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.

Sodium Atoms in the Lunar Exotail: Observed Velocity and Spatial Distributions

Science.gov (United States)

Line, Michael R.; Mierkiewicz, E. J.; Oliversen, R. J.; Wilson, J. K.; Haffner, L. M.; Roesler, F. L.

2011-01-01

The lunar sodium tail extends long distances due to radiation pressure on sodium atoms in the lunar exosphere. Our earlier observations determined the average radial velocity of sodium atoms moving down the lunar tail beyond Earth along the Sun-Moon-Earth line (i.e., the anti-lunar point) to be 12.4 km/s. Here we use the Wisconsin H-alpha Mapper to obtain the first kinematically resolved maps of the intensity and velocity distribution of this emission over a 15 x times 15 deg region on the sky near the anti-lunar point. We present both spatially and spectrally resolved observations obtained over four nights around new moon in October 2007. The spatial distribution of the sodium atoms is elongated along the ecliptic with the location of the peak intensity drifting 3 degrees east along the ecliptic per night. Preliminary modeling results suggest that the spatial and velocity distributions in the sodium exotail are sensitive to the near surface lunar sodium velocity distribution and that observations of this sort along with detailed modeling offer new opportunities to describe the time history of lunar surface sputtering over several days.

Microscopic modeling of gas-surface scattering: II. Application to argon atom adsorption on a platinum (111) surface

Science.gov (United States)

Filinov, A.; Bonitz, M.; Loffhagen, D.

2018-06-01

A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The combined model is based on a classification of all atom trajectories according to their energies into trapped, quasi-trapped and scattering states. The number of particles in each of the three classes obeys coupled rate equations. The coefficients in the rate equations are the transition probabilities between these states which are obtained from MD simulations. While these rates are generally time-dependent, after a characteristic time scale t E of several tens of picoseconds they become stationary allowing for a rather simple analysis. Here, we investigate this time scale by analyzing in detail the temporal evolution of the energy distribution functions of the adsorbate atoms. We separately study the energy loss distribution function of the atoms and the distribution function of in-plane and perpendicular energy components. Further, we compute the sticking probability of argon atoms as a function of incident energy, angle and lattice temperature. Our model is important for plasma-surface modeling as it allows to extend accurate simulations to longer time scales.

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...

PREFACE: Atom-surface scattering Atom-surface scattering

Science.gov (United States)

Miret-Artés, Salvador

2010-08-01

resonances. This proposal was, in a certain sense, the result of many previous studies carried out by the authors studying the hard corrugated wall, the eikonal approximation and the quantum theory of surface scattering. His stays with J Lapujoulade's group in Saclay were very fruitful for understanding diffraction patterns, surface phonons and selective adsorption resonances in metal vicinal surfaces. Together with R H Ritchie, he proposed some corrections to Van der Waals forces in 1985 and 1986. Self-energies of a charge near a surface or image states or potentials for electrons were also studied in collaboration with R H Ritchie in Oak Ridge and P Echenique in San Sebastian. In particular, they proposed a theory for cluster impact fusion in 1990. With J P Toennies and his group and visitors in Göttingen, many experimental features or effects were interpreted with Dick's invaluable collaboration. Thus, for example, we have (i) the large-momentum transfer undulations observed in the angular distribution of He atoms scattered by a platinum surface in the presence of a single CO adsorbate (the so-called reflection symmetry interference); (ii) the inelastic interference structures of the frustrated translational mode of CO on a copper surface; (iii) defect mediated diffraction resonances; (iv) inelastic focusing; (v) diffraction from nanostructure transmission gratings, etc. With J G Skofronick and S A Safron and their group in Tallahassee, He atom inelastic scattering from insulator experiments were carried out to test his theory. With K-H Rieder and his group in Berlin, Dick mainly considered the scattering of atoms from clean surfaces and in the presence of defects at grazing angles. And, finally, with W Ernst and his group in Graz, glass surface dynamics was developed as well as observation of the so-called boson peak. Finally, I would like to express my sincere gratitude to all contributors and those who were contacted but could not participate in this festschrift. They

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°)

Resonance studies of H atoms adsorbed on frozen H2 surfaces

International Nuclear Information System (INIS)

Crampton, S.B.

