmark)

    Aldén, M.; Skriver, Hans Lomholt; Mirbt, S.

    1992-01-01

    Local-spin-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method have been used to calculate the surface energy of the 3d metals. The theory explains the variation of the values derived from measurements of the surface tension of liquid metals including...... the pronounced anomaly occurring between vanadium and nickel in terms of a decrease in the d contribution caused by spin polarization....

  20. Surface energies of metals in both liquid and solid states

    International Nuclear Information System (INIS)

    Aqra, Fathi; Ayyad, Ahmed

    2011-01-01

    Although during the last years one has seen a number of systematic studies of the surface energies of metals, the aim and the scientific meaning of this research is to establish a simple and a straightforward theoretical model to calculate accurately the mechanical and the thermodynamic properties of metal surfaces due to their important application in materials processes and in the understanding of a wide range of surface phenomena. Through extensive theoretical calculations of the surface tension of most of the liquid metals, we found that the fraction of broken bonds in liquid metals (f) is constant which is equal to 0.287. Using our estimated f value, the surface tension (γ m ), surface energy (γ SV ), surface excess entropy (-dγ/dT), surface excess enthalpy (H s ), coefficient of thermal expansion (α m and α b ), sound velocity (c m ) and its temperature coefficient (-dc/dT) have been calculated for more than sixty metals. The results of the calculated quantities agree well with available experimental data.

  1. Surface energies of metals in both liquid and solid states

    Energy Technology Data Exchange (ETDEWEB)

    Aqra, Fathi, E-mail: fathiaqra2009@hotmail.com [Department of Chemistry, Faculty of Science and Technology, Hebron University, P.O. Box 40, Hebron, West Bank, Palestine (Country Unknown); Ayyad, Ahmed [Department of Chemistry, Faculty of Science and Technology, Hebron University, P.O. Box 40, Hebron, West Bank, Palestine (Country Unknown)

    2011-05-15

    Although during the last years one has seen a number of systematic studies of the surface energies of metals, the aim and the scientific meaning of this research is to establish a simple and a straightforward theoretical model to calculate accurately the mechanical and the thermodynamic properties of metal surfaces due to their important application in materials processes and in the understanding of a wide range of surface phenomena. Through extensive theoretical calculations of the surface tension of most of the liquid metals, we found that the fraction of broken bonds in liquid metals (f) is constant which is equal to 0.287. Using our estimated f value, the surface tension ({gamma}{sub m}), surface energy ({gamma}{sub SV}), surface excess entropy (-d{gamma}/dT), surface excess enthalpy (H{sub s}), coefficient of thermal expansion ({alpha}{sub m} and {alpha}{sub b}), sound velocity (c{sub m}) and its temperature coefficient (-dc/dT) have been calculated for more than sixty metals. The results of the calculated quantities agree well with available experimental data.

  2. Surface element segregation and electrical conductivity of lithium layered transition-metal oxide cathode materials

    Science.gov (United States)

    Li, Guohua; Li, Qi; Li, Liping; Fan, Jianming; Ge, Qingqin; Xie, Dongjiu; Zheng, Jing; Li, Guangshe

    2018-01-01

    Surface element segregation and electric conductivity are critical in determining lithium storage ability of given cathode materials, which are poorly understood and not correlated with the structure and overall performance. Here, layered lithium transition-metal oxides, one of the state-of-the-art cathode materials for lithium ion batteries are chosen to study. A serial of LiNixCo1-2xMnxO2 samples were prepared via a solid state reaction and subsequently characterized by XRD in conjunction with structural refinement, XPS depth profiling, and AC impedance spectroscopy. Slightly different expansion rates are observed for lattice parameters (a and c/3) with varying of Ni content, which is attributed to the increase of average metal-ion radius and an increase of eg electron that enhances the columbic repulsion between transition metal and oxygen atoms. XPS depth profiling results show that surface composition is significantly deviated from bulk, in which Ni and Mn atoms tend to enrich in the surface region, while Co element is relatively deficient. Further, surface element segregation is alleviated by the increase of Ni/Mn content. Moreover, increasing the Ni/Mn content also raises the activation energy of bulk conduction.

  3. First-principles study of the alkali earth metal atoms adsorption on graphene

    International Nuclear Information System (INIS)

    Sun, Minglei; Tang, Wencheng; Ren, Qingqiang; Wang, Sake; JinYu; Du, Yanhui; Zhang, Yajun

    2015-01-01

    Graphical abstract: - Highlights: • The adsorption of Be and Mg adatoms on graphene is physisorption. • Ca, Sr, and Ba adatoms bond ionically to graphene and the most stable adsorption site for them is hollow site. • The zero band gap semiconductor graphene becomes metallic and magnetic after the adsorption of Ca, Sr, and Ba adatoms. - Abstract: Geometries, electronic structures, and magnetic properties for alkali earth metal atoms absorbed graphene have been studied by first-principle calculations. For Be and Mg atoms, the interactions between the adatom and graphene are weak van der Waals interactions. In comparison, Ca, Sr and Ba atoms adsorption on graphene exhibits strong ionic bonding with graphene. We found that these atoms bond to graphene at the hollow site with a significant binding energy and large electron transfer. It is intriguing that these adatoms may induce important changes in both the electronic and magnetic properties of graphene. Semimetal graphene becomes metallic and magnetic due to n-type doping. Detailed analysis shows that the s orbitals of these adatoms should be responsible for the arising of the magnetic moment. We believe that our results are suitable for experimental exploration and useful for graphene-based nanoelectronic and data storage.

  4. Surface energy and surface tension of liquid metal nanodrops

    Directory of Open Access Journals (Sweden)

    Shebzukhov A.A.

    2011-05-01

    Full Text Available A unitary approach has been proposed for the calculation of surface energy and surface tension of nanoparticle being in equilibrium with its saturated vapor on both flat and curved surfaces at given temperature. The final equations involve parameters dependent on the type of premelting structure: bcc, fcc or hcp.

  5. Surface energy and surface tension of liquid metal nanodrops

    Science.gov (United States)

    Shebzukhova, M. A.; Shebzukhov, A. A.

    2011-05-01

    A unitary approach has been proposed for the calculation of surface energy and surface tension of nanoparticle being in equilibrium with its saturated vapor on both flat and curved surfaces at given temperature. The final equations involve parameters dependent on the type of premelting structure: bcc, fcc or hcp.

  6. Surface energy and surface tension of liquid metal nanodrops

    OpenAIRE

    Shebzukhov A.A.; Shebzukhova M.A.

    2011-01-01

    A unitary approach has been proposed for the calculation of surface energy and surface tension of nanoparticle being in equilibrium with its saturated vapor on both flat and curved surfaces at given temperature. The final equations involve parameters dependent on the type of premelting structure: bcc, fcc or hcp.

  7. Application of wire electrodes in electric discharge machining of metal samples of reactor blocks of the operative atomic power station

    International Nuclear Information System (INIS)

    Gozhenko, S.V.

    2007-01-01

    Features of application of electroerosive methods are considered during the process of direct definition of properties of metal of the equipment of power units of the atomic power station. Results of development of a complex of the equipment for wire electric discharge machining of metal templet and its use are presented at the control of the basic metal of the main circulating pipelines over blocks of the atomic power station of Ukraine over long terms of operation

  8. Tensorial analysis of the long-range interaction between metastable alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    Santra, Robin; Greene, Chris H.

    2003-01-01

    Alkaline-earth-metal atoms in their lowest (nsnp) 3 P 2 state are exceptionally long lived and can be trapped magnetically. The nonspherical atomic structure leads to anisotropic long-range interactions between two metastable alkaline-earth-metal atoms. The anisotropy affects the rotational motion of the diatomic system and couples states of different rotational quantum numbers. This paper develops a tensorial decomposition of the most important long-range interaction operators, and a systematic inclusion of molecular rotations, in the presence of an external magnetic field. This analysis illuminates the nature of the coupling between the various degrees of freedom. The consequences are illustrated by application to a system of practical interest: metastable 88 Sr. Using atomic parameters determined in a nearly ab initio calculation, we compute adiabatic potential-energy curves. The anisotropic interatomic interaction, in combination with the applied magnetic field, is demonstrated to induce the formation of a long-range molecular potential well. This curve correlates to two fully polarized, low-field seeking atoms in a rotational s-wave state. The coupling among molecular rotational states controls the existence of the potential well, and its properties vary as a function of magnetic-field strength, thus allowing the scattering length in this state to be tuned. The scattering length of metastable 88 Sr displays a resonance at a field of 339 G

  9. Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides.

    Science.gov (United States)

    Triana, C A; Araujo, C Moyses; Ahuja, R; Niklasson, G A; Edvinsson, T

    2017-05-17

    Solid state materials with crystalline order have been well-known and characterized for almost a century while the description of disordered materials still bears significant challenges. Among these are the atomic short-range order and electronic properties of amorphous transition metal oxides [aTMOs], that have emerged as novel multifunctional materials due to their optical switching properties and high-capacity to intercalate alkali metal ions at low voltages. For decades, research on aTMOs has dealt with technological optimization. However, it remains challenging to unveil their intricate atomic short-range order. Currently, no systematic and broadly applicable methods exist to assess atomic-size structure, and since electronic localization is structure-dependent, still there are not well-established optical and electronic mechanisms for modelling the properties of aTMOs. We present state-of-the-art systematic procedures involving theory and experiment in a self-consistent computational framework to unveil the atomic short-range order and its role for the electronic properties. The scheme is applied to amorphous tungsten trioxide aWO 3 , which is the most studied electrochromic aTMO in spite of its unidentified atomic-size structure. Our approach provides a one-to-one matching of experimental data and corresponding model structure from which electronic properties can be directly calculated in agreement with the electronic transitions observed in the XANES spectra.

  10. Surface-Controlled Metal Oxide Resistive Memory

    KAUST Repository

    Ke, Jr-Jian

    2015-10-28

    To explore the surface effect on resistive random-access memory (ReRAM), the impact of surface roughness on the characteristics of ZnO ReRAM were studied. The thickness-independent resistance and the higher switching probability of ZnO ReRAM with rough surfaces indicate the importance of surface oxygen chemisorption on the switching process. Furthermore, the improvements in switching probability, switching voltage and resistance distribution observed for ReRAM with rough surfaces can be attributed to the stable oxygen adatoms under various ambience conditions. The findings validate the surface-controlled stability and uniformity of ReRAM and can serve as the guideline for developing practical device applications.

  11. First-principles studies of BN sheets with absorbed transition metal single atoms or dimers: stabilities, electronic structures, and magnetic properties.

    Science.gov (United States)

    Ma, Dongwei; Lu, Zhansheng; Ju, Weiwei; Tang, Yanan

    2012-04-11

    BN sheets with absorbed transition metal (TM) single atoms, including Fe, Co, and Ni, and their dimers have been investigated by using a first-principles method within the generalized gradient approximation. All of the TM atoms studied are found to be chemically adsorbed on BN sheets. Upon adsorption, the binding energies of the Fe and Co single atoms are modest and almost independent of the adsorption sites, indicating the high mobility of the adatoms and isolated particles to be easily formed on the surface. However, Ni atoms are found to bind tightly to BN sheets and may adopt a layer-by-layer growth mode. The Fe, Co, and Ni dimers tend to lie (nearly) perpendicular to the BN plane. Due to the wide band gap of the pure BN sheet, the electronic structures of the BN sheets with TM adatoms are determined primarily by the distribution of TM electronic states around the Fermi level. Very interesting spin gapless semiconductors or half-metals can be obtained in the studied systems. The magnetism of the TM atoms is preserved well on the BN sheet, very close to that of the corresponding free atoms and often weakly dependent on the adsorption sites. The present results indicate that BN sheets with adsorbed TM atoms have potential applications in fields such as spintronics and magnetic data storage due to the special spin-polarized electronic structures and magnetic properties they possess.

  12. Effect of component substitution on the atomic dynamics in glass-forming binary metallic melts

    Science.gov (United States)

    Nowak, B.; Holland-Moritz, D.; Yang, F.; Voigtmann, Th.; Evenson, Z.; Hansen, T. C.; Meyer, A.

    2017-08-01

    We investigate the substitution of early transition metals (Zr, Hf, and Nb) in Ni-based binary glass-forming metallic melts and the impact on structural and dynamical properties by using a combination of neutron scattering, electrostatic levitation (ESL), and isotopic substitution. The self-diffusion coefficients measured by quasielastic neutron scattering (QENS) identify a sluggish diffusion as well as an increased activation energy by almost a factor of 2 for Hf35Ni65 compared to Zr36Ni64 . This finding can be explained by the locally higher packing density of Hf atoms in Hf35Ni65 compared to Zr atoms in Zr36Ni64 , which has been derived from interatomic distances by analyzing the measured partial structure factors. Furthermore, QENS measurements of liquid Hf35Ni65 prepared with 60Ni , which has a vanishing incoherent scattering cross section, have demonstrated that self-diffusion of Hf is slowed down compared to the concentration weighted self-diffusion of Hf and Ni. This implies a dynamical decoupling between larger Hf and smaller Ni atoms, which can be related to a saturation effect of unequal atomic nearest-neighbor pairs, that was observed recently for Ni-rich compositions in Zr-Ni metallic melts. In order to establish a structure-dynamics relation, measured partial structure factors have been used as an input for mode-coupling theory (MCT) of the glass transition to calculate self-diffusion coefficients for the different atomic components. Remarkably, MCT can reproduce the increased activation energy for Hf35Ni65 as well as the dynamical decoupling between Hf and Ni atoms.

  13. Adsorption of oxygen atom on MoSi{sub 2} (110) surface

    Energy Technology Data Exchange (ETDEWEB)

    Sun, S.P., E-mail: sunshunping@jsut.edu.cn [School of Materials Engineering, Jiangsu University of Technology, Changzhou 213001 (China); Li, X.P.; Wang, H.J. [School of Materials Engineering, Jiangsu University of Technology, Changzhou 213001 (China); Jiang, Y., E-mail: yjiang@csu.edu.cn [School of Materials Science and Engineering, and Key Laboratory for Non-ferrous Materials of Ministry of Education, Central South University, Changsha 410083 (China); Yi, D.Q. [School of Materials Science and Engineering, and Key Laboratory for Non-ferrous Materials of Ministry of Education, Central South University, Changsha 410083 (China)

    2016-09-30

    Highlights: • The adsorption of oxygen atom on MoSi{sub 2} (110) surface was studied systematically. • The stability of MoSi{sub 2} low-index surfaces was also investigated. • The preference adsorption site of MoSi{sub 2} (110) surface for oxygen atom was H site. - Abstract: The adsorption energy, structural relaxation and electronic properties of oxygen atom on MoSi{sub 2} (110) surface have been investigated by first-principles calculations. The energetic stability of MoSi{sub 2} low-index surfaces was analyzed, and the results suggested that MoSi{sub 2} (110) surface had energetically stability. The site of oxygen atom adsorbed on MoSi{sub 2} (110) surface were discussed, and the results indicated that the preference adsorption site of MoSi{sub 2} (110) surface for oxygen atom was H site (hollow position). Our calculated work should help to understand further the interaction between oxygen atoms and MoSi{sub 2} surfaces.

  14. Methanol Oxidation on Model Elemental and Bimetallic Transition Metal Surfaces

    DEFF Research Database (Denmark)

    Tritsaris, G. A.; Rossmeisl, J.

    2012-01-01

    Direct methanol fuel cells are a key enabling technology for clean energy conversion. Using density functional theory calculations, we study the methanol oxidation reaction on model electrodes. We discuss trends in reactivity for a set of monometallic and bimetallic transition metal surfaces, flat...... sites on the surface and to screen for novel bimetallic surfaces of enhanced activity. We suggest platinum copper surfaces as promising anode catalysts for direct methanol fuel cells....

  15. Core distortions in metal atoms and the use of effective core potentials

    Science.gov (United States)

    Bader, Richard F. W.; Gillespie, Ronald J.; Martín, Fernando

    1998-07-01

    The recent experimental determination of the geometry of Ti(CH 3) 2Cl 2 shows it to be inconsistent with the VSEPR model, a result not uncommon for molecules containing transition metal atoms. The valence shell charge concentrations (CCs) that appear as maxima in L( r)=-∇ 2ρ( r), provide a physical basis for the VSEPR model of molecular geometry for main group molecules. The same model accounts for the geometry of transition metal molecules with the proviso that the CCs are formed within the outer shell of the core of the metal atom, as defined by the shell structure of L( r). This observation appears to be in conflict with calculations for Ti(CH 3) 2Cl 2 showing that its geometry can be predicted using an effective core potential for the metal atom, a procedure that would appear to preclude the presence of core distortions. The apparent contradiction is resolved by distinguishing between the definition of the core using L( r) and one based on the orbital model.

  16. Phonon Contribution to Thermal Boundary Conductance at Metal Interfaces Using Embedded Atom Method Simulations

    Science.gov (United States)

    Salaway, R. N.; Hopkins, P. E.; Norris, P. M.; Stevens, R. J.

    2008-12-01

    The phonon contribution to the thermal boundary conductance (TBC) at metal-metal interfaces is difficult to study experimentally, and it is typically considered negligible. In this study, molecular dynamics simulations (MDS), employing an embedded atom method (EAM) potential, are performed to study the phonon contribution to thermal transport across an Al-Cu interface. The embedded atom method provides a realistic model of atomic behavior in metals, while suppressing the effect on conduction electrons. In this way, measurements on the phonon system may be observed that would otherwise be dominated by the electron contribution in experimental methods. The relative phonon contribution to the TBC is calculated by comparing EAM results to previous experimental results which include both electron and phonon contributions. It is seen from the data that the relative phonon contribution increases with decreasing temperature, possibly accounting for more than half the overall TBC at temperatures below 100 K. These results suggest that neglect of interfacial phonon transport may not be a valid assumption at low temperatures, and may have implications in the future development of TBC models for metal interfaces.

  17. Chemical bonding of water to metal surfaces studied with core-level spectroscopies

    International Nuclear Information System (INIS)

    Schiros, T.; Andersson, K.J.; Pettersson, L.G.M.; Nilsson, A.; Ogasawara, H.

    2010-01-01

    The nature of the contact layer of water on surfaces is of relevance for many practical fields, including corrosion, electrochemistry, environmental science and heterogeneous catalysis. Here we focus on the geometric and electronic structure of the water contact layer on transition metal surfaces and the interaction between the water monolayer and the surface. By combining synchrotron radiation-based X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS) and X-ray emission spectroscopy (XES) techniques with density functional theory (DFT) computational methods we obtain element-specific information on the partial local density of states, local atomic structure, geometrical parameters and molecular orientation, allowing general principles for water-metal interaction to be derived.

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

    Energy Technology Data Exchange (ETDEWEB)

    Thaemer, Martin Georg

    2012-03-08

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

  19. Screened Coulomb interactions in metallic alloys. I. Universal screening in the atomic-sphere approximation

    DEFF Research Database (Denmark)

    Ruban, Andrei; Skriver, Hans Lomholt

    2002-01-01

    We have used the locally self-consistent Green's-function (LSGF) method in supercell calculations to establish the distribution of the net charges assigned to the atomic spheres of the alloy components in metallic alloys with different compositions and degrees of order. This allows us to determine......-site local interaction zone. We demonstrate that the basic mechanism that governs the charge distribution is the screening of the net charges of the alloy components that makes the direct Coulomb interactions short ranged. In the atomic-sphere approximation, this screening appears to be almost independent...

  20. Atomic-Scale Tuning of Layered Binary Metal Oxides for High Temperature Moving Assemblies

    Science.gov (United States)

    2015-06-01

    AFRL-OSR-VA-TR-2015-0166 Atomic-Scale Tuning of Layered Binary Metal OxideS ASHLIE MARTINI UNIVERSITY OF CALIFORNIA MERCED Final Report 06/01/2015...TASK NUMBER 5f.  WORK UNIT NUMBER 7.  PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) UNIVERSITY OF CALIFORNIA MERCED 5200 N LAKE RD MERCED , CA 95343...Organization / Institution name University of California Merced Grant/Contract Title The full title of the funded effort. Atomic-scale Tuning of Layered Binary

  1. Exploiting flow Injection and sequential injection schemes for trace metal determinations by electrothermal atomic absorption spectrometry

    DEFF Research Database (Denmark)

    Hansen, Elo Harald

    Determination of low or trace-level amounts of metals by electrothermal atomic absorption spectrometry (ETAAS) often requires the use of suitable preconcentration and/or separation procedures in order to attain the necessary sensitivity and selectivity. Such schemes are advantageously executed...... by superior performance and versatility. In fact, two approaches are conceivable: The analyte-loaded ion-exchange beads might either be transported directly into the graphite tube where they are pyrolized and the measurand is atomized and quantified; or the loaded beads can be eluted and the eluate forwarded...

  2. MD simulation of atomic displacements in metals and metallic bilayers under low energy ion bombardment at 300 K

    International Nuclear Information System (INIS)

    Kornich, G.V.; Betz, G.; Bazhin, A.I.

    1999-01-01

    MD simulations of 100 eV Ar ion bombardment of (1 0 0) Ni and Al as well as Al/Ni bilayer crystals at 300 K have been performed and compared to previous calculations at 0 K. The Al/Ni bilayer crystal consisted of one Al layer on a (1 0 0) Ni substrate. Sputtering yields for Ni and Al/Ni show no temperature dependence, while for Al a pronounced increase with temperature was observed. The contributions of different mechanisms to the production of surface and bulk defects are discussed. The mean square displacement (MSD) of atoms is in all cases larger at 300 K as compared to 0 K. The larger MSD at 300 K is mainly due to an increase in lateral (perpendicular to the ion beam) motion of displaced atoms. Similar the number of atomic jumps, in which an atom leaves its original Wigner-Seitz cell, increases in all cases with temperature. For the pure elements the production of bulk vacancies and interstitials decreases with temperature, but the number of surface vacancies and ad-atoms increases with temperature. For the bilayer system practically no temperature dependence for defects was observed

  3. A comparison of surface properties of metallic thin film photocathodes

    CERN Document Server

    Mistry, Sonal; Valizadeh, Reza; Jones, L.B; Middleman, Keith; Hannah, Adrian; Militsyn, B.L; Noakes, Tim

    2017-01-01

    In this work the preparation of metal photocathodes by physical vapour deposition magnetron sputtering has been employed to deposit metallic thin films onto Cu, Mo and Si substrates. The use of metallic cathodes offers several advantages: (i) metal photocathodes present a fast response time and a relative insensitivity to the vacuum environment (ii) metallic thin films when prepared and transferred in vacuum can offer smoother and cleaner emitting surfaces. The photocathodes developed here will ultimately be used in S-band Normal Conducting RF (NCRF) guns such as that used in VELA (Versatile Electron Linear Accelerator) and the proposed CLARA (Compact Linear Accelerator for Research and Applications) Free Electron Laser test facility. The samples grown on Si substrates were used to investigate the morphology and thickness of the film. The samples grown onto Cu and Mo substrates were analysed and tested as photocathodes in a surface characterisation chamber, where X-Ray Photoelectron spectroscopy (XPS) was emp...

  4. Influence of surface hydroxylation on the Ru atom diffusion on the ZrO2(101) surface: A DFT study

    Science.gov (United States)

    Tosoni, Sergio; Pacchioni, Gianfranco

    2017-10-01

    The adsorption and diffusion of ruthenium adatoms on the (101) surface of tetragonal zirconia was studied by means of periodic Density Functional Theory (PBE+U) calculations. The surface termination has a decisive role in determining the diffusion capability of the adsorbed Ru atoms. On the defect-free and fully dehydroxylated surface, Ru adatoms have several stable adsorption sites with adsorption energies as large as 2.5-2.9 eV However, the kinetic diffusion barriers between adjacent adsorption sites are around 0.5-0.6 eV, indicating a rather fast diffusion process. Surface oxygen vacancies, if present, strongly bind ruthenium adatoms and act as nucleation sites. On hydroxylated surfaces, the adsorption energy of Ru atoms is comparable to the dehydroxylated case, but the kinetic barriers for diffusion are remarkably higher, thus indicating that adsorbed species are less mobile in presence of surface OH groups. The effect is more pronounced for high concentrations of OH groups, since this results in hydrogen bonded hydroxyl units that further limit the diffusion process. These results indicate a possible way to increase the life-time of Rusbnd ZrO2 heterogeneous catalysts by tuning the level of surface hydroxylation, in order to slow down sintering of metal particles via Ostwald ripening process.

  5. New bonding configuration on Si(111) and Ge(111) surfaces induced by the adsorption of alkali metals

    DEFF Research Database (Denmark)

    Lottermoser, L.; Landemark, E.; Smilgies, D.M.

    1998-01-01

    The structure of the (3×1) reconstructions of the Si(111) and Ge(111) surfaces induced by adsorption of alkali metals has been determined on the basis of surface x-ray diffraction and low-energy electron diffraction measurements and density functional theory. The (3×1) surface results primarily f...... from the substrate reconstruction and shows a new bonding configuration consisting of consecutive fivefold and sixfold Si (Ge) rings in 〈11̅ 0〉 projection separated by channels containing the alkali metal atoms. © 1998 The American Physical Society......The structure of the (3×1) reconstructions of the Si(111) and Ge(111) surfaces induced by adsorption of alkali metals has been determined on the basis of surface x-ray diffraction and low-energy electron diffraction measurements and density functional theory. The (3×1) surface results primarily...

  6. Formation and structural phase transition in Co atomic chains on a Cu(775) surface

    International Nuclear Information System (INIS)

    Syromyatnikov, A. G.; Kabanov, N. S.; Saletsky, A. M.; Klavsyuk, A. L.

    2017-01-01

    The formation of Co atomic chains on a Cu(775) surface is investigated by the kinetic Monte Carlo method. It is found that the length of Co atomic chains formed as a result of self-organization during epitaxial growth is a random quantity and its mean value depends on the parameters of the experiment. The existence of two structural phases in atomic chains is detected using the density functional theory. In the first phase, the separations between an atom and its two nearest neighbors in a chain are 0.230 and 0.280 nm. In the second phase, an atomic chain has identical atomic spacings of 0.255 nm. It is shown that the temperature of the structural phase transition depends on the length of the atomic chain.

  7. Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Chohan, Urslaan K.; Jimenez-Melero, Enrique [School of Materials, The University of Manchester, Manchester M13 9PL (United Kingdom); Dalton Cumbrian Facility, The University of Manchester, Moor Row CA24 3HA (United Kingdom); Koehler, Sven P.K., E-mail: sven.koehler@manchester.ac.uk [Dalton Cumbrian Facility, The University of Manchester, Moor Row CA24 3HA (United Kingdom); School of Chemistry, The University of Manchester, Manchester M13 9PL (United Kingdom); Photon Science Institute, The University of Manchester, Manchester M13 9PL (United Kingdom)

    2016-11-30

    Highlights: • Potential energy surfaces for H diffusion on Fe(110) calculated. • Full vibrational analysis of surface modes performed. • Vibrational analysis establishes lb site as a transition state to the 3f site. • Pronounced buckling observed in the Fe surface layer. - Abstract: We have computed adsorption energies, vibrational frequencies, surface relaxation and buckling for hydrogen adsorbed on a body-centred-cubic Fe(110) surface as a function of the degree of H coverage. This adsorption system is important in a variety of technological processes such as the hydrogen embrittlement in ferritic steels, which motivated this work, and the Haber–Bosch process. We employed spin-polarised density functional theory to optimise geometries of a six-layer Fe slab, followed by frozen mode finite displacement phonon calculations to compute Fe–H vibrational frequencies. We have found that the quasi-threefold (3f) site is the most stable adsorption site, with adsorption energies of ∼3.0 eV/H for all coverages studied. The long-bridge (lb) site, which is close in energy to the 3f site, is actually a transition state leading to the stable 3f site. The calculated harmonic vibrational frequencies collectively span from 730 to 1220 cm{sup −1}, for a range of coverages. The increased first-to-second layer spacing in the presence of adsorbed hydrogen, and the pronounced buckling observed in the Fe surface layer, may facilitate the diffusion of hydrogen atoms into the bulk, and therefore impact the early stages of hydrogen embrittlement in steels.

  8. Direct NO decomposition over stepped transition-metal surfaces

    DEFF Research Database (Denmark)

    Falsig, Hanne; Bligaard, Thomas; Christensen, Claus H.

    2007-01-01

    We establish the full potential energy diagram for the direct NO decomposition reaction over stepped transition-metal surfaces by combining a database of adsorption energies on stepped metal surfaces with known Bronsted-Evans-Polanyi (BEP) relations for the activation barriers of dissociation...... of diatomic molecules over stepped transition- and noble-metal surfaces. The potential energy diagram directly points to why Pd and Pt are the best direct NO decomposition catalysts among the 3d, 4d, and 5d metals. We analyze the NO decomposition reaction in terms of a Sabatier-Gibbs-type analysis, and we...... demonstrate that this type of analysis yields results that to within a surprisingly small margin of error are directly proportional to the measured direct NO decomposition over Ru, Rh, Pt, Pd, Ag, and An. We suggest that Pd, which is a better catalyst than Pt under the employed reaction conditions...

  9. Analysis of atomic mobility in a Cu38Zr46Ag8Al8 bulk metallic glass

    International Nuclear Information System (INIS)

    Qiao, J.C.; Pelletier, J.M.

    2013-01-01

    Highlights: ► Atomic mobility in Cu 38 Zr 46 Ag 8 Al 8 bulk metallic glass have been investigated by DMA. ► Loss factor is directly connected to the energy lost during application of the stress. ► Structural relaxation and crystallization induces a decrease of the atomic mobility. ► The concentration of quasi-point defects links to atomic mobility in metallic glasses. - Abstract: Atomic mobility in as-cast and annealed Cu 38 Zr 46 Ag 8 Al 8 bulk metallic glass samples is analyzed by performing dynamic mechanical analysis. The loss factor is directly connected to the energy lost during application of the stress. Structural relaxation process and crystallization lead to a decrease of the atomic mobility in the bulk metallic glass. A physical model, based on the concept of quasi point defects is introduced, to describe the atomic mobility. Movements in amorphous materials are correlated. The correlation factor χ reflects the atomic mobility in bulk metallic glasses: structural relaxation and crystallization lead to a decrease of χ, implying the reduction of atomic mobility. The evolution of elastic, visco-elastic and viscoplastic components after structural relaxation and partial crystallization state during the mechanical response has been obtained. Compared with as-cast state, structural relaxation induced an increase of elastic component and a decrease of visco-elastic component in the metallic glass.

  10. Investigation of anti-Relaxation coatings for alkali-metal vapor cells using surface science techniques

    Energy Technology Data Exchange (ETDEWEB)

    Seltzer, S. J.; Michalak, D. J.; Donaldson, M. H.; Balabas, M. V.; Barber, S. K.; Bernasek, S. L.; Bouchiat, M.-A.; Hexemer, A.; Hibberd, A. M.; Jackson Kimball, D. F.; Jaye, C.; Karaulanov, T.; Narducci, F. A.; Rangwala, S. A.; Robinson, H. G.; Shmakov, A. K.; Voronov, D. L.; Yashchuk, V. V.; Pines, A.; Budker, D.

    2010-10-11

    Many technologies based on cells containing alkali-metal atomic vapor benefit from the use of antirelaxation surface coatings in order to preserve atomic spin polarization. In particular, paraffin has been used for this purpose for several decades and has been demonstrated to allow an atom to experience up to 10?000 collisions with the walls of its container without depolarizing, but the details of its operation remain poorly understood. We apply modern surface and bulk techniques to the study of paraffin coatings in order to characterize the properties that enable the effective preservation of alkali spin polarization. These methods include Fourier transform infrared spectroscopy, differential scanning calorimetry, atomic force microscopy, near-edge x-ray absorption fine structure spectroscopy, and x-ray photoelectron spectroscopy. We also compare the light-induced atomic desorption yields of several different paraffin materials. Experimental results include the determination that crystallinity of the coating material is unnecessary, and the detection of C=C double bonds present within a particular class of effective paraffin coatings. Further study should lead to the development of more robust paraffin antirelaxation coatings, as well as the design and synthesis of new classes of coating materials.