1980-01-01

Observations are reported of the ground state hyperfine resonance of hydrogen atoms stored in a 5 cm. diameter bottle coated with frozen molecular hydrogen. Dephasing of the hyperfine resonance while the atoms are adsorbed produces frequency shifts which vary by a factor of two over the temperature range 3.7 K to 4.6 K and radiative decay rates which vary by a factor of five over this range. The magnitudes and temperature dependences of the frequency shifts and decay rates are consistent with a non-uniform distribution of surface adsorption energies with mean about 38(8) K, in agreement with theoretical estimates for a smooth surface. Extrapolation of the 30 nanosec. mean adsorption times at 4.2 K predicts very long adsorption times for H on H 2 below 1 K. Studies of level population recovery rates provide evidence for surface electron spin exchange collisions between adsorbed atoms with collision duration long compared to the hyperfine period, suggesting that the atoms are partially mobile on the surface. The lowest rates observed for level population recovery set a lower limit of about 500 atom-surface collisions at 4.2 K without recombination

A cellular automata simulation study of surface roughening resulting from multi-atom etch pit generation during sputtering

Energy Technology Data Exchange (ETDEWEB)

Toh, Y S; Nobes, M J; Carter, G [Dept. of Electronic and Electrical Engineering, Univ. of Salford (United Kingdom)

1992-04-01

A two-dimensional square matrix of pseudo-atomic positions is erected and atom removal from the ''surface'' is effected randomly. Either single atoms or groups of atoms (to simulate multi-atom pit generation) are removed. The characteristics of the evolving roughened, terraced ''surface'' are evaluated as a function of the total number of atoms, or equivalent numbers of atomic layers, removed. These characteristics include the ''mean'' position of the sputtered surface, the standard deviation of terrace length about the mean and the form of the terrace length distributions. The results of the single-atom removal mode compare exactly with theoretical predictions in that, for large numbers of atoms removed the depth position of the mean of the terrace length distribution is identical to the mean sputtered depth and the standard deviation increases as the square root of this depth. For multi-atom removal modes (which cannot be predicted theoretically) the standard deviation also increases as the square root of the mean sputtered depth but with a larger proportionality constant. The implications of these observations for the evolution of surface morphology during high yield sputtering is discussed. (orig.).

Atomic probes of surface structure and dynamics

International Nuclear Information System (INIS)

Heller, E.J.; Jonsson, H.

1992-01-01

The following were studied: New semiclassical method for scattering calculations, He atom scattering from defective Pt surfaces, He atom scattering from Xe overlayers, thermal dissociation of H 2 on Cu(110), spin flip scattering of atoms from surfaces, and Car-Parrinello simulations of surface processes

Atomic displacement distributions for light energetic atoms incident on heavy atom targets

International Nuclear Information System (INIS)

Brice, D.K.

1975-01-01

The depth distributions of atomic displacements produced by 4 to 100 keV H, D, and He ions incident on Cr, Mo, and W targets have been calculated using a sharp displacement threshold, E/sub d/ = 35 eV, and a previously described calculational procedure. These displacement depth distributions have been compared with the depth distributions of energy deposited into atomic processes to determine if a proportionality (modified Kinchin--Pease relationship) can be established. Such a relationship does exist for He ions and D ions incident on these metals at energies above 4 keV and 20 keV, respectively. For H ions the two distributions have significantly different shapes at all incident energies considered

Mechanism of formation and spatial distribution of lead atoms in quartz tube atomizers

Science.gov (United States)

Johansson, M.; Baxter, D. C.; Ohlsson, K. E. A.; Frech, W.

1997-05-01

The cross-sectional and longitudinal spatial distributions of lead atoms in a quartz tube (QT) atomizers coupled to a gas chromatograph have been investigated. A uniform analyte atom distribution over the cross-section was found in a QT having an inner diameter (i.d.) of 7 mm, whereas a 10 mm i.d. QT showed an inhomogeneous distribution. These results accentuate the importance of using QTs with i.d.s below 10 mm to fulfil the prerequirement of the Beer—Lambert law to avoid bent calibration curves. The influence of the make up gas on the formation of lead atoms from alkyllead compounds has been studied, and carbon monoxide was found equally efficient in promoting free atom formation as hydrogen. This suggests that hydrogen radicals are not essential for mediating the atomization of alkyllead in QT atomizers at ˜ 1200 K. Furthermore, thermodynamic equilibrium calculations describing the investigated system were performed supporting the experimental results. Based on the presented data, a mechanism for free lead atom formation in continuously heated QT atomizers is proposed; thermal atomization occurs under thermodynamic equilibrium conditions in a reducing gas. The longitudinal atom distribution has been further investigated applying other make up gases, N 2 and He. These results show the effect of the influx of atmospheric oxygen on the free lead atom formation. Calculations of the partial pressure of oxygen in the atomizer gas phase assuming thermodynamic equilibrium have been undertaken using a convective-diffusional model.