  11. Fabrication of metallic single electron transistors featuring plasma enhanced atomic layer deposition of tunnel barriers

    Science.gov (United States)

    Karbasian, Golnaz

    lithography and lift-off, while atomic layer deposition provides precise control over the thickness of the tunnel barrier and significantly increases the choices for barrier materials. As described below in detail, the fabrication of ultra-thin (~1nm) tunnel transparent barriers with PEALD is in fact challenging; we demonstrate that in fabrication of SETs with PEALD to form the barrier in the Ni-insulator-Ni tunnel junctions, additional NiO layers are parasitically formed in the Ni layers that form the top and bottom electrodes of the tunnel junctions. The NiO on the bottom electrode is formed due to oxidizing effect of the O 2 plasma used in the PEALD process, while the NiO on the bottom of the top electrode is believed to form during the metal deposition due to oxygen-containing contaminants on the surface of the deposited tunnel barrier. We also show that due to the presence of these surface parasitic layers of NiO, the resistance of Ni-insulator-Ni tunnel junctions is drastically increased. Moreover, the transport mechanism is changed from quantum tunneling through the dielectric barrier to one consistent with the tunnel barrier in series with compound layers of NiO and possibly, NiSixOy. The parasitic component in the tunnel junctions results in conduction freeze-out at low temperatures, deviation of junction parameters from ideal model, and excessive noise in the device. The reduction of NiO to Ni is therefore necessary to restore the metal-insulator-metal structure of the junctions. We have studied forming gas anneal as well as H2 plasma treatment as techniques to reduce the NiO layers that are parasitically formed in the junctions. Using either of these two techniques, we reduced the NiO formed on the island after being covered with the PEALD dielectric and before defining the top source and drain. Later, the NiO formed on the bottom of the source/drain is reduced during a second reducing step after the source/drain are formed on the tunnel barrier. Electrical

  12. Passivation of metal surface states: microscopic origin for uniform monolayer graphene by low temperature chemical vapor deposition.

    Science.gov (United States)

    Jeon, Insu; Yang, Heejun; Lee, Sung-Hoon; Heo, Jinseong; Seo, David H; Shin, Jaikwang; Chung, U-In; Kim, Zheong Gou; Chung, Hyun-Jong; Seo, Sunae

    2011-03-22

    Scanning tunneling microscopy (STM) and density functional theory (DFT) calculations were used to investigate the surface morphology and electronic structure of graphene synthesized on Cu by low temperature chemical vapor deposition (CVD). Periodic line patterns originating from the arrangements of carbon atoms on the Cu surface passivate the interaction between metal substrate and graphene, resulting in flawless inherent graphene band structure in pristine graphene/Cu. The effective elimination of metal surface states by the passivation is expected to contribute to the growth of monolayer graphene on Cu, which yields highly enhanced uniformity on the wafer scale, making progress toward the commercial application of graphene.

  13. An Analytical Model for Adsorption and Diffusion of Atoms/Ions on Graphene Surface

    Directory of Open Access Journals (Sweden)

    Yan-Zi Yu

    2015-01-01

    Full Text Available Theoretical investigations are made on adsorption and diffusion of atoms/ions on graphene surface based on an analytical continuous model. An atom/ion interacts with every carbon atom of graphene through a pairwise potential which can be approximated by the Lennard-Jones (L-J potential. Using the Fourier expansion of the interaction potential, the total interaction energy between the adsorption atom/ion and a monolayer graphene is derived. The energy-distance relationships in the normal and lateral directions for varied atoms/ions, including gold atom (Au, platinum atom (Pt, manganese ion (Mn2+, sodium ion (Na1+, and lithium-ion (Li1+, on monolayer graphene surface are analyzed. The equilibrium position and binding energy of the atoms/ions at three particular adsorption sites (hollow, bridge, and top are calculated, and the adsorption stability is discussed. The results show that H-site is the most stable adsorption site, which is in agreement with the results of other literatures. What is more, the periodic interaction energy and interaction forces of lithium-ion diffusing along specific paths on graphene surface are also obtained and analyzed. The minimum energy barrier for diffusion is calculated. The possible applications of present study include drug delivery system (DDS, atomic scale friction, rechargeable lithium-ion graphene battery, and energy storage in carbon materials.

  14. Atomic and electronic structures of novel silicon surface structures

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.H. Jr.

    1997-03-01

    The modification of silicon surfaces is presently of great interest to the semiconductor device community. Three distinct areas are the subject of inquiry: first, modification of the silicon electronic structure; second, passivation of the silicon surface; and third, functionalization of the silicon surface. It is believed that surface modification of these types will lead to useful electronic devices by pairing these modified surfaces with traditional silicon device technology. Therefore, silicon wafers with modified electronic structure (light-emitting porous silicon), passivated surfaces (H-Si(111), Cl-Si(111), Alkyl-Si(111)), and functionalized surfaces (Alkyl-Si(111)) have been studied in order to determine the fundamental properties of surface geometry and electronic structure using synchrotron radiation-based techniques.

  15. Surface structure of polymers and their model compounds observed by atomic force microscopy

    NARCIS (Netherlands)

    Stocker, W.; Bickmann, B.; Magonov, S.N.; Cantow, H.J.; Lotz, B.; Wittmann, J.C.; Moller, M.; Möller, M.

    1992-01-01

    Results of atomic force microscopy (AFM) of normal alkanes, polyethylene, isotactic polypropylene and of a diblock copolymer are presented. Various types of surfaces - naturally and epitaxially grown on different substrates - have been examined from hundreds of nanometers down to the atomic scale.

  16. Noncontact AFM Imaging of Atomic Defects on the Rutile TiO2 (110) Surface

    DEFF Research Database (Denmark)

    Lauritsen, Jeppe Vang

    2015-01-01

    The atomic force microscope (AFM) operated in the noncontact mode (nc-AFM) offers a unique tool for real space, atomic-scale characterisation of point defects and molecules on surfaces, irrespective of the substrate being electrically conducting or non-conducting. The nc-AFM has therefore in rece...

  17. Leidenfrost point reduction on micropatterned metallic surfaces.

    Science.gov (United States)

    del Cerro, Daniel Arnaldo; Marín, Alvaro G; Römer, Gertwillem R B E; Pathiraj, B; Lohse, Detlef; Huis in 't Veld, Albertus J

    2012-10-23

    Droplets are able to levitate when deposited over a hot surface exceeding a critical temperature. This is known as the Leidenfrost effect. This phenomenon occurs when the surface is heated above the so-called Leidenfrost point (LFP), above which the vapor film between the droplet and hot surface is able to levitate the droplet. Such a critical temperature depends on several factors. One of the most studied parameters has been the surface roughness. Almost all of the experimental studies in the literature have concluded that the LFP increases with the roughness. According to these results, it seems that the roughness is detrimental for the stability of the vapor film. In contrast with these results, we present here a micropatterned surface that significantly reduces the LFP. The temperature increase, relative to the boiling point, required to reach the LFP is 70% lower than that on the flat surface. The reasons for such an effect are qualitatively and quantitatively discussed with a simple semiempirical model. This result can be relevant to save energy in applications that take advantage of the Leidenfrost effect for drop control or drag reduction.

  18. Spectra of matrix isolated metal atoms and clusters. [In rare gases

    Energy Technology Data Exchange (ETDEWEB)

    Meyer, B.

    1977-09-30

    The matrix isolation spectra of all of the 40 presently known atomic metal species show strong matrix effects. The transition energies are increased, and the bands are broad and exhibit splitting of sublevels which are degenerate in the gas phase. Several models have been proposed for splitting of levels, but basic effects are not yet understood, and spectra cannot be predicted, yet it is possible to correlate gas phase and matrix in many of the systems. Selective production of diatomics and clusters via thermal and optical annealing of atomic species can be monitored by optical spectra, but yields spectroscopically complex systems which, however, especially in the case of transition metals, can be used as precursors in novel chemical reactions. A combination of absorption, emission, ir, Raman, ESR, and other methods is now quickly yielding data which will help correlate the increasing wealth of existing data. 55 references, 6 figures.

  19. Experimental study on the surface characteristics of Pd-based bulk metallic glass

    International Nuclear Information System (INIS)

    Zhang, Xiang; Sun, Bingli; Zhao, Na; Li, Qian; Hou, Jianhua; Feng, Weina

    2014-01-01

    Highlights: • Wetting behavior of four polymer melts on Pd-based bulk metallic glass was investigated. • From results, in general, the contact angle of polymer on Pd-based BMG decreases with temperature increasing. • We find a critical temperature for each polymer, above this temperature, contact angle on Pd-based BMG does not decrease with temperature increasing. • Surface free energy of Pd-based BMG was estimated by Owens–Wendt method. - Abstract: The metallic glass has many unique and desirable physical and chemical characteristics for their long-range disordered atomic structure, among them the interfacial properties of the metallic glasses are crucial for their applications and manufacturing. In this work, the contact wetting angles between the polymer melts and Pd 40 Cu 30 Ni 10 P 20 bulk metallic glass (Pd-BMG) with four kinds of roughness were analyzed. Experiments show the order of four polymers wettability on Pd-BMG was PP > HDPE > COC > PC. The surface free energy of Pd-BMG was estimated by Owens–Wendt method using the contact angles of three testing liquids. Neumann method was also used to further evidence the surface free energy of Pd-BMG comparing with PTFE, mold steels NAK80 and LKM2343ESR. The results provide theoretical and technical supports for the fabrication of metallic glass micro mold and the parameter optimization of polymer micro injection molding

  20. Electronic relaxation dynamics of a metal atom deposited on argon cluster

    International Nuclear Information System (INIS)

    Awali, Slim

    2014-01-01

    This thesis is a study on the interaction between electronically excited atomic states and a non-reactive environment. We have theoretically and experimentally studied situations where a metal atom (Ba or K) is placed in a finite size environment (argon cluster). The presence of the medium affects the electronic levels of the atom. On the other side, the excitation of the atom induces a relaxation dynamics of the electronic energy through the deformation of the cluster. The experimental part of this work focuses on two aspects: the spectroscopy and the dynamics. In both cases a first laser electronically excites the metal atom and the second ionizes the excited system. The observable is the photoelectron spectrum recorded after photoionization and possibly information on the photoion which are also produced. This pump/probe technique, with also two lasers, provide the ultrafast dynamic when the lasers pulses used are of ultrashort (60 fs). The use of nanosecond lasers leads to resonance spectroscopic measurement, unresolved temporally, which give information on the position of the energy levels of the studied system. From a theoretical point-of-view, the excited states of M-Ar n were calculated at the ab initio level, using large core pseudo-potential to limit the active electrons of the metal to valence electrons. The study of alkali metals (potassium) is especially well adapted to this method since only one electron is active. The ab-initio calculation and a Monte-Carlo simulation where coupled to optimize the geometry of the KAr n (n = 1-10) cluster when K is in the ground state of the neutral and the ion, or excited in the 4p or 5s state. Calculations were also conducted in collaboration with B. Gervais (CIMAP, Caen) on KAr n clusters having several tens of argon atoms. Absorption spectra were also calculated. From an experimental point-of-view, we were able to characterize the excited states of potassium and barium perturbed by the clusters. In both cases a

  1. Optical exploration of micro/nanoscale irregularities created on metallic surfaces by femtosecond laser irradiation

    Science.gov (United States)

    Ahmadi Rashtabadi, H.; Mollabashi, M.; Razi, S.

    2017-06-01

    In this paper, we suggest a direct method based on light scattering and Beckmann formulation for the coarse surface RMS roughness and correlation length measurements. Metallic steel samples irradiated under controlled interaction conditions with ultrafast femtosecond laser system are selected as the random rough surfaces for investigation. Stabilized low-intensity He-Ne laser and an appropriate power meter are selected as the main elements of the experimental measurement probe. The light source and detector are located symmetrically around the surface normal and the reflected light is collected to be used in Beckmann formulation. In this regard, the dependency of the surface scattering to the illumination angle is also investigated. Atomic Force Microscopy and Scanning Electron Microscopy are utilized as standard common methods to extract the surface features and check the reliability of the theoretical approach.

  2. Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles

    Science.gov (United States)

    Chohan, Urslaan K.; Jimenez-Melero, Enrique; Koehler, Sven P. K.

    2016-11-01

    We have computed adsorption energies, vibrational frequencies, surface relaxation and buckling for hydrogen adsorbed on a body-centred-cubic Fe(110) surface as a function of the degree of H coverage. This adsorption system is important in a variety of technological processes such as the hydrogen embrittlement in ferritic steels, which motivated this work, and the Haber-Bosch process. We employed spin-polarised density functional theory to optimise geometries of a six-layer Fe slab, followed by frozen mode finite displacement phonon calculations to compute Fe-H vibrational frequencies. We have found that the quasi-threefold (3f) site is the most stable adsorption site, with adsorption energies of ∼3.0 eV/H for all coverages studied. The long-bridge (lb) site, which is close in energy to the 3f site, is actually a transition state leading to the stable 3f site. The calculated harmonic vibrational frequencies collectively span from 730 to 1220 cm-1, for a range of coverages. The increased first-to-second layer spacing in the presence of adsorbed hydrogen, and the pronounced buckling observed in the Fe surface layer, may facilitate the diffusion of hydrogen atoms into the bulk, and therefore impact the early stages of hydrogen embrittlement in steels.

  3. Formation of carbonated hydroxyapatite films on metallic surfaces using dihexadecyl phosphate-LB film as template.

    Science.gov (United States)

    de Souza, Israel D; Cruz, Marcos A E; de Faria, Amanda N; Zancanela, Daniela C; Simão, Ana M S; Ciancaglini, Pietro; Ramos, Ana P

    2014-06-01

    Hydroxyapatite serves as a bioactive material for biomedical purposes, because it shares similarities with the inorganic part of the bone. However, how this material deposits on metallic surfaces using biomimetic matrices remains unclear. In this study, we deposited dihexadecyl phosphate, a phospholipid that bears a simple chemical structure, on stainless steel and titanium surfaces using the Langmuir-Blodgett (LB) technique; we employed the resulting matrix to grow carbonated hydroxyapatite. We obtained the calcium phosphate coating via a two-step process: we immersed the surfaces modified with the LB films into phosphate buffer, and then, we exposed the metal to a solution that simulated the concentration of ions in the human plasma. The latter step generated carbonated hydroxyapatite, the same mineral existing in the bone. The free energy related to the surface roughness and composition increased after we modified the supports. We investigated the film morphology by scanning electron and atomic force microscopies and determined surface composition by infrared spectroscopy and energy dispersive X-ray. We also studied the role of the surface roughness and the surface chemistry on cell viability. The surface-modified Ti significantly increased osteoblastic cells proliferation, supporting the potential use of these surfaces as osteogenic materials. Copyright © 2014 Elsevier B.V. All rights reserved.

  4. Optical emission spectroscopy of metal-halide lamps: Radially resolved atomic state distribution functions of Dy and Hg

    Science.gov (United States)

    Nimalasuriya, T.; Flikweert, A. J.; Stoffels, W. W.; Haverlag, M.; van der Mullen, J. J. A. M.; Pupat, N. B. M.

    2006-03-01

    Absolute line intensity measurements are performed on a metal-halide lamp. Several transitions of atomic and ionic Dy and atomic Hg are measured at different radial positions from which we obtain absolute atomic and ionic Dy intensity profiles. From these profiles we construct the radially resolved atomic state distribution function (ASDF) of the atomic and ionic Dy and the atomic Hg. From these ASDFs several quantities are determined as functions of radial position, such as the (excitation) temperature, the ion ratio Hg+/Dy+, the electron density, the ground state, and the total density of Dy atoms and ions. Moreover, these ASDFs give us insight about the departure from equilibrium. The measurements show a hollow density profile for the atoms and the ionization of atoms in the center. In the outer parts of the lamp molecules dominate.