Scattering of atoms by molecules adsorbed at solid surfaces

International Nuclear Information System (INIS)

Parra, Zaida.

1988-01-01

The formalism of collisional time-correlation functions, appropriate for scattering by many-body targets, is implemented to study energy transfer in the scattering of atoms and ions from molecules adsorbed on metal surfaces. Double differential cross-sections for the energy and angular distributions of atoms and ions scattered by a molecule adsorbed on a metal surface are derived in the limit of impulsive collisions and within a statistical model that accounts for single and double collisions. They are found to be given by the product of an effective cross-section that accounts for the probability of deflection into a solid angle times a probability per unit energy transfer. A cluster model is introduced for the vibrations of an adsorbed molecule which includes the molecular atoms, the surface atoms binding the molecule, and their nearest neighbors. The vibrational modes of CO adsorbed on a Ni(001) metal surface are obtained using two different cluster models to represent the on-top and bridge-bonding situations. A He/OC-Ni(001) potential is constructed from a strongly repulsive potential of He interacting with the oxygen atom in the CO molecule and a van der Waals attraction accounting for the He interaction with the free Ni(001) surface. A potential is presented for the Li + /OC-Ni(001) where a coulombic term is introduced to account for the image force. Trajectory studies are performed and analyzed in three dimensions to obtain effective classical cross-sections for the He/OC-Ni(001) and Li + /OC-Ni(001) systems. Results for the double differential cross-sections are presented as functions of scattering angles, energy transfer and collisional energy. Temperature dependence results are also analyzed. Extensions of the approach and inclusion of effects such as anharmonicity, collisions at lower energies, and applications of the approach to higher coverages are discussed

Energy exchange in thermal energy atom-surface scattering: impulsive models

International Nuclear Information System (INIS)

Barker, J.A.; Auerbach, D.J.

1979-01-01

Energy exchange in thermal energy atom surface collisions is studied using impulsive ('hard cube' and 'hard sphere') models. Both models reproduce the observed nearly linear relation between outgoing and incoming energies. In addition, the hard-sphere model accounts for the widths of the outcoming energy distributions. (Auth.)

Measurement of light-atom distributions in solids

International Nuclear Information System (INIS)

Blewer, R.S.

1977-01-01

We have developed a sensitive technique that is capable of nondestructively measuring the abundance and depth-distribution of isotopes of hydrogen or helium imbedded in a solid. The measurement is a form of ion-backscattering spectrometry which uses protons to probe within approximately 10μm of the surface of a solid. By analyzing the energy of the backscattered protons we can determine the number of atoms of a given mass present at various depths in the target material. This method permits detection of the lightest elements (i.e., those most difficult to detect by conventional ion-backscattering spectrometry) without sacrificing the capability of revealing the abundance and depth-distribution of heavier elements. For example, we have measured the initial distribution of helium implanted in a metal, then in subsequent measurements kept track of the helium migration

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

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

Ballistic Evaporation and Solvation of Helium Atoms at the Surfaces of Protic and Hydrocarbon Liquids.

Science.gov (United States)

Johnson, Alexis M; Lancaster, Diane K; Faust, Jennifer A; Hahn, Christine; Reznickova, Anna; Nathanson, Gilbert M

2014-11-06

Atomic and molecular solutes evaporate and dissolve by traversing an atomically thin boundary separating liquid and gas. Most solutes spend only short times in this interfacial region, making them difficult to observe. Experiments that monitor the velocities of evaporating species, however, can capture their final interactions with surface solvent molecules. We find that polarizable gases such as N2 and Ar evaporate from protic and hydrocarbon liquids with Maxwell-Boltzmann speed distributions. Surprisingly, the weakly interacting helium atom emerges from these liquids at high kinetic energies, exceeding the expected energy of evaporation from salty water by 70%. This super-Maxwellian evaporation implies in reverse that He atoms preferentially dissolve when they strike the surface at high energies, as if ballistically penetrating into the solvent. The evaporation energies increase with solvent surface tension, suggesting that He atoms require extra kinetic energy to navigate increasingly tortuous paths between surface molecules.