  5. Atomic species recognition on oxide surfaces using low temperature scanning probe microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Zong Min, E-mail: mzmncit@163.com [National Key Laboratory for Electronic Measurement Technology, North University of China, Taiyuan, 030051 (China); Key Laboratory of Instrumentation Science & Dynamic Measurement, North University of China, Ministry of Education, Taiyuan, 030051 (China); School of Instrument and Electronics, North University of China, Taiyuan, 030051 (China); Shi, Yun Bo; Mu, Ji Liang; Qu, Zhang; Zhang, Xiao Ming; Qin, Li [National Key Laboratory for Electronic Measurement Technology, North University of China, Taiyuan, 030051 (China); Key Laboratory of Instrumentation Science & Dynamic Measurement, North University of China, Ministry of Education, Taiyuan, 030051 (China); School of Instrument and Electronics, North University of China, Taiyuan, 030051 (China); Liu, Jun, E-mail: liuj@nuc.edu.cn [National Key Laboratory for Electronic Measurement Technology, North University of China, Taiyuan, 030051 (China); Key Laboratory of Instrumentation Science & Dynamic Measurement, North University of China, Ministry of Education, Taiyuan, 030051 (China); School of Instrument and Electronics, North University of China, Taiyuan, 030051 (China)

    2017-02-01

    Highlights: • The coexisted phase of p(2 × 1)and c(6 × 2) on Cu(110)-O surface using AFM under UHV at low temperature. • Two different c(6 × 2) phase depending on the status of the tip apex. • Electronic state of tip seriously effect the resolution and stability of the sample surface. - Abstract: In scanning probe microscopy (SPM), the chemical properties and sharpness of the tips of the cantilever greatly influence the scanning of a sample surface. Variation in the chemical properties of the sharp tip apex can induce transformation of the SPM images. In this research, we explore the relationship between the tip and the structure of a sample surface using dynamic atomic force microscopy (AFM) on a Cu(110)-O surface under ultra-high vacuum (UHV) at low temperature (78 K). We observed two different c(6 × 2) phase types in which super-Cu atoms show as a bright spot when the tip apex is of O atoms and O atoms show as a bright spot when the tip apex is of Cu atoms. We also found that the electronic state of the tip has a serious effect on the resolution and stability of the sample surface, and provide an explanation for these phenomena. This technique can be used to identify atom species on sample surfaces, and represents an important development in the SPM technique.

  6. Beating Homogeneous Nucleation and Tuning Atomic Ordering in Glass-Forming Metals by Nanocalorimetry.

    Science.gov (United States)

    Zhao, Bingge; Yang, Bin; Abyzov, Alexander S; Schmelzer, Jürn W P; Rodríguez-Viejo, Javier; Zhai, Qijie; Schick, Christoph; Gao, Yulai

    2017-12-13

    In this paper, the amorphous Ce 68 Al 10 Cu 20 Co 2 (atom %) alloy was in situ prepared by nanocalorimetry. The high cooling and heating rates accessible with this technique facilitate the suppression of crystallization on cooling and the identification of homogeneous nucleation. Different from the generally accepted notion that metallic glasses form just by avoiding crystallization, the role of nucleation and growth in the crystallization behavior of amorphous alloys is specified, allowing an access to the ideal metallic glass free of nuclei. Local atomic configurations are fundamentally significant to unravel the glass forming ability (GFA) and phase transitions in metallic glasses. For this reason, isothermal annealing near T g from 0.001 s to 25,000 s following quenching becomes the strategy to tune local atomic configurations and facilitate an amorphous alloy, a mixed glassy-nanocrystalline state, and a crystalline sample successively. On the basis of the evolution of crystallization enthalpy and overall latent heat on reheating, we quantify the underlying mechanism for the isothermal nucleation and crystallization of amorphous alloys. With Johnson-Mehl-Avrami method, it is demonstrated that the coexistence of homogeneous and heterogeneous nucleation contributes to the isothermal crystallization of glass. Heterogeneous rather than homogeneous nucleation dominates the isothermal crystallization of the undercooled liquid. For the mixed glassy-nanocrystalline structure, an extraordinary kinetic stability of the residual glass is validated, which is ascribed to the denser packed interface between amorphous phase and ordered nanocrystals. Tailoring the amorphous structure by nanocalorimetry permits new insights into unraveling GFA and the mechanism that correlates local atomic configurations and phase transitions in metallic glasses.

  7. Dimensional crossover and cold-atom realization of gapless and semi-metallic Mott insulating phases

    Science.gov (United States)

    Orth, Peter P.; Scheurer, Mathias; Rachel, Stephan

    2014-03-01

    We propose a realistic cold-atom setup which allows for a dimensional crossover from a two-dimensional quantum spin Hall insulating phase to a three-dimensional strong topological insulator phase by simply tuning the hopping between the layers. We further employ cluster slave-rotor mean-field theory to study the effect of additional Hubbard onsite interactions that give rise to various spin liquid-like phases such as gapless and semi-metallic Mott insulating states.

  8. Properties of the triplet metastable states of the alkaline-earth-metal atoms

    International Nuclear Information System (INIS)

    Mitroy, J.; Bromley, M.W.J.

    2004-01-01

    The static and dynamic properties of the alkaline-earth-metal atoms in their metastable state are computed in a configuration interaction approach with a semiempirical model potential for the core. Among the properties determined are the scalar and tensor polarizabilities, the quadrupole moment, some of the oscillator strengths, and the dispersion coefficients of the van der Waals interaction. A simple method for including the effect of the core on the dispersion parameters is described

  9. Automated installation for atomic emission determination of gold, silver and platinum group metals

    International Nuclear Information System (INIS)

    Zayakina, S.B.; Anoshin, G.N.; Gerasimov, P.A.; Smirnov, A.V.

    1999-01-01

    An automated installation for the direct atomic emission determination of silver, gold and platinum-group metals (Ru) in geological and geochemical materials with software for automated data acquisition and handling is designed and developed. The installation consists of a DFS-458 diffraction spectrograph, a MAES-10 multichannel analyzer of emission spectra, and a dual-jet plasmatron. A library of spectral lines of almost all elements excited in the dual-jet plasmatron is complied [ru

  10. Mechanical deformation of atomic-scale metallic contacts: Structure and mechanisms

    DEFF Research Database (Denmark)

    Sørensen, Mads Reinholdt; Brandbyge, Mads; Jacobsen, Karsten Wedel

    1998-01-01

    electronic conductance. Various defects such as intersecting stacking faults, local disorder, and vacancies are created during the deformation. Disordered regions act as weak spots that reduce the strength of the contacts. The disorder tends to anneal out again during the subsequent atomic rearrangements......We have simulated the mechanical deformation of atomic-scale metallic contacts under tensile strain using molecular dynamics and effective medium theory potentials. The evolution of the structure of the contacts and the underlying deformation mechanisms are described along with the calculated...... that the results measured in a nanocontact experiment depend significantly on the elastic stiffness of the experimental apparatus. For a soft setup, some of the atomic rearrangements might not be detected, whereas others are amplified....

  11. Metal-Insulator Transition Revisited for Cold Atoms in Non-Abelian Gauge Potentials

    International Nuclear Information System (INIS)

    Satija, Indubala I.; Dakin, Daniel C.; Clark, Charles W.

    2006-01-01

    We discuss the possibility of realizing metal-insulator transitions with ultracold atoms in two-dimensional optical lattices in the presence of artificial gauge potentials. For Abelian gauges, such transitions occur when the magnetic flux penetrating the lattice plaquette is an irrational multiple of the magnetic flux quantum. Here we present the first study of these transitions for non-Abelian U(2) gauge fields. In contrast to the Abelian case, the spectrum and localization transition in the non-Abelian case is strongly influenced by atomic momenta. In addition to determining the localization boundary, the momentum fragments the spectrum. Other key characteristics of the non-Abelian case include the absence of localization for certain states and satellite fringes around the Bragg peaks in the momentum distribution and an interesting possibility that the transition can be tuned by the atomic momenta

  12. Stimulated emission of surface plasmons by electron tunneling in metal-barrier-metal structures

    Science.gov (United States)

    Siu, D. P.; Gustafson, T. K.

    1978-01-01

    It is shown that correlation currents arising from the superposition of pairs of states on distinct sides of a potential barrier in metal-barrier-metal structures can result in inelastic tunneling through the emission of surface plasmons. Net gain of an externally excited plasmon field is possible.

  13. Atomic structure of the SnO{sub 2} (110) surface

    Energy Technology Data Exchange (ETDEWEB)

    Godin, T.J.; LaFemina, J.P.

    1991-12-01

    Using a tight-binding, total-energy model, we examine atomic relaxations of the ideal stoichiometric and reduced tin oxide (11) surfaces. In both cases we find a nearly bond-length conserving rumple of the top layer, and a smaller counter-relaxation of the second layer. These calculations show no evidence of surface states in the band gap for either surface.

  14. Atomic structure of the SnO sub 2 (110) surface

    Energy Technology Data Exchange (ETDEWEB)

    Godin, T.J.; LaFemina, J.P.

    1991-12-01

    Using a tight-binding, total-energy model, we examine atomic relaxations of the ideal stoichiometric and reduced tin oxide (11) surfaces. In both cases we find a nearly bond-length conserving rumple of the top layer, and a smaller counter-relaxation of the second layer. These calculations show no evidence of surface states in the band gap for either surface.

  15. Anelastic relaxation of interstitial foreign atoms and their complexes with intrinsic defects in B.C.C. metals

    International Nuclear Information System (INIS)

    Weller, M.

    1985-01-01

    In body-centred cubic metals, heavy interstitial foreign atoms (IFA) O, N and C give rise to relaxations of Snoek type. For dilute alloys, relaxation parameters are summarized. In concentrated alloys (group Va metals containing O or N) Snoek relaxations are influenced by the interaction of IFA. The recent controversy is discussed as to whether this interaction is based on clustering or anticlustering. In irradiated metals complexes of IFA with intrinsic atomic defects (vacancies or self interstitial atoms) also give rise to relaxations

  16. Energy loss of MeV protons specularly reflected from metal surfaces

    International Nuclear Information System (INIS)

    Juaristi, J.I.; Garcia de Abajo, F.J.; Echenique, P.M.

    1996-01-01

    A parameter-free model is presented to study the energy loss of fast protons specularly reflected from metal surfaces. The contributions to the energy loss from excitation of valence-band electrons and ionization of localized target-atom electronic states are calculated separately. The former is calculated from the induced surface wake potential using linear response theory and the specular-reflection model, while the latter is calculated in the first Born approximation. The results obtained are in good agreement with available experimental data. However, the experimental qualitative trend of the energy loss as a function of the angle of incidence is obtained when the valence-band electron model is replaced by localized target atom electron states, though with a worse quantitative agreement. copyright 1996 The American Physical Society

  17. Corrosion and surface modification on biocompatible metals: A review.

    Science.gov (United States)

    Asri, R I M; Harun, W S W; Samykano, M; Lah, N A C; Ghani, S A C; Tarlochan, F; Raza, M R

    2017-08-01

    Corrosion prevention in biomaterials has become crucial particularly to overcome inflammation and allergic reactions caused by the biomaterials' implants towards the human body. When these metal implants contacted with fluidic environments such as bloodstream and tissue of the body, most of them became mutually highly antagonistic and subsequently promotes corrosion. Biocompatible implants are typically made up of metallic, ceramic, composite and polymers. The present paper specifically focuses on biocompatible metals which favorably used as implants such as 316L stainless steel, cobalt-chromium-molybdenum, pure titanium and titanium-based alloys. This article also takes a close look at the effect of corrosion towards the implant and human body and the mechanism to improve it. Due to this corrosion delinquent, several surface modification techniques have been used to improve the corrosion behavior of biocompatible metals such as deposition of the coating, development of passivation oxide layer and ion beam surface modification. Apart from that, surface texturing methods such as plasma spraying, chemical etching, blasting, electropolishing, and laser treatment which used to improve corrosion behavior are also discussed in detail. Introduction of surface modifications to biocompatible metals is considered as a "best solution" so far to enhanced corrosion resistance performance; besides achieving superior biocompatibility and promoting osseointegration of biocompatible metals and alloys. Copyright © 2017 Elsevier B.V. All rights reserved.

  18. Surface Complexation Modelling in Metal-Mineral-Bacteria Systems

    Science.gov (United States)

    Johnson, K. J.; Fein, J. B.

    2002-12-01

    The reactive surfaces of bacteria and minerals can determine the fate, transport, and bioavailability of aqueous heavy metal cations. Geochemical models are instrumental in accurately accounting for the partitioning of the metals between mineral surfaces and bacteria cell walls. Previous research has shown that surface complexation modelling (SCM) is accurate in two-component systems (metal:mineral and metal:bacteria); however, the ability of SCMs to account for metal distribution in mixed metal-mineral-bacteria systems has not been tested. In this study, we measure aqueous Cd distributions in water-bacteria-mineral systems, and compare these observations with predicted distributions based on a surface complexation modelling approach. We measured Cd adsorption in 2- and 3-component batch adsorption experiments. In the 2-component experiments, we measured the extent of adsorption of 10 ppm aqueous Cd onto either a bacterial or hydrous ferric oxide sorbent. The metal:bacteria experiments contained 1 g/L (wet wt.) of B. subtilis, and were conducted as a function of pH; the metal:mineral experiments were conducted as a function of both pH and HFO content. Two types of 3-component Cd adsorption experiments were also conducted in which both mineral powder and bacteria were present as sorbents: 1) one in which the HFO was physically but not chemically isolated from the system using sealed dialysis tubing, and 2) others where the HFO, Cd and B. subtilis were all in physical contact. The dialysis tubing approach enabled the direct determination of the concentration of Cd on each sorbing surface, after separation and acidification of each sorbent. The experiments indicate that both bacteria and mineral surfaces can dominate adsorption in the system, depending on pH and bacteria:mineral ratio. The stability constants, determined using the data from the 2-component systems, along with those for other surface and aqueous species in the systems, were used with FITEQL to

  19. Electronic and magnetic properties of 3D transition-metal atom adsorbed arsenene

    Science.gov (United States)

    Liu, Ming-Yang; Chen, Qing-Yuan; Huang, Yang; Li, Ze-Yu; Cao, Chao; He, Yao

    2018-03-01

    To utilize arsenene as the electronic and spintronic material, it is important to enrich its electronic properties and induce useful magnetic properties in it. In this paper, we theoretically studied the electronic and magnetic properties of arsenene functionalized by 3D transition-metal (TM) atoms (TM@As). Although pristine arsenene is a nonmagnetic material, the dilute magnetism can be produced upon TM atoms chemisorption, where the magnetism mainly originates from TM adatoms. We find that the magnetic properties can be tuned by a moderate external strain. The chemisorption of 3D TM atoms also enriches the electronic properties of arsenene, such as metallic, half-metallic, and semiconducting features. Interestingly, we can classify the semiconducting feature into three types according to the band-gap contribution of spin channels. On the other hand, the chemisorption properties can be modified by introducing monovacancy defect in arsenene. Present results suggest that TM-adsorbed arsenene may be a promising candidate for electronic and spintronic applications.

  20. Assembly, Structure, and Functionality of Metal-Organic Networks and Organic Semiconductor Layers at Surfaces

    Science.gov (United States)

    Tempas, Christopher D.

    Self-assembled nanostructures at surfaces show promise for the development of next generation technologies including organic electronic devices and heterogeneous catalysis. In many cases, the functionality of these nanostructures is not well understood. This thesis presents strategies for the structural design of new on-surface metal-organic networks and probes their chemical reactivity. It is shown that creating uniform metal sites greatly increases selectivity when compared to ligand-free metal islands. When O2 reacts with single-site vanadium centers, in redox-active self-assembled coordination networks on the Au(100) surface, it forms one product. When O2 reacts with vanadium metal islands on the same surface, multiple products are formed. Other metal-organic networks described in this thesis include a mixed valence network containing Pt0 and PtII and a network where two Fe centers reside in close proximity. This structure is stable to temperatures >450 °C. These new on-surface assemblies may offer the ability to perform reactions of increasing complexity as future heterogeneous catalysts. The functionalization of organic semiconductor molecules is also shown. When a few molecular layers are grown on the surface, it is seen that the addition of functional groups changes both the film's structure and charge transport properties. This is due to changes in both first layer packing structure and the pi-electron distribution in the functionalized molecules compared to the original molecule. The systems described in this thesis were studied using high-resolution scanning tunneling microscopy, non-contact atomic force microscopy, and X-ray photoelectron spectroscopy. Overall, this work provides strategies for the creation of new, well-defined on-surface nanostructures and adds additional chemical insight into their properties.

  1. Refined potentials for rare gas atom adsorption on rare gas and alkali-halide surfaces

    Science.gov (United States)

    Wilson, J. W.; Heinbockel, J. H.; Outlaw, R. A.