Influence of laser power on atom probe tomographic analysis of boron distribution in silicon

Energy Technology Data Exchange (ETDEWEB)

Tu, Y., E-mail: ytu@imr.tohoku.ac.jp [The Oarai Center, Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Takamizawa, H.; Han, B.; Shimizu, Y.; Inoue, K.; Toyama, T. [The Oarai Center, Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Yano, F. [The Oarai Center, Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Tokyo City University, Setagaya, Tokyo 158-8557 (Japan); Nishida, A. [Renesas Electronics Corporation, Hitachinaka, Ibaraki 312-8504 (Japan); Nagai, Y. [The Oarai Center, Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan)

2017-02-15

The relationship between the laser power and the three-dimensional distribution of boron (B) in silicon (Si) measured by laser-assisted atom probe tomography (APT) is investigated. The ultraviolet laser employed in this study has a fixed wavelength of 355 nm. The measured distributions are almost uniform and homogeneous when using low laser power, while clear B accumulation at the low-index pole of single-crystalline Si and segregation along the grain boundaries in polycrystalline Si are observed when using high laser power (100 pJ). These effects are thought to be caused by the surface migration of atoms, which is promoted by high laser power. Therefore, for ensuring a high-fidelity APT measurement of the B distribution in Si, high laser power is not recommended. - Highlights: • Influence of laser power on atom probe tomographic analysis of B distribution in Si is investigated. • When using high laser power, inhomogeneous distributions of B in single-crystalline and polycrystalline Si are observed. • Laser promoted migration of B atoms over the specimen is proposed to explain these effects.

Structures of adsorbed CO on atomically smooth and on stepped sngle crystal surfaces

International Nuclear Information System (INIS)

Madey, T.E.; Houston, J.E.

1980-01-01

The structures of molecular CO adsorbed on atomically smooth surfaces and on surfaces containing monatomic steps have been studied using the electron stimulated desorption ion angular distribution (ESDIAD) method. For CO adsorbed on the close packed Ru(001) and W(110) surfaces, the dominant bonding mode is via the carbon atom, with the CO molecular axis perpendicular to the plane of the surface. For CO on atomicaly rough Pd(210), and for CO adsorbed at step sites on four different surfaces vicinal to W(110), the axis of the molecule is tilted or inclined away from the normal to the surface. The ESDIAD method, in which ion desorption angles are related to surface bond angles, provides a direct determination of the structures of adsorbed molecules and molecular complexes on surfaces

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).

Diamond surface: atomic and electronic structure

International Nuclear Information System (INIS)

Pate, B.B.

1984-01-01

Experimental studies of the diamond surface (with primary emphasis on the (111) surface) are presented. Aspects of the diamond surface which are addressed include (1) the electronic structure, (2) the atomic structure, and (3) the effect of termination of the lattice by foreign atoms. Limited studies of graphite are discussed for comparison with the diamond results. Experimental results from valence band and core level photoemission spectroscopy (PES), Auger electron spectroscopy (AES), low energy electron diffraction (LEED), and carbon 1s near edge x-ray absorption fine structure (NEXAFS) spectroscopy (both the total electron yield (TEY) and Auger electron yield (AEY) techniques) are used to study and characterize both the clean and hydrogenated surface. In addition, the interaction of hydrogen with the diamond surface is examined using results from vibrational high resolution low energy electron loss spectroscopy (in collaboration with Waclawski, Pierce, Swanson, and Celotta at the National Bureau of Standards) and photon stimulated ion desorption (PSID) yield at photon energies near the carbon k-edge (hv greater than or equal to 280 eV). Both EELS and PSID verify that the mechanically polished 1 x 1 surface is hydrogen terminated and also that the reconstructed surface is hydrogen free. The (111) 2 x 2/2 x 1 reconstructed surface is obtained from the hydrogenated (111) 1 x 1:H surface by annealing to approx. = 1000 0 C. We observe occupied intrinsic surface states and a surface chemical shift (0.95 +- 0.1 eV) to lower binding energy of the carbon 1s level on the hydrogen-free reconstructed surface. Atomic hydrogen is found to be reactive with the reconstructed surface, while molecular hydrogen is relatively inert. Exposure of the reconstructed surface to atomic hydrogen results in chemisorption of hydrogen and removal of the intrinsic surface state emission in and near the band gap region

Observation of Atom Wave Phase Shifts Induced by Van Der Waals Atom-Surface Interactions

International Nuclear Information System (INIS)

Perreault, John D.; Cronin, Alexander D.

2005-01-01

The development of nanotechnology and atom optics relies on understanding how atoms behave and interact with their environment. Isolated atoms can exhibit wavelike (coherent) behavior with a corresponding de Broglie wavelength and phase which can be affected by nearby surfaces. Here an atom interferometer is used to measure the phase shift of Na atom waves induced by the walls of a 50 nm wide cavity. To our knowledge this is the first direct measurement of the de Broglie wave phase shift caused by atom-surface interactions. The magnitude of the phase shift is in agreement with that predicted by Lifshitz theory for a nonretarded van der Waals interaction. This experiment also demonstrates that atom waves can retain their coherence even when atom-surface distances are as small as 10 nm

The angular distributions of sputtered indium atoms at different temperature

International Nuclear Information System (INIS)

Zhang Jiping; Wang Zhenxia; Tao Zhenlan; Pan Jisheng

1993-01-01

The effect of temperature and surface topography on the angular distribution of indium atoms was studied under bombardment by 2T KeV Ar + ions at normal incidence. Experiments were carried out on two samples, A and B, at 25 o C and 70 o C respectively. The function Y(θ) = a cosθ + b cos n θ, where θ is the sputtering angle, was found to fit the experimental data. The term (a cos θ) corresponds to the cosine distribution predicted by random collision cascade theory, and the term (b cos n θ) is dependent on factors such as the surface topography. For sample A, a∼b, whereas for sample B a< b. The surface of A consisted of flat and pebble like regions of almost equal area while the surface of B was more cratered. An explanation of the fitting values of a,b and n is given in terms of the shielding effects of the different structures. (UK)

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.

Mapping Hydrophobicity on the Protein Molecular Surface at Atom-Level Resolution

Science.gov (United States)

Nicolau Jr., Dan V.; Paszek, Ewa; Fulga, Florin; Nicolau, Dan V.

2014-01-01

A precise representation of the spatial distribution of hydrophobicity, hydrophilicity and charges on the molecular surface of proteins is critical for the understanding of the interaction with small molecules and larger systems. The representation of hydrophobicity is rarely done at atom-level, as this property is generally assigned to residues. A new methodology for the derivation of atomic hydrophobicity from any amino acid-based hydrophobicity scale was used to derive 8 sets of atomic hydrophobicities, one of which was used to generate the molecular surfaces for 35 proteins with convex structures, 5 of which, i.e., lysozyme, ribonuclease, hemoglobin, albumin and IgG, have been analyzed in more detail. Sets of the molecular surfaces of the model proteins have been constructed using spherical probes with increasingly large radii, from 1.4 to 20 Å, followed by the quantification of (i) the surface hydrophobicity; (ii) their respective molecular surface areas, i.e., total, hydrophilic and hydrophobic area; and (iii) their relative densities, i.e., divided by the total molecular area; or specific densities, i.e., divided by property-specific area. Compared with the amino acid-based formalism, the atom-level description reveals molecular surfaces which (i) present an approximately two times more hydrophilic areas; with (ii) less extended, but between 2 to 5 times more intense hydrophilic patches; and (iii) 3 to 20 times more extended hydrophobic areas. The hydrophobic areas are also approximately 2 times more hydrophobicity-intense. This, more pronounced “leopard skin”-like, design of the protein molecular surface has been confirmed by comparing the results for a restricted set of homologous proteins, i.e., hemoglobins diverging by only one residue (Trp37). These results suggest that the representation of hydrophobicity on the protein molecular surfaces at atom-level resolution, coupled with the probing of the molecular surface at different geometric resolutions

Formation of hollow atoms above a surface

Science.gov (United States)

Briand, Jean Pierre; Phaneuf, Ronald; Terracol, Stephane; Xie, Zuqi

2012-06-01

Slow highly stripped ions approaching or penetrating surfaces are known to capture electrons into outer shells of the ions, leaving the innermost shells empty, and forming hollow atoms. Electron capture occurs above and below the surfaces. The existence of hollow atoms below surfaces e.g. Ar atoms whose K and L shells are empty, with all electrons lying in the M and N shells, was demonstrated in 1990 [1]. At nm above surfaces, the excited ions may not have enough time to decay before hitting the surfaces, and the formation of hollow atoms above surfaces has even been questioned [2]. To observe it, one must increase the time above the surface by decelerating the ions. We have for the first time decelerated O^7+ ions to energies as low as 1 eV/q, below the minimum energy gained by the ions due to the acceleration by their image charge. As expected, no ion backscattering (trampoline effect) above dielectric (Ge) was observed and at the lowest ion kinetic energies, most of the observed x-rays were found to be emitted by the ions after surface contact. [4pt] [1] J. P. Briand et al., Phys.Rev.Lett. 65(1990)159.[0pt] [2] J.P. Briand, AIP Conference Proceedings 215 (1990) 513.