    1985-01-01

    The utilization of models of interatomic potential for physical interaction to estimate the long range attractive potential for rare gases and ions is discussed. The long range attractive force is calculated in terms of the atomic dispersion properties. A data base of atomic dispersion parameters for rare gas atoms, alkali ion, and halogen ions is applied to the study of the repulsive core; the procedure for evaluating the repulsive core of ion interactions is described. The interaction of rare gas atoms on ideal rare gas solid and alkali-halide surfaces is analyzed; zero coverage absorption potentials are derived.

  2. Calculations of Trapping and Desorption in Heavy Atom Collisions with Surfaces

    OpenAIRE

    Fan, Guoqing; Manson, J. R.

    2008-01-01

    Calculations are carried out for the scattering of heavy rare gas atoms with surfaces using a recently developed classical theory that can track particles trapped in the physisorption potential well and follow them until ultimate desorption. Comparisons are made with recent experimental data for xenon scattering from molten gallium and indium, systems for which the rare gas is heavier than the surface atoms. The good agreement with the data obtained for both time-of-flight energy-resolved spe...

  3. Laser-assisted surface cleaning of metallic components

    Indian Academy of Sciences (India)

    2014-02-09

    Feb 9, 2014 ... 1Advanced Fuel Fabrication Facility, Bhabha Atomic Research Centre, Tarapur 401 504, India ... taining to nuclear industry in the field of nuclear fuel fabrication and radioactive waste management. As we know .... ThO2 powder taken along with a small quantity of isopropyl alcohol on the surface of. 240.

  4. An important atomic process in the CVD growth of graphene: Sinking and up-floating of carbon atom on copper surface

    International Nuclear Information System (INIS)

    Li, Yingfeng; Li, Meicheng; Gu, TianSheng; Bai, Fan; Yu, Yue; Trevor, Mwenya; Yu, Yangxin

    2013-01-01

    By density functional theory (DFT) calculations, the early stages of the growth of graphene on copper (1 1 1) surface are investigated. At the very first time of graphene growth, the carbon atom sinks into subsurface. As more carbon atoms are adsorbed nearby the site, the sunken carbon atom will spontaneously form a dimer with one of the newly adsorbed carbon atoms, and the formed dimer will up-float on the top of the surface. We emphasize the role of the co-operative relaxation of the co-adsorbed carbon atoms in facilitating the sinking and up-floating of carbon atoms. In detail: when two carbon atoms are co-adsorbed, their co-operative relaxation will result in different carbon–copper interactions for the co-adsorbed carbon atoms. This difference facilitates the sinking of a single carbon atom into the subsurface. As a third carbon atom is co-adsorbed nearby, it draws the sunken carbon atom on top of the surface, forming a dimer. Co-operative relaxations of the surface involving all adsorbed carbon atoms and their copper neighbors facilitate these sinking and up-floating processes. This investigation is helpful for the deeper understanding of graphene synthesis and the choosing of optimal carbon sources or process.

  5. Regulating spin and Fermi surface topology of a quantum metal film by the surface (interface) monatomic layer

    Science.gov (United States)

    Matsuda, Iwao

    2012-02-01

    Spin and current controls in solids have been one of the central issues in researches of electron and spin transport. Nowadays, electronics/spintronics deals with nanometer- or atomic-scale structures and miniaturization of these systems implies emergence of various quantum phenomena, intimately linked to the formation of electronic states different from those of the corresponding bulk materials. For example, valence electrons of films with the thickness comparable to the electron wavelength form discrete quantum-well states (QWSs) under opportune conditions of confinement (quantum size effect). Furthermore, the size reduction also increases the surface/volume ratio and a film possibly changes its electronic (spin) properties by the surface effect. Concerning metal films, the quantum size effect requires the thickness in a range of nanometers and the length corresponds to several tens of atoms, indicating the very large ratio of a surface (interface) monatomic layer to film atomic layers. Thus, we have been interested in combining the quantum size effects and the surface effect on the metal films to induce new physical phenomena. In the present talk, two research cases are shown. 1) Instead of isotropic two-dimensional in-plane states expected for an isolated metal film, quasi-one-dimensional quantized states were measured by photoemission spectroscopy in an epitaxial Ag(111) ultra thin film, prepared on an array of atomic chains [1]. 2) High-resolution spin-resolved photoemission and magneto-transport experiments of ultrathin Ag(111) films, covered with a /3x/3-Bi/Ag surface ordered alloy, were performed. The surface state (SS) bands, spin-split by the Rashba interaction, selectively couple to the originally spin-degenerate QWS bands in the metal film, making the spin-dependent hybridization [2,3]. Magnetoconductance of the films, measured in situ by the micro-four-point probe method as a function of the applied magnetic field [4], has shown that the formation of

  6. Temperature and magnetic field dependence of the Yosida-Kondo resonance for a single magnetic atom adsorbed on a surface

    International Nuclear Information System (INIS)

    Dino, Wilson Agerico; Kasai, Hideaki; Rodulfo, Emmanuel Tapas; Nishi, Mayuko

    2006-01-01

    Manifestations of the Kondo effect on an atomic length scale on and around a magnetic atom adsorbed on a nonmagnetic surface differ depending on the spectroscopic mode of operation of the scanning tunneling microscope. Two prominent signatures of the Kondo effect that can be observed at surfaces are the development of a sharp resonance (Yosida-Kondo resonance) at the Fermi level, which broadens with increasing temperature, and the splitting of this sharp resonance upon application of an external magnetic field. Until recently, observing the temperature and magnetic field dependence has been a challenge, because the experimental conditions strongly depend on the system's critical temperature, the so-called Kondo temperature T K . In order to clearly observe the temperature dependence, one needs to choose a system with a large T K . One can thus perform the experiments at temperatures T K . However, because the applied external magnetic field necessary to observe the magnetic field dependence scales with T K , one needs to choose a system with a very small T K . This in turn means that one should perform the experiments at very low temperatures, e.g., in the mK range. Here we discuss the temperature and magnetic field dependence of the Yosida-Kondo resonance for a single magnetic atom on a metal surface, in relation to recent experimental developments

  7. Resonant Excitation of Terahertz Surface Plasmons in Subwavelength Metal Holes

    Directory of Open Access Journals (Sweden)

    Weili Zhang

    2007-01-01

    Full Text Available We present a review of experimental studies of resonant excitation of terahertz surface plasmons in two-dimensional arrays of subwavelength metal holes. Resonant transmission efficiency higher than unity was recently achieved when normalized to the area occupied by the holes. The effects of hole shape, hole dimensions, dielectric function of metals, polarization dependence, and array film thickness on resonant terahertz transmission in metal arrays were investigated by the state-of-the-art terahertz time-domain spectroscopy. In particular, extraordinary terahertz transmission was demonstrated in arrays of subwavelength holes made even from Pb, a generally poor metal, and having thickness of only one-third of skin depth. Terahertz surface plasmons have potential applications in terahertz imaging, biosensing, interconnects, and development of integrated plasmonic components for terahertz generation and detection.

  8. On-surface manipulation of atom substitution between cobalt phthalocyanine and the Cu(111) substrate

    DEFF Research Database (Denmark)

    Shen, Kongchao; Narsu, Bai; Ji, Gengwu

    2017-01-01

    (DFT). Interestingly, the scenario of atom exchange is discovered at the interface at room temperature (RT), namely the substitution of the cobalt atom in CoPc by a surface Cu adatom. Moreover, thermal annealing enhances the substitution process considerably which is demonstrated to be complete...... at about 573 K. As revealed by DFT calculations, the driving force for the observed interface transmetalation is most probably provided by the initial strong molecular-substrate interaction between Co atoms and the Cu(111) surface, the external thermodynamic energy gained from thermal sublimation...

  9. Angular distribution of atoms ejected by laser ablation of different metals

    International Nuclear Information System (INIS)

    Konomi, I.; Motohiro, T.; Asaoka, T.

    2009-01-01

    Angular distributions of 13 different metals ejected by laser ablation using fourth harmonics (wavelength=266 nm) of neodymium doped yttrium aluminum garnet laser and a fluence close to near-threshold value (2.3 J/cm 2 ) have been investigated with a high angular resolution. The angular distribution which is characterized by the exponent n of cos n θ distribution showed very broad range of values between 3 and 24 for different metals. A simple relation that the exponent n is proportional to the square root of particle atomic weight as reported previously has not been observed. Instead, a general trend has been found that the metals with higher sublimation energy such as Ta and Zr show narrower angular distribution than those with lower sublimation energy such as Sn and In. While the sublimation energy of metals has a great influence on the angular distribution of ejected atoms, a simple consideration suggests that their thermal conductivity and specific heat have little effect on it.

  10. Magnetic character of holmium atom adsorbed on platinum surface

    Czech Academy of Sciences Publication Activity Database

    Shick, Alexander; Shapiro, D.S.; Kolorenč, Jindřich; Lichtenstein, A.I.

    2017-01-01

    Roč. 7, č. 1 (2017), s. 1-6, č. článku 2751. ISSN 2045-2322 R&D Projects: GA ČR GC15-05872J Grant - others:GA MŠk(CZ) LM2015042 Institutional support: RVO:68378271 Keywords : rare-earth adatoms * density-functional theory * single- atom magnets Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 4.259, year: 2016

  11. Tailoring of the PS surface with low energy ions: Relevance to growth and adhesion of noble metals

    International Nuclear Information System (INIS)

    Zaporojtchenko, V.; Zekonyte, J.; Wille, S.; Schuermann, U.; Faupel, F.

    2005-01-01

    Ion-polymer interaction induces different phenomena in the near surface layer of polymers, and promotes its adhesion to metals. Using XPS, TEM and AFM, polystyrene surface was examined after 1 keV ion-beam treatments with oxygen, nitrogen and argon ions in the ion fluence range from 10 12 to 10 16 cm -2 to clarify the following points: chemical reaction after treatment in vacuum and after exposure to air, identification of adsorption-relevant species for metal atoms, formation of cross-links in the outermost polymer layer. The early stages of metal-polymer interface formation during metallization play a crucial role in the metal-polymer adhesion. Therefore, the influence of the ion fluence and ion chemistry on the condensation of noble metals, film growth and peel strength were measured. The peel strength showed a maximum at a certain fluence depending on ion chemistry. For example, the surface treatment with very low fluence of oxygen ions improved the adhesion between copper and polystyrene by two orders of magnitude without significantly increasing the surface roughness measured with AFM. The locus of failure changed at the same time from interfacial failure for untreated polymer surfaces to cohesive failure in the polymer for modified surfaces. A multilayer model of the metal-polymer interface after ion treatment is suggested

  12. Atomic theory of viscoelastic response and memory effects in metallic glasses

    Science.gov (United States)

    Cui, Bingyu; Yang, Jie; Qiao, Jichao; Jiang, Minqiang; Dai, Lanhong; Wang, Yun-Jiang; Zaccone, Alessio

    2017-09-01

    An atomic-scale theory of the viscoelastic response of metallic glasses is derived from first principles, using a Zwanzig-Caldeira-Leggett system-bath Hamiltonian as a starting point within the framework of nonaffine linear response to mechanical deformation. This approach provides a generalized Langevin equation (GLE) as the average equation of motion for an atom or ion in the material, from which non-Markovian nonaffine viscoelastic moduli are extracted. These can be evaluated using the vibrational density of states (DOS) as input, where the boson peak plays a prominent role in the mechanics. To compare with experimental data for binary ZrCu alloys, a numerical DOS was obtained from simulations of this system, which also take electronic degrees of freedom into account via the embedded-atom method for the interatomic potential. It is shown that the viscoelastic α -relaxation, including the α -wing asymmetry in the loss modulus, can be very well described by the theory if the memory kernel (the non-Markovian friction) in the GLE is taken to be a stretched-exponential decaying function of time. This finding directly implies strong memory effects in the atomic-scale dynamics and suggests that the α -relaxation time is related to the characteristic time scale over which atoms retain memory of their previous collision history. This memory time grows dramatically below the glass transition.

  13. Characterizing the collision of potassium atoms with a siloxane coated glass surface using spectroscopic methods

    Science.gov (United States)

    Morgus, Tyler Christophe

    2001-07-01

    We have developed a series of three experiments to characterize the collisions between potassium atoms and a siloxane coated non-stick surface on a glass substrate. The first experiment looks at the aggregate effect of multiple collisions of the potassium atoms with the surface. The atoms are observed spectroscopically. The spectroscopic information allows for the calculation of the flux, average velocity, and density of the potassium atoms. These quantities are also calculated with a computer model. The parameters of the model are the probability that a potassium atom will stick to the surface during a collision, and the probabilities that the collision is specular or diffuse. The second experiment uses the photo-desorption effect to create a spatially peaked non-equilibrium density distribution. The rate of decay of this distribution is fit with a computer model whose free parameter is proportional to the probability that an atom will stick to the siloxane coated wall during a collision. The third experiment is designed to observe the results of a single collision with a siloxane coated surface. Again, the potassium atoms are observed spectroscopically, the Doppler effect providing velocity resolution. The intensity of the fluorescence is related to the velocity-density distribution. The density is then theoretically modeled using the same simple kernel, accounting for contributions to the density from the potassium source, specular collisions, and diffuse collisions.

  14. Adsorption of atomic nitrogen and oxygen on [Formula: see text] surface: a density functional theory study.

    Science.gov (United States)

    Breedon, M; Spencer, M J S; Yarovsky, I

    2009-04-08

    The adsorption of atomic nitrogen and oxygen on the ([Formula: see text]) crystal face of zinc oxide (ZnO) was studied. Binding energies, workfunction changes, vibrational frequencies, charge density differences and electron localization functions were calculated. It was elucidated that atomic oxygen binds more strongly than nitrogen, with the most stable [Formula: see text] structure exhibiting a binding energy of -2.47 eV, indicating chemisorption onto the surface. Surface reconstructions were observed for the most stable minima of both atomic species. Positive workfunction changes were calculated for both adsorbed oxygen and nitrogen if the adsorbate interacted with zinc atoms. Negative workfunction changes were calculated when the adsorbate interacted with both surface oxygen and zinc atoms. Interactions between the adsorbate and the surface zinc atoms resulted in ionic-type bonding, whereas interactions with oxygen atoms were more likely to result in the formation of covalent-type bonding. The positive workfunction changes correlate with an experimentally observed increase in resistance of ZnO conductometric sensor devices.

  15. The impact of atomization on the surface composition of spray-dried milk droplets.

    Science.gov (United States)

    Foerster, Martin; Gengenbach, Thomas; Woo, Meng Wai; Selomulya, Cordelia

    2016-04-01

    The dominant presence of fat at the surface of spray-dried milk powders has been widely reported in the literature and described as resulting in unfavourable powder properties. The mechanism(s) causing this phenomenon are yet to be clearly identified. A systematic investigation of the component distribution in atomized droplets and spray-dried particles consisting of model milk systems with different fat contents demonstrated that atomization strongly influences the final surface composition. Cryogenic flash-freezing of uniform droplets from a microfluidic jet nozzle directly after atomization helped to distinguish the influence of the atomization stage from the drying stage. It was confirmed that the overrepresentation of fat on the surface is independent of the atomization technique, including a pressure-swirl single-fluid spray nozzle and a pilot-scale rotary disk spray dryer commonly used in industry. It is proposed that during the atomization stage a disintegration mechanism along the oil-water interface of the fat globules causes the surface predominance of fat. X-ray photoelectron spectroscopic measurements detected the outermost fat layer and some adjacent protein present on both atomized droplets and spray-dried particles. Confocal laser scanning microscopy gave a qualitative insight into the protein and fat distribution throughout the cross-sections, and confirmed the presence of a fat film along the particle surface. The film remained on the surface in the subsequent drying stage, while protein accumulated underneath, driven by diffusion. The results demonstrated that atomization induces component segregation and fat-rich surfaces in spray-dried milk powders, and thus these cannot be prevented by adjusting the spray drying conditions. Copyright © 2016 Elsevier B.V. All rights reserved.

  16. A Novel Heat Treatment Process for Surface Hardening of Steel: Metal Melt Surface Hardening

    Science.gov (United States)

    Fu, Yong-sheng; Zhang, Wei; Xu, Xiaowei; Li, Jiehua; Li, Jun; Xia, Mingxu; Li, Jianguo

    2017-09-01

    A novel heat treatment process for surface hardening of steel has been demonstrated and named as "metal melt surface hardening (MMSH)." A surface layer with a thickness of about 400 μm and a hardness of about 700 HV has been achieved by ejecting AISI 304 stainless steel melt at a temperature of about 1783 K (1510 °C) onto the 40Cr steel surface. This proposed MMSH provides a very promising application for surface hardening of steel.