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.

Quasiclassical Studies of Eley-Rideal and Hot Atom Reactions on Surface: H(D)→D(H)+Cu(111)

International Nuclear Information System (INIS)

Vurdu, C.D.

2004-01-01

Randomly distributed hydrogen adsorbates on the surface of Cu(1 1 1) are used to form 0.50, 0.25 and 0.15 monolayers of coverages to simulate D(H)→H(D) + Cu(111) system at 30 K and 94 K surface temperatures. The interaction of this system is mimicked by a LEPS function which is parameterized by using the energy points which were calculated by a density-functional theory method and the generalized gradient approximation for the exchange-correlation energy for various configurations of one a,nd two hydrogen atoms on the Cu(111) surface. Our results on H 2 , D 2 , and HD formations via Eley-Redial and hot-atom mechanisms will be presented at these temperatures. Probabilities for the rotational, vibrational, total and translational energy distributions of the products are calculated. In addition traping onto the surface, inelastic reflection of the incident projectile and penetration of the adsorbate or projectile atom into the slab is analyzed. Hot-atom pathways for product formations are shown to make significant contributions

Self-excitation of Rydberg atoms at a metal surface

DEFF Research Database (Denmark)

Bordo, Vladimir

2017-01-01

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...... 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...... atoms in which this effect should be most pronounced is proposed and the necessary estimates are given....

Effect of SP-C on surface potential distribution in pulmonary surfactant: Atomic force microscopy and Kelvin probe force microscopy study

International Nuclear Information System (INIS)

Hane, Francis; Moores, Brad; Amrein, Matthias; Leonenko, Zoya

2009-01-01

The air-lung interface is covered by a molecular film of pulmonary surfactant (PS). The major function of the film is to reduce the surface tension of the lung's air-liquid interface, providing stability to the alveolar structure and reducing the work of breathing. Earlier we have shown that function of bovine lipid extract surfactant (BLES) is related to the specific molecular architecture of surfactant films. Defined molecular arrangement of the lipids and proteins of the surfactant film also give rise to a local highly variable electrical surface potential of the interface. In this work we investigated a simple model of artificial lung surfactant consisting of DPPC, eggPG, and surfactant protein C (SP-C). Effects of surface compression and the presence of SP-C on the monolayer structure and surface potential distribution were investigated using atomic force microscopy (AFM) and Kelvin probe force microscopy (KPFM). We show that topography and locally variable surface potential of DPPC-eggPG lipid mixture are similar to those of pulmonary surfactant BLES in the presence of SP-C and differ in surface potential when SP-C is absent.

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.)

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

Controlling stray electric fields on an atom chip for experiments on Rydberg atoms

Science.gov (United States)

Davtyan, D.; Machluf, S.; Soudijn, M. L.; Naber, J. B.; van Druten, N. J.; van Linden van den Heuvell, H. B.; Spreeuw, R. J. C.

2018-02-01

Experiments handling Rydberg atoms near surfaces must necessarily deal with the high sensitivity of Rydberg atoms to (stray) electric fields that typically emanate from adsorbates on the surface. We demonstrate a method to modify and reduce the stray electric field by changing the adsorbate distribution. We use one of the Rydberg excitation lasers to locally affect the adsorbed dipole distribution. By adjusting the averaged exposure time we change the strength (with the minimal value less than 0.2 V /cm at 78 μ m from the chip) and even the sign of the perpendicular field component. This technique is a useful tool for experiments handling Rydberg atoms near surfaces, including atom chips.

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.