  17. Some metals determination in beers by atomic emission spectrometry of induced argon plasma

    International Nuclear Information System (INIS)

    Matsushige, I.

    1990-01-01

    It was made the identification and determination of metals in brazilian bottled and canned beer, using atomic emission spectrometry with d.c. are and argon coupled plasma excitation sources. The elements Co, Cr, Cu, Fe, Pb and Zn were determined in beer samples, after treatment with HNO sub(3) conc. /H sub(2) O sub(2) (30%). In the determination of Co, Cr, Cu, Pb and Zn and alternative method using HNO sub(3) conc. /O sub(3) was proved be useful. The results obtained for Co, Cr, Cu, Fe, Pb and Zn were below the limits established by brazilian legislation, showing the good quality of the beer concerning the metals. The results of this work were requested by the previous Ministerio do Meio Ambiente e Urbanismo in order to contribute to review the brazilian legislation in foods and beverages about metals contents. (author)

  18. Knocking on surfaces : interactions of hyperthermal particles with metal surfaces

    NARCIS (Netherlands)

    Ueta, Hirokazu

    2010-01-01

    The study of gas-surface interaction dynamics is important both for the fundamental knowledge it provides and also to aid the development of applications involving processes such as sputtering, plasma etching and heterogeneous catalysis. Elementary steps in the interactions, such as chemical

  19. The role of atomic hydrogen in regulating the scatter of the mass-metallicity relation

    Science.gov (United States)

    Brown, Toby; Cortese, Luca; Catinella, Barbara; Kilborn, Virginia

    2018-01-01

    In this paper, we stack neutral atomic hydrogen (H I) spectra for 9720 star-forming galaxies along the mass-metallicity relation. The sample is selected according to stellar mass (109 ≤ M⋆/M⊙ ≤ 1011) and redshift (0.02 ≤ z ≤ 0.05) from the overlap of the Sloan Digital Sky Survey and Arecibo Legacy Fast ALFA survey. We confirm and quantify the strong anticorrelation between H I mass and gas-phase metallicity at fixed stellar mass. Furthermore, we show for the first time that the relationship between gas content and metallicity is consistent between different metallicity estimators, contrary to the weaker trends found with star formation which are known to depend on the observational techniques used to derive oxygen abundances and star formation rates. When interpreted in the context of theoretical work, this result supports a scenario where galaxies exist in an evolving equilibrium between gas, metallicity and star formation. The fact that deviations from this equilibrium are most strongly correlated with gas mass suggests that the scatter in the mass-metallicity relation is primarily driven by fluctuations in gas accretion.

  20. Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces

    DEFF Research Database (Denmark)

    Mowbray, Duncan; Martinez, Jose Ignacio; Vallejo, Federico Calle

    2011-01-01

    ,2) nanorods, (3,3) nanotubes, and the (110) and (100) surfaces. These formation energies can be described semiquantitatively (mean absolute error ≈ 0.12 eV) by the fraction of metal−oxygen bonds broken and the metal d-band and p-band centers in the bulk metal oxide.......The formation energies of nanostructures play an important role in determining their properties, including their catalytic activity. For the case of 15 different rutile and 8 different perovskite metal oxides, we used density functional theory (DFT) to calculate the formation energies of (2...

  1. Surface segregation of the metal impurity to the (1 0 0) surface of fcc ...

    Indian Academy of Sciences (India)

    The absolute value of the segregation energy 1 for a single impurity in the first atomic layer is much higher than that in the nether layers. Thus, whether the surface segregation will work or not is mainly determined by 1 which is in good relation to the differences in surface energy between the impurity and host crystals  ...

  2. Surface passivation of high purity granular metals: zinc, cadmium, lead

    Directory of Open Access Journals (Sweden)

    Pirozhenko L. A.

    2017-10-01

    Full Text Available For the high purity metals (99.9999%, such as zinc, cadmium, and lead, which are widely used as initial components in growing semiconductor and scintillation crystals (CdTe, CdZnTe, ZnSe, (Cd, Zn, Pb WO4, (Cd, Zn, Pb MoO4 et al., it is very important to ensure reliable protection of the surface from oxidation and adsorption of impurities from the atmosphere. The specific features of surface passivation of high purity cadmium, lead and zinc are not sufficiently studied and require specific methodologies for further studies. The use of organic solutions in the schemes of chemical passivation of the investigated metals avoids hydrolysis of the obtained protective films. The use of organic solvents with pure cation and anion composition as the washing liquid prevents chemisorption of ions present in the conventionally used distilled water. This keeps the original purity of the granular metals. Novel compositions of etchants and etching scheme providing simultaneous polishing and passivation of high purity granular Zn, Cd and Pb are developed. Chemical passivation allows storing metals in the normal atmospheric conditions for more than half a year for Zn and Cd and up to 30 days for Pb without changing the state of the surface. The use of the glycerol-DMF solution in the processes for obtaining Pb granules provides self-passivation of metal surfaces and eliminates the additional chemical processing while maintaining the quality of corrosion protection.

  3. In-situ probing of coupled atomic restructuring and metallicity of oxide heterointerfaces induced by polar adsorbates

    Energy Technology Data Exchange (ETDEWEB)

    Ryu, S. [Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA; Zhou, H. [X-ray Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA; Paudel, T. R. [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588, USA; Irwin, J. [Department of Physics, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA; Podkaminer, J. P. [Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA; Bark, C. W. [Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA; Lee, D. [Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA; Kim, T. H. [Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA; Fong, D. D. [Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA; Rzchowski, M. S. [Department of Physics, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA; Tsymbal, E. Y. [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588, USA; Eom, C. B. [Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA

    2017-10-02

    Microscopic understanding of the surface-controlled conductivity of the two dimensional electron gas at complex oxide interfaces is crucial for developing functional interfaces. We observe conductivity and structural modification using in-situ synchrotron surface x-ray diffraction as the surface of a model LaAlO3/SrTiO3 (001) heterostructure is changed by polar adsorbates. We find that polar adsorbate-induced interfacial metallicity reduces polar distortions in the LaAlO3 layer. First-principles density functional theory calculations show that surface dipoles introduced by polar adsorbates lead to additional charge transfer and the reduction of polar displacements in the LaAlO3 layer, consistent with the experimental observations. Our study supports that internal structural deformations controlling functionalities can be driven without the application of direct electrical or thermal bias and offers a route to tuning interfacial properties. These results also highlight the important role of in-situ x-ray scattering with atomic resolution in capturing and exploring structural distortions and charge density changes caused by external perturbations such as chemical adsorption, redox reaction, and generation and/or annihilation of surface defects.

  4. Geometrically induced surface polaritons in planar nanostructured metallic cavities

    Energy Technology Data Exchange (ETDEWEB)

    Davids, P. S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Intravia, F [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Dalvit, Diego A. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-01-14

    We examine the modal structure and dispersion of periodically nanostructured planar metallic cavities within the scattering matrix formulation. By nanostructuring a metallic grating in a planar cavity, artificial surface excitations or spoof plasmon modes are induced with dispersion determined by the periodicity and geometric characteristics of the grating. These spoof surface plasmon modes are shown to give rise to new cavity polaritonic modes at short mirror separations that modify the density of modes in nanostructured cavities. The increased modal density of states form cavity polarirons have a large impact on the fluctuation induced electromagnetic forces and enhanced hear transfer at short separations.

  5. Surface Magnetism of Cobalt Nanoislands Controlled by Atomic Hydrogen.

    Science.gov (United States)

    Park, Jewook; Park, Changwon; Yoon, Mina; Li, An-Ping

    2017-01-11

    Controlling the spin states of the surface and interface is key to spintronic applications of magnetic materials. Here, we report the evolution of surface magnetism of Co nanoislands on Cu(111) upon hydrogen adsorption and desorption with the hope of realizing reversible control of spin-dependent tunneling. Spin-polarized scanning tunneling microscopy reveals three types of hydrogen-induced surface superstructures, 1H-(2 × 2), 2H-(2 × 2), and 6H-(3 × 3), with increasing H coverage. The prominent magnetic surface states of Co, while being preserved at low H coverage, become suppressed as the H coverage level increases, which can then be recovered by H desorption. First-principles calculations reveal the origin of the observed magnetic surface states by capturing the asymmetry between the spin-polarized surface states and identify the role of hydrogen in controlling the magnetic states. Our study offers new insights into the chemical control of magnetism in low-dimensional systems.

  6. Single d-metal atoms on F(s) and F(s+) defects of MgO(001): a theoretical study across the periodic table.

    Science.gov (United States)

    Neyman, Konstantin M; Inntam, Chan; Matveev, Alexei V; Nasluzov, Vladimir A; Rösch, Notker

    2005-08-24

    Single d-metal atoms on oxygen defects F(s) and F(s+) of the MgO(001) surface were studied theoretically. We employed an accurate density functional method combined with cluster models, embedded in an elastic polarizable environment, and we applied two gradient-corrected exchange-correlation functionals. In this way, we quantified how 17 metal atoms from groups 6-11 of the periodic table (Cu, Ag, Au; Ni, Pd, Pt; Co, Rh, Ir; Fe, Ru, Os; Mn, Re; and Cr, Mo, W) interact with terrace sites of MgO. We found bonding with F(s) and F(s+) defects to be in general stronger than that with O2- sites, except for Mn-, Re-, and Fe/F(s) complexes. In M/F(s) systems, electron density is accumulated on the metal center in a notable fashion. The binding energy on both kinds of O defects increases from 3d- to 4d- to 5d-atoms of a given group, at variance with the binding energy trend established earlier for the M/O2- complexes, 4d period, group 7 atoms are slightly destabilized compared to their group 6 congeners in both the F(s) and F(s+) complexes; for later transition elements, the binding energy increases gradually up to group 10 and finally decreases again in group 11, most strongly on the F(s) site. This trend is governed by the negative charge on the adsorbed atoms. We discuss implications for an experimental detection of metal atoms on oxide supports based on computed core-level energies.

  7. Giant and switchable surface activity of liquid metal via surface oxidation

    OpenAIRE

    Khan, Mohammad Rashed; Eaker, Collin B.; Bowden, Edmond F.; Dickey, Michael D.

    2014-01-01

    We present a method to control the interfacial energy of a liquid metal via electrochemical deposition (or removal) of an oxide layer on its surface. Unlike conventional surfactants, this approach can tune the interfacial tension of a metal significantly (from ∼7× that of water to near zero), rapidly, and reversibly using only modest voltages. These properties can be harnessed to induce previously unidentified electrohydrodynamic phenomena for manipulating liquid metal alloys based on gallium...

  8. Liquid Atomization Induced by Pulse Laser Reflection underneath Liquid Surface

    Science.gov (United States)

    Utsunomiya, Yuji; Kajiwara, Takashi; Nishiyama, Takashi; Nagayama, Kunihito; Kubota, Shiro; Nakahara, Motonao

    2009-05-01

    We observed a novel effect of pulse laser reflection at the interface between transparent materials with different refractive indices. The electric field intensity doubles when a laser beam is completely reflected from a material with a higher refractive index to a material with a lower index. This effect appreciably reduces pulse laser ablation threshold of transparent materials. We performed experiments to observe the entire ablation process for laser incidence on the water-air interface using pulse laser shadowgraphy with high-resolution film; the minimum laser fluence for laser ablation at the water-air interface was approximately 12-16 J/cm2. We confirmed that this laser ablation occurs only when the laser beam is incident on the water-air interface from water. Many slender liquid ligaments extend like a milk crown and seem to be atomized at the tip. Their detailed structures can be resolved only by pulse laser photography using high-resolution film.

  9. Topography evolution of rough-surface metallic substrates by solution deposition planarization method

    Science.gov (United States)

    Chu, Jingyuan; Zhao, Yue; Liu, Linfei; Wu, Wei; Zhang, Zhiwei; Hong, Zhiyong; Li, Yijie; Jin, Zhijian

    2018-01-01

    As an emerging technique for surface smoothing, solution deposition planarization (SDP) has recently drawn more attention on the fabrication of the second generation high temperature superconducting (2G-HTS) tapes. In our work, a number of amorphous oxide layers were deposited on electro-polished or mirror-rolled metallic substrates by chemical solution route. Topography evolution of surface defects on these two types of metallic substrates was thoroughly investigated by atomic force microscopy (AFM). It was showed that root mean square roughness values (at 50 × 50 μm2 scanning scale) on both rough substrates reduced to ∼5 nm after coating with SDP-layer. The smoothing effect was mainly attributed to decrease of the depth at grain boundary grooving on the electro-polished metallic substrate. On the mirror-rolled metallic substrates, the amplitude and frequency of the height fluctuation perpendicular to the rolling direction were gradually reduced as depositing more numbers of SDP-layer. A high Jc value of 4.17 MA cm-2 (at 77 K, s.f.) was achieved on a full stack of YBCO/CeO2/IBAD-MgO/SDP-layer/C276 sample. This study enhanced understanding of the topography evolution on the surface defects covered by the SDP-layer, and demonstrated a low-cost route for fabricating IBAD-MgO based YBCO templates with a simplified architecture.

  10. Evaluation of the safety and efficiency of novel metallic ultrasonic scaler tip on titanium surfaces.

    Science.gov (United States)

    Baek, Seung-Ho; Shon, Won-Jun; Bae, Kwang-Shik; Kum, Kee-Yeon; Lee, Woo-Cheol; Park, Young-Seok

    2012-11-01

    To evaluate the safety and efficiency of novel ultrasonic scaler tips, conventional stainless-steel tips, and plastic tips on titanium surfaces. Mechanical instrumentation was carried out using conventional ultrasonic scalers (EMS, Nyon, Switzerland) with novel metallic implant tip (BS), a plastic-headed tip (ES), a plastic tip (PS) and a conventional stainless-steel tip (CS) on 10 polished commercially pure titanium disks (Grade II) per group. Arithmetic mean roughness (R(a) ) and maximum height roughness (R(y) ) of titanium samples were measured and dissipated power of the scaler tip in the tip-surface junction was estimated to investigate the scaling efficiency. The instrumented surface morphology of samples was viewed with a scanning electron microscope (SEM) and surface profile of the each sample was investigated using contact mode with a commercial atomic force microscope (AFM). There were no significant differences in surface roughness (R(a) and R(y) ) among BS, ES, and PS group. However, CS group showed significant higher surface roughness (R(a) and R(y) ). The efficiency of CS tip is twice as much higher than that of BS tip, the efficiency of BS tip is 20 times higher than that of PS tip, and the efficiency of BS tip is 90 times higher than that of ES tip. Novel metallic copper alloy ultrasonic scaler tips may minimally influence the titanium surface, similar to plastic tip. Therefore, they can be a suitable instrument for implant maintenance therapy. © 2011 John Wiley & Sons A/S.

  11. Davisson-Germer Prize in Atomic or Surface Physics Lecture: Exploring Flatland with Cold Atoms

    Science.gov (United States)

    Dalibard, Jean

    2012-06-01

    A two-dimensional Bose fluid is a remarkably rich many-body system, which allows one to revisit several features of quantum statistical physics. Firstly, the role of thermal fluctuations is enhanced compared to the 3D case, which destroys the ordered state associated with Bose-Einstein condensation. However interactions between particles can still cause a superfluid transition, thanks to the Berezinskii-Kosterlitz-Thouless mechanism. Secondly, a weakly interacting Bose fluid in 2D must be scale-invariant, a remarkable feature that manifests itself in the very simple form taken by the equation of state of the fluid. In this talk I will present recent experimental progress in the investigation of 2D atomic gases, which provide a nice illustration of the main features of low dimensional many-body physics.

  12. Evaluation of Metal-Fueled Surface Reactor Concepts

    International Nuclear Information System (INIS)

    Poston, David I.; Marcille, Thomas F.; Kapernick, Richard J.; Hiatt, Matthew T.; Amiri, Benjamin W.

    2007-01-01

    Surface fission power systems for use on the Moon and Mars may provide the first use of near-term reactor technology in space. Most near-term surface reactor concepts specify reactor temperatures <1000 K to allow the use of established material and power conversion technology and minimize the impact of the in-situ environment. Metal alloy fuels (e.g. U-10Zr and U-10Mo) have not traditionally been considered for space reactors because of high-temperature requirements, but they might be an attractive option for these lower temperature surface power missions. In addition to temperature limitations, metal fuels are also known to swell significantly at rather low fuel burnups (∼1 a/o), but near-term surface missions can mitigate this concern as well, because power and lifetime requirements generally keep fuel burnups <1 a/o. If temperature and swelling issues are not a concern, then a surface reactor concept may be able to benefit from the high uranium density and relative ease of manufacture of metal fuels. This paper investigates two reactor concepts that utilize metal fuels. It is found that these concepts compare very well to concepts that utilize other fuels (UN, UO2, UZrH) on a mass basis, while also providing the potential to simplify material safeguards issues

  13. Helium atmospheric pressure plasma jets touching dielectric and metal surfaces

    Science.gov (United States)

    Norberg, Seth A.; Johnsen, Eric; Kushner, Mark J.

    2015-07-01

    Atmospheric pressure plasma jets (APPJs) are being investigated in the context plasma medicine and biotechnology applications, and surface functionalization. The composition of the surface being treated ranges from plastics, liquids, and biological tissue, to metals. The dielectric constant of these materials ranges from as low as 1.5 for plastics to near 80 for liquids, and essentially infinite for metals. The electrical properties of the surface are not independent variables as the permittivity of the material being treated has an effect on the dynamics of the incident APPJ. In this paper, results are discussed from a computational investigation of the interaction of an APPJ incident onto materials of varying permittivity, and their impact on the discharge dynamics of the plasma jet. The computer model used in this investigation solves Poisson's equation, transport equations for charged and neutral species, the electron energy equation, and the Navier-Stokes equations for the neutral gas flow. The APPJ is sustained in He/O2 = 99.8/0.2 flowing into humid air, and is directed onto dielectric surfaces in contact with ground with dielectric constants ranging from 2 to 80, and a grounded metal surface. Low values of relative permittivity encourage propagation of the electric field into the treated material and formation and propagation of a surface ionization wave. High values of relative permittivity promote the restrike of the ionization wave and the formation of a conduction channel between the plasma discharge and the treated surface. The distribution of space charge surrounding the APPJ is discussed.

  14. Multipactor Discharge on Metal and Dielectric Surfaces

    Science.gov (United States)

    Kishek, R. A.

    1997-11-01

    Multipactor is a recurrent rf breakdown phenomenon based on secondary electron emission. It occurs in a wide range of devices when the electron trajectories due to the applied rf are resonant with structures such as accelerators, coherent radiation sources, satellites, and ECRH/ICRH antennas. A simple model is used to study the temporal evolution of a first-order, two-surface multipactor discharge and its interaction with the surrounding rf structure. The loading of the structure by the changing multipactor current, a combination of de-tuning and of reducing the quality factor of the resonant structure, is found to cause saturation. A novel phase focusing mechanism is discovered in which the electrostatic repulsion among the space charge may result in the multipactor electrons being very tightly bunched. The theory predicts the parameter range over which a steady-state, 2-surface multipactor may occur, linking material properties to the dynamics of the discharge(R. A. Kishek, Y. Y. Lau, and D. Chernin, Phys. Plasmas 4, 863 (1997).). The analytic theory is in excellent agreement with the computational results of the model and is applied to documented experimental observations of multipactor. On a dielectric (such as an rf window), multipactor poses a different kind of problem. Charge accumulation on the dielectric sets up a DC electric field which affects the dynamics of the discharge. Monte Carlo simulations are used to construct susceptibility diagrams for a wide range of materials that will allow an immediate assessment of the range of rf power over which multipactor may be expected to occur.

  15. Diffusion of interstitial atoms in FCC metals after irradiation with 2 MeV electrons

    International Nuclear Information System (INIS)

    Kornmann, H.

    1980-01-01

    Selfdiffusion in nickel after electron irradiation has been restudied. The diffusion velocity near the surface and the diffusion constant in the interior of the crystal have been determined as a function of radiation flux and temperature. A special method for the measurement of diffusion has been improved, which is based on radioactive tracer atoms for indication and on ion etching for the removal of thin films. To improve additionally the accuracy of the technique tracer atoms are induced into the crystal by thermal diffusion and then irradiated with 2 MeV electrons. (orig./GSCH) [de

  16. Oxidation and metal-insertion in molybdenite surfaces: evaluation of charge-transfer mechanisms and dynamics

    Directory of Open Access Journals (Sweden)

    Shutthanandan V

    2008-06-01

    Full Text Available Abstract Molybdenum disulfide (MoS2, a layered transition-metal dichalcogenide, has been of special importance to the research community of geochemistry, materials and environmental chemistry, and geotechnical engineering. Understanding the oxidation behavior and charge-transfer mechanisms in MoS2 is important to gain better insight into the degradation of this mineral in the environment. In addition, understanding the insertion of metals into molybdenite and evaluation of charge-transfer mechanism and dynamics is important to utilize these minerals in technological applications. Furthermore, a detailed investigation of thermal oxidation behavior and metal-insertion will provide a basis to further explore and model the mechanism of adsorption of metal ions onto geomedia. The present work was performed to understand thermal oxidation and metal-insertion processes of molybdenite surfaces. The analysis was performed using atomic force microscopy (AFM, scanning electron microscopy (SEM, transmission electron microscopy (TEM, Rutherford backscattering spectrometry (RBS, and nuclear reaction analysis (NRA. Structural studies using SEM and TEM indicate the local-disordering of the structure as a result of charge-transfer process between the inserted lithium and the molybdenite layer. Selected area electron diffraction measurements indicate the large variations in the diffusivity of lithium confirming that the charge-transfer is different along and perpendicular to the layers in molybdenite. Thermal heating of molybenite surface in air at 400°C induces surface oxidation, which is slow during the first hour of heating and then increases significantly. The SEM results indicate that the crystals formed on the molybdenite surface as a result of thermal oxidation exhibit regular thin-elongated shape. The average size and density of the crystals on the surface is dependent on the time of annealing; smaller size and high density during the first one-hour and

  17. Heavy metal concentration of settled surface dust in residential building

    International Nuclear Information System (INIS)

    Nor Aimi abdul Wahab; Fairus Muhamad Darus; Norain Isa; Siti Mariam Sumari; Nur Fatihah Muhamad Hanafi

    2012-01-01

    The concentrations of heavy metals (Cu, Ni, Pb and Zn) in settled surface dust were collected from nine residential buildings in different areas in Seberang Prai Tengah District, Pulau Pinang. The samples of settled surface dust were collected in 1 m 2 area by using a polyethylene brush and placed in the dust pan by sweeping the living room floor most accessible to the occupants. Heavy metals concentrations were determined by using inductively coupled plasma optical emission spectrometer (ICP-OES) after digestion with nitric acid and sulphuric acid. The results show that the range of heavy metals observed in residential buildings at Seberang Prai Tengah were in the range of 2.20-14.00 mg/ kg, 1.50-32.70 mg/ kg, 1.50-76.80 mg/ kg and 14.60-54.40 mg/ kg for Cu, Ni, Pb and Zn respectively. The heavy metal concentration in the investigated areas followed the order: Pb > Zn > Ni > Cu. Statistical analysis indicates significant correlation between all the possible pairs of heavy metal. The results suggest a likely common source for the heavy metal contamination, which could be traced most probably to vehicular emissions, street dust and other related activities. (author)

  18. Comprehensive uranium thiophosphate chemistry: Framework compounds based on pseudotetrahedrally coordinated central metal atoms

    International Nuclear Information System (INIS)

    Neuhausen, Christine; Panthoefer, Martin; Tremel, Wolfgang; Hatscher, Stephan T.; Urland, Werner

    2013-01-01

    The new ternary compounds UP 2 S 6 , UP 2 S 7 , U(P 2 S 6 ) 2 , and U 3 (PS 4 ) 4 were prepared from uranium metal, phosphorus pentasulfide, and sulfur at 700 C. The crystal structures were determined by single-crystal X-ray diffraction methods. UP 2 S 6 (I) crystallizes in the ZrP 2 S 6 structure type [tetragonal, P4 2 /m, a = 6.8058(7) Aa, c = 9.7597(14) Aa, Z = 2], which consists of central uranium(IV) atoms coordinated by P 2 S 6 4- anions (staggered conformation). The anions are two-dimensional connectors for four uranium cations arranged in one plane. The structure of UP 2 S 7 (II) [orthorhombic, Fddd, a = 8.9966(15) Aa, b = 15.2869(2) Aa, c = 30.3195(5) Aa, Z = 16] is closely related to the monoclinic ZrP 2 S 7 structure type. It consists of U 4+ cations linked by P 2 S 7 4- ligands, the resulting 3D network contains large pores (diameter approx. 3.5 x 16.7 Aa). In the previously reported compound U(P 2 S 6 ) 2 (III) [I4 1 /a, a = 12.8776(9) Aa, c = 9.8367(10) Aa, Z = 2], the metal atoms are coordinated by four bidentate P 2 S 6 2- ligands. This arrangement can be considered as a pseudotetrahedral coordination of the uranium atoms by the linear ligands. Three of the resulting diamondoid frameworks are inseparably interwoven in order to optimize space filling. U 3 (PS 4 ) 4 (IV) [I4 1 /acd, a = 10.7440(9) Aa, c = 19.0969(2) Aa, Z = 2] crystallizes in a defect variant of the PrPS 4 structure type, with 50 % of the U2 sites statistically occupied with uranium atoms. The resulting stoichiometry is U 3 (PS 4 ) 4 with tetravalent uranium atoms. The structure of U 3 (PS 4 ) 4 consists of uranium atoms connected by PS 4 3- groups, each PS 4 group linking four central uranium atoms. Vibrational spectra, which were recorded for I-III, show good agreement between the obtained results and the expected values for the anionic units, while magnetic measurements confirm the presence of tetravalent uranium. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGa

  19. Determination of toxic metals in some herbal drugs through atomic absorption spectroscopy.

    Science.gov (United States)

    Hina, Bushra; Rizwani, Ghazala Hafeez; Naseem, Shahid

    2011-07-01

    This study presents a picture of occurrence of heavy metals (Pb, Cd, Cu, Cr, Co, Fe, Ni, Zn) in some selected valuable herbal drugs (G. glabra, O. bracteatum, V. odorata , F. vulgare, C. cyminum, C. sativum, and Z. officinalis) purchased from three different zones (southern, eastern, and western) of Karachi city using atomic absorption spectrophotometer. Heavy metal concentrations in these drugs were found in the range of: 3.26-30.46 for Pb, 1.6-4.91 for Cd, 0.65-120.21 for Cu, 83.74-433.76 for Zn, 1.61-186.75 for Cr, 0.48-76.97 for Ni, 5.54-77.97 for Co and 65.68-1652.89 µg/g for Fe. Percentage of heavy metals that were found beyond the permissible limits were: 71.4% for Pb, 28.51% for Cd, 14.2% for Cu, and 9.5 % for Cr. Significant difference was noticed for each heavy metal among herbal drugs as well as their zones of collection using two way ANOVA followed by least significant (LSD) test at pmetal contaminant of herbal drugs by environmental pollution, as well as to highlight the health risks associated with the use of such herbal drugs that contain high levels of toxic heavy metals.

  20. Atomic mechanism of shear localization during indentation of a nanostructured metal

    International Nuclear Information System (INIS)

    Sansoz, F.; Dupont, V.

    2007-01-01

    Shear localization is an important mode of deformation in nanocrystalline metals. However, it is very difficult to verify the existence of local shear planes in nanocrystalline metals experimentally. Sharp indentation techniques may provide novel opportunities to investigate the effect of shear localization at different length scales, but the relationship between indentation response and atomic-level shear band formation has not been fully addressed. This paper describes an effort to provide direct insight on the mechanism of shear localization during indentation of nanocrystalline metals from atomistic simulations. Molecular statics is performed with the quasi-continuum method to simulate the indentation of single crystal and nanocrystalline Al with a sharp cylindrical probe. In the nanocrystalline regime, two grain sizes are investigated, 5 nm and 10 nm. We find that the indentation of nanocrystalline metals is characterized by serrated plastic flow. This effect seems to be independent of the grain size. Serration in nanocrystalline metals is found to be associated with the formation of shear bands by sliding of aligned interfaces and intragranular slip, which results in deformation twinning

  1. The Impact of Road Maintenance Substances on Metals Surface Corrosion

    Directory of Open Access Journals (Sweden)

    Jolita Petkuvienė

    2011-04-01

    Full Text Available The purpose of research is to assess changes in the visual metal surface due to the exposure of road maintenance salts and molasses (‘Safecote’. Chlorides of deicing salts (NaCl, CaCl2 are the main agents affecting soil and water resources as well as causing the corrosion of roadside metallic elements. Molasses (‘Safecote’ is offered as an alternative to deice road pavement by minimizing the corrosion of metal elements near the road. A laboratory experiment was carried out to immerse and spray metals with NaCl, CaCl2, NaCl:CaCl2 and NaCl:Safecote solutions. The obtained results showed that NaCl:Safecote solution had the lowest coating with corrosion products (the average 17±4 % of the surface. The solutions of NaCl, CaCl2 and NaCl:CaCl2 had the highest percentage rate of the corrosion product on the metal surface reaching an average of 33±5 %. Article in English

  2. Scattering of hyperthermal argon atoms from clean and D-covered Ru surfaces

    NARCIS (Netherlands)

    Ueta, H.; Gleeson, M.A.; Kleyn, A.W.

    2011-01-01

    Hyperthermal Ar atoms were scattered from a Ru(0001) surface held at temperatures of 180, 400 and 600 K, and from a Ru(0001)-(1×1)D surface held at 114 and 180 K. The resultant angular intensity and energy distributions are complex. The in-plane angular distributions have narrow (FWHM ≤ 10°)

  3. Hydrophilization of Poly(ether ether ketone) Films by Surface-initiated Atom Transfer Radical Polymerization

    DEFF Research Database (Denmark)

    Fristrup, Charlotte Juel; Eskimergen, Rüya; Burkrinsky, J.T.

    2008-01-01

    -modified PEEK using Surface-Initiated Atom Transfer Radical Polymerization (SI ATRP). Surface reduction of PEEK to form hydroxyl groups [1, 2, 3] was .performed prior to the attachment of 2-bromoisobutyrate initiating groups. Each modification step of PEEK as well as the polymer grafting was followed...... and confirmed by ATR FTIR, water contact ang;le, and Thermal Gravimetric Analysis (TGA). The surface topography was evaluated by "Atomic Force Microscopy (AFM). X-ray Photoelectron Spectroscopy (XPS) has been used to investigate the degree of functionalization. The performed modification allowed for successful...

  4. Surface modification of polystyrene with atomic oxygen radical anions-dissolved solution

    International Nuclear Information System (INIS)

    Wang Lian; Yan Lifeng; Zhao Peitao; Torimoto, Yoshifumi; Sadakata, Masayoshi; Li Quanxin

    2008-01-01

    A novel approach to surface modification of polystyrene (PS) polymer with atomic oxygen radical anions-dissolved solution (named as O - water) has been investigated. The O - water, generated by bubbling of the O - (atomic oxygen radical anion) flux into the deionized water, was characterized by UV-absorption spectroscopy and electron paramagnetic resonance (EPR) spectroscopy. The O - water treatments caused an obvious increase of the surface hydrophilicity, surface energy, surface roughness and also caused an alteration of the surface chemical composition for PS surfaces, which were indicated by the variety of contact angle and material characterization by atomic force microscope (AFM) imaging, field emission scanning electron microscopy (FESEM), X-ray photoelectron spectroscopy (XPS), and attenuated total-reflection Fourier transform infrared (ATR-FTIR) measurements. Particularly, it was found that some hydrophilic groups such as hydroxyl (OH) and carbonyl (C=O) groups were introduced onto the polystyrene surfaces via the O - water treatment, leading to the increases of surface hydrophilicity and surface energy. The active oxygen species would react with the aromatic ring molecules on the PS surfaces and decompose the aromatic compounds to produce hydrophilic hydroxyl and carbonyl compounds. In addition, the O - water is also considered as a 'clean solution' without adding any toxic chemicals and it is easy to be handled at room temperature. Present method may suit to the surface modification of polymers and other heat-sensitive materials potentially

  5. SASP '86: Symposium on atomic and surface physics

    International Nuclear Information System (INIS)

    Howorka, F.; Lindinger, W.; Maerk, T.D.

    1986-02-01

    71 papers are presented on subject matters indicated in the section headings: 1) Ion-neutral and neutral-neutral interactions in the gas phase; 2) Laser physics and photonics; 3) Electron collisions and electronic capture; 4) Ion-surface interaction and plasma-related effects; 5) Cluster physics. 70 thereof are of INIS interested and are treated separately. (G.Q.)

  6. A highly efficient surface plasmon polaritons excitation achieved with a metal-coupled metal-insulator-metal waveguide

    Directory of Open Access Journals (Sweden)

    Hongyan Yang

    2014-12-01

    Full Text Available We propose a novel metal-coupled metal-insulator-metal (MC-MIM waveguide which can achieve a highly efficient surface plasmon polaritons (SPPs excitation. The MC-MIM waveguide is formed by inserting a thin metal film in the insulator of an MIM. The introduction of the metal film, functioning as an SPPs coupler, provides a space for the interaction between SPPs and a confined electromagnetic field of the intermediate metal surface, which makes energy change and phase transfer in the metal-dielectric interface, due to the joint action of incomplete electrostatic shielding effect and SPPs coupling. Impacts of the metal film with different materials and various thickness on SPPs excitation are investigated. It is shown that the highest efficient SPPs excitation is obtained when the gold film thickness is 60 nm. The effect of refractive index of upper and lower symmetric dielectric layer on SPPs excitation is also discussed. The result shows that the decay value of refractive index is 0.3. Our results indicate that this proposed MC-MIM waveguide may offer great potential in designing a new SPPs source.

  7. He atom surface scattering: Surface dynamics of insulators, overlayers and crystal growth

    International Nuclear Information System (INIS)

    1992-01-01

    Investigations have focused primarily on surface structure and dynamics of ionic insulators, epitaxial growth onto alkali halide crystals and multiphoton studies. The surface dynamics of RbCl has been re-examined. We have developed a simple force constant model which provides insight into the dynamics of KBr overlayers on NaCl(001), a system with a large lattice mismatch. The KBr/NaCl(001) results are compared to Na/Cu(001) and NaCl/Ge(001). We have completed epitaxial growth experiments for KBr onto RbCl(001). Slab dynamics calculations using a shell model for this system with very small lattice mismatch are being carried out in collaboration with Professor Manson of Clemson University and with Professor Schroeder in Regensburg, Germany. Extensive experiments on multiphoton scattering of helium atoms onto NaCl and, particularly, LiF have been carried out and the theory has been developed to a rather advanced stage by Professor Manson. This work will permit the extraction of more information from time-of-flight spectra. It is shown that the theoretical model provides a very good description of the multiphoton scattering from organic films. Work has started on self-assembling organic films on gold (alkyl thiols/Au(111)). We have begun to prepare and characterize the gold crystal; one of the group members has spent two weeks at the Oak Ridge National Laboratory learning the proper Au(111) preparation techniques. One of our students has carried out neutron scattering experiments on NiO, measuring both bulk phonon and magnon dispersion curves

  8. Atomic structure of nanoscale quasicrystal-forming Zr-noble metal binary metallic glasses

    Energy Technology Data Exchange (ETDEWEB)

    Saida, J., E-mail: jsaida@cir.tohoku.ac.jp [Center for Interdisciplinary Research, Tohoku University, Aramaki Aoba, Aoba-ku, Sendai 980-8578 (Japan); Itoh, K. [Graduate School of Education, Okayama University, Tsushimanaka, Kita-ku, Okayama 700-8530 (Japan); Sanada, T. [Research Department, Nissan ARC Ltd., Natsushima, Yokosuka 237-0061 (Japan); Sato, S. [Institute for Materials Research, Tohoku University, Katahira, Aoba-ku, Sendai 980-8577 (Japan); Imafuku, M. [Faculty of Engineering, Tokyo City University, Setagaya-ku, Tokyo 158-8557 (Japan); Ohnuma, M. [National Institute of Materials Science (NIMS), Sengen, Tsukuba, Ibaraki 305-0047 (Japan); Inoue, A. [WPI-AIMR, Tohoku University, Katahira, Aoba-ku, Sendai 980-8577 (Japan)

    2011-06-15

    Research highlights: > Zr{sub 70}Pd{sub 30} and Zr{sub 80}Pt{sub 20} are the quasicrystal (QC)-forming glassy alloys. > The QC phase precipitates by a cooperative motion of atoms or clusters. > Relatively perfect icosahedrons frequently exist around Zr in Zr{sub 70}Pd{sub 30}, however, distorted icosahedral-like clusters are formed around Zr and Pt in Zr{sub 80}Pt{sub 20}. > The QC phase formation originates from a different mechanism in the two alloys. - Abstract: We report the results of the local structural evaluation and mechanism of QC formation in the Zr{sub 70}Pd{sub 30} and Zr{sub 80}Pt{sub 20} glassy alloys. Voronoi analysis indicates the difference of local environment between two alloys. The perfect icosahedron frequently exists around Zr atom and major polyhedra have prism-like structure around Pd in Zr{sub 70}Pd{sub 30}. In contrast, icosahedral-like distorted polyhedra formation is favorable around Pt as well as Zr in Zr{sub 80}Pt{sub 20}. It is therefore, concluded that the quasicrystallization originates from the medium-range order based on the Zr-centered perfect icosahedron and the Pd-centered prism-like ones remain during the QC phase formation in Zr{sub 70}Pd{sub 30}. Icosahedral-like local structure around Zr and Pt might contribute together to the nucleation of QC phase in Zr{sub 80}Pt{sub 20}. This feature with a different mechanism of QC formation in the two alloys may correlate to the difference of solute concentration and the structure of stable crystalline phase after the decomposition of QC phase.

  9. Search for magnetism in transition metal atoms doped tetragonal graphene: A DFT approach

    Science.gov (United States)

    Chowdhury, Suman; Majumdar, Arnab; Jana, Debnarayan

    2017-11-01

    The discovery of different two-dimensional (2D) materials both theoretically and experimentally, can change the scenario of the current electronic industry because of their intriguing properties. Among the 2D materials, the first one which was discovered experimentally was graphene. In this work we have studied the electronic and magnetic properties of a new allotrope of disordered graphene, which is not hexagonal, rather possesses tetragonal symmetry known as T-graphene (TG). Density functional theory (DFT) has been thoroughly employed to study the relevant electronic properties. In previous works, it has been reported that pristine TG is non-magnetic. It is also known that, introducing transition metal (TM) atoms is a feasible way to control the electronic and magnetic properties. Here we have reported the relevant properties of four TM atoms i.e. Sc, V, Cr and Mn doped TG. From the defect formation energy study, it has been noticed that all the structures are endothermic in nature. For each case, we have found appreciable amount of magnetic moment. With increasing atomic weight of the dopant atom, the magnitude of the magnetic moment also increases. We have tried to explain this magnetic ordering with the help of spin-polarized partial density of states (PDOS). Controlling spin degrees of freedom is important for building spintronic devices. From that point of view, we hope this study will be useful to build TG based spintronic devices.

  10. Spin-dependent electronic transport properties of transition metal atoms doped α-armchair graphyne nanoribbons

    Science.gov (United States)

    Fotoohi, Somayeh; Haji-Nasiri, Saeed

    2018-04-01

    Spin-dependent electronic transport properties of single 3d transition metal (TM) atoms doped α-armchair graphyne nanoribbons (α-AGyNR) are investigated by non-equilibrium Green's function (NEGF) method combined with density functional theory (DFT). It is found that all of the impurity atoms considered in this study (Fe, Co, Ni) prefer to occupy the sp-hybridized C atom site in α-AGyNR, and the obtained structures remain planar. The results show that highly localized impurity states are appeared around the Fermi level which correspond to the 3d orbitals of TM atoms, as can be derived from the projected density of states (PDOS). Moreover, Fe, Co, and Ni doped α-AGyNRs exhibit magnetic properties due to the strong spin splitting property of the energy levels. Also for each case, the calculated current-voltage characteristic per super-cell shows that the spin degeneracy in the system is obviously broken and the current becomes strongly spin dependent. Furthermore, a high spin-filtering effect around 90% is found under the certain bias voltages in Ni doped α-AGyNR. Additionally, the structure with Ni impurity reveals transfer characteristic that is suitable for designing a spin current switch. Our findings provide a high possibility to design the next generation spin nanodevices with novel functionalities.

  11. Adhesion of streptococcus rattus and streptococcus mutans to metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Branting, C.; Linder, L.E.; Sund, M.-L.; Oden, A.; Wiatr-Adamczak, E.

    1988-01-01

    The adhesion of Streptococcus rattus BHT and Streptococcus mutans IB to metal specimens of amalgam, silver, tin and copper was studied using (6-/sup 3/H) thymidine labeled cells. In the standard assay the metal specimens were suspended by a nylon thread in an adhesion solution containing a chemically defined bacterial growth medium (FMC), sucrose, and radiolabeled bacteria. Maximum amounts of adhering bacteria were obtained after about 100 min of incubation. Saturation of the metal specimens with bacteria was not observed. Both strains also adhered in the absence of sucrose, indicating that glucan formation was not necessary for adhesion. However, in the presence of glucose, adhesion was only 26-45% of that observed in the presence of equimolar sucrose. Sucrose-dependent stimulation of adhesion seemed to be due to increased cell-to-cell adhesion capacity. Isolated radiolabeled water-insoluble and water-soluble polysaccharides produced from sucrose by S. rattus BHT were not adsorbed to the metal surfaces.

  12. Adhesion of streptococcus rattus and streptococcus mutans to metal surfaces

    International Nuclear Information System (INIS)

    Branting, C.; Linder, L.E.; Sund, M.-L.; Oden, A.; Wiatr-Adamczak, E.

    1988-01-01

    The adhesion of Streptococcus rattus BHT and Streptococcus mutans IB to metal specimens of amalgam, silver, tin and copper was studied using (6- 3 H) thymidine labeled cells. In the standard assay the metal specimens were suspended by a nylon thread in an adhesion solution containing a chemically defined bacterial growth medium (FMC), sucrose, and radiolabeled bacteria. Maximum amounts of adhering bacteria were obtained after about 100 min of incubation. Saturation of the metal specimens with bacteria was not observed. Both strains also adhered in the absence of sucrose, indicating that glucan formation was not necessary for adhesion. However, in the presence of glucose, adhesion was only 26-45% of that observed in the presence of equimolar sucrose. Sucrose-dependent stimulation of adhesion seemed to be due to increased cell-to-cell adhesion capacity. Isolated radiolabeled water-insoluble and water-soluble polysaccharides produced from sucrose by S. rattus BHT were not adsorbed to the metal surfaces. (author)

  13. Modification of solid surface by intense pulsed light-ion and metal-ion beams

    Science.gov (United States)

    Nakagawa, Y.; Ariyoshi, T.; Hanjo, H.; Tsutsumi, S.; Fujii, Y.; Itami, M.; Okamoto, A.; Ogawa, S.; Hamada, T.; Fukumaru, F.

    1989-03-01

    Metal surfaces of Al, stainless-steel and Ti were bombarded with focused intense pulsed proton and carbon ion beams (energy ˜ 80 keV, current density ≲ 1000 A/cm 2, pulse width ˜ 300 ns). Thin titanium carbide layers were produced by carbon-ion irradiation on the titanium surface. The observed molten surface structures and recrystallized layer (20 μm depth) indicated that the surfaces reached high temperatures as a result of the irradiation. The implantation of intense pulsed metal ion beams (Al +, ˜ 20 A/cm 2) with simultaneous deposition of anode metal vapor on Ti and Fe made a mixed layer of AlTi and AlFe of about 0.5 μm depth. Ti and B multilayered films evaporated on glass substrates were irradiated by intense pulsed proton beams of relatively lower current density (10-200 A/cm 2). Ti films containing B atoms above 10 at.% were obtained. When the current density was about 200 A/cm 2 diffraction peaks of TiB 2 appeared.

  14. Surface modification of acetaminophen particles by atomic layer deposition.

    Science.gov (United States)

    Kääriäinen, Tommi O; Kemell, Marianna; Vehkamäki, Marko; Kääriäinen, Marja-Leena; Correia, Alexandra; Santos, Hélder A; Bimbo, Luis M; Hirvonen, Jouni; Hoppu, Pekka; George, Steven M; Cameron, David C; Ritala, Mikko; Leskelä, Markku

    2017-06-15

    Active pharmaceutical ingredients (APIs) are predominantly organic solid powders. Due to their bulk properties many APIs require processing to improve pharmaceutical formulation and manufacturing in the preparation for various drug dosage forms. Improved powder flow and protection of the APIs are often anticipated characteristics in pharmaceutical manufacturing. In this work, we have modified acetaminophen particles with atomic layer deposition (ALD) by conformal nanometer scale coatings in a one-step coating process. According to the results, ALD, utilizing common chemistries for Al 2 O 3 , TiO 2 and ZnO, is shown to be a promising coating method for solid pharmaceutical powders. Acetaminophen does not undergo degradation during the ALD coating process and maintains its stable polymorphic structure. Acetaminophen with nanometer scale ALD coatings shows slowed drug release. ALD TiO 2 coated acetaminophen particles show cytocompatibility whereas those coated with thicker ZnO coatings exhibit the most cytotoxicity among the ALD materials under study when assessed in vitro by their effect on intestinal Caco-2 cells. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Technologies for protection of the Space Station power system surfaces in atomic oxygen environment

    Science.gov (United States)

    Nahra, Henry K.; Rutledge, Sharon K.

    1988-01-01

    Technologies for protecting Space Station surfaces from degradation caused by atomic oxygen are discussed, stressing protection of the power system surfaces. The Space Station power system is described and research concerning the solar array surfaces and radiator surfaces is examined. The possibility of coating the solar array sufaces with a sputter deposited thin film of silicon oxide containing small concentrations of polytetrafluoroethylene is presented. Hexamethyldisiloxane coating for these surfaces is also considered. For the radiator surfaces, possible coatings include silver teflon thermal coating and zinc orthotitanate.

  16. The radiologic decontamination of metal surfaces with new emulsion system

    International Nuclear Information System (INIS)

    Stjepanovic, N.; Mladenovic, V.; Lukovic, Z.; Ivkovic, S.

    1999-01-01

    The efficiencies of the emulsion FN-10 and FN-6 and detergent DV-60 in the radiological decontamination were investigated. The metal surfaces, clean and dirty, were contaminated with Cs-137, and decontaminated with water and appropriate solution. The most efficiency of DV-60 in both cases, was obtained. (author)

  17. Origin of metallic surface core-level shifts

    DEFF Research Database (Denmark)

    Aldén, Magnus; Skriver, Hans Lomholt; Abrikosov, I. A.

    1995-01-01

    The unique property of the open 4f energy shell in the lanthanide metals is used to show that the initial-state energy shift gives an insufficient description of surface core-level shifts. Instead a treatment, which fully includes the final-state screening, account for the experimentally observed...

  18. Hydrobiological constraints of trace metals in surface water, coastal ...

    African Journals Online (AJOL)

    SERVER

    2007-10-18

    Oct 18, 2007 ... of Calabar River are presented in Tables 1, 2 and 3. Table 4, 5 and 6 present the correlation matrices for sediment, surface water and N. lotus samples respec- tively, showing values of Pearson's correlation coefficient. (p<0.05, n=4) for pairs of heavy metals at the four locations. The concentrations of As, Cd, ...

  19. evaluation of metal contaminants of surface water sources in an ...

    African Journals Online (AJOL)

    SAMSUNG

    This study evaluated the potential health risks associated with domestic use of surface water from an active Pb-Zn mine pit, compared to a ... about the health and environmental risks associated with high levels of metal ... S. O. Ngele, Department of Industrial Chemistry, Ebonyi State University Abakaliki, Nigeria. E. J. Itumoh ...

  20. Graphene on metal surfaces and its hydrogen adsorption

    DEFF Research Database (Denmark)

    Andersen, Mie; Hornekær, L.; Hammer, B.

    2012-01-01

    The interaction of graphene with various metal surfaces is investigated using density functional theory and the meta-generalized gradient approximation (MGGA) M06-L functional. We demonstrate that this method is of comparable accuracy to the random-phase approximation (RPA). With M06-L we study l...