Surface modification of highly oriented pyrolytic graphite by reaction with atomic nitrogen at high temperatures

International Nuclear Information System (INIS)

Zhang Luning; Pejakovic, Dusan A.; Geng Baisong; Marschall, Jochen

2011-01-01

Dry etching of {0 0 0 1} basal planes of highly oriented pyrolytic graphite (HOPG) using active nitridation by nitrogen atoms was investigated at low pressures and high temperatures. The etching process produces channels at grain boundaries and pits whose shapes depend on the reaction temperature. For temperatures below 600 deg. C, the majority of pits are nearly circular, with a small fraction of hexagonal pits with rounded edges. For temperatures above 600 deg. C, the pits are almost exclusively hexagonal with straight edges. The Raman spectra of samples etched at 1000 deg. C show the D mode near 1360 cm -1 , which is absent in pristine HOPG. For deep hexagonal pits that penetrate many graphene layers, neither the surface number density of pits nor the width of pit size distribution changes substantially with the nitridation time, suggesting that these pits are initiated at a fixed number of extended defects intersecting {0 0 0 1} planes. Shallow pits that penetrate 1-2 graphene layers have a wide size distribution, which suggests that these pits are initiated on pristine graphene surfaces from lattice vacancies continually formed by N atoms. A similar wide size distribution of shallow hexagonal pits is observed in an n-layer graphene sample after N-atom etching.

Semiclassical multi-phonon theory for atom-surface scattering: Application to the Cu(111) system.

Science.gov (United States)

Daon, Shauli; Pollak, Eli

2015-05-07

The semiclassical perturbation theory of Hubbard and Miller [J. Chem. Phys. 80, 5827 (1984)] is further developed to include the full multi-phonon transitions in atom-surface scattering. A practically applicable expression is developed for the angular scattering distribution by utilising a discretized bath of oscillators, instead of the continuum limit. At sufficiently low surface temperature good agreement is found between the present multi-phonon theory and the previous one-, and two-phonon theory derived in the continuum limit in our previous study [Daon, Pollak, and Miret-Artés, J. Chem. Phys. 137, 201103 (2012)]. The theory is applied to the measured angular distributions of Ne, Ar, and Kr scattered from a Cu(111) surface. We find that the present multi-phonon theory substantially improves the agreement between experiment and theory, especially at the higher surface temperatures. This provides evidence for the importance of multi-phonon transitions in determining the angular distribution as the surface temperature is increased.

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)

Effects of temperature and surface orientation on migration behaviours of helium atoms near tungsten surfaces

Energy Technology Data Exchange (ETDEWEB)

Wang, Xiaoshuang; Wu, Zhangwen; Hou, Qing, E-mail: qhou@scu.edu.cn

2015-10-15

Molecular dynamics simulations were performed to study the dependence of migration behaviours of single helium atoms near tungsten surfaces on the surface orientation and temperature. For W{100} and W{110} surfaces, He atoms can quickly escape out near the surface without accumulation even at a temperature of 400 K. The behaviours of helium atoms can be well-described by the theory of continuous diffusion of particles in a semi-infinite medium. For a W{111} surface, the situation is complex. Different types of trap mutations occur within the neighbouring region of the W{111} surface. The trap mutations hinder the escape of He atoms, resulting in their accumulation. The probability of a He atom escaping into vacuum from a trap mutation depends on the type of the trap mutation, and the occurrence probabilities of the different types of trap mutations are dependent on the temperature. This finding suggests that the escape rate of He atoms on the W{111} surface does not show a monotonic dependence on temperature. For instance, the escape rate at T = 1500 K is lower than the rate at T = 1100 K. Our results are useful for understanding the structural evolution and He release on tungsten surfaces and for designing models in other simulation methods beyond molecular dynamics.

Atom-surface interaction: Zero-point energy formalism

International Nuclear Information System (INIS)

Paranjape, V.V.

1985-01-01

The interaction energy between an atom and a surface formed by a polar medium is derived with use of a new approach based on the zero-point energy formalism. It is shown that the energy depends on the separation Z between the atom and the surface. With increasing Z, the energy decreases according to 1/Z 3 , while with decreasing Z the energy saturates to a finite value. It is also shown that the energy is affected by the velocity of the atom, but this correction is small. Our result for large Z is consistent with the work of Manson and Ritchie [Phys. Rev. B 29, 1084 (1984)], who follow a more traditional approach to the problem

Removal of foreign atoms from a metal surface bombarded with fast atomic particles

Energy Technology Data Exchange (ETDEWEB)

Dolotov, S.K.; Evstigneev, S.A.; Luk' yanov, S.Yu.; Martynenko, Yu.V.; Chicherov, V.M.

1976-07-01

A metal surface coated with foreign atoms was irradiated with periodically repeating ion current pulses. The energy of the ions bombarding the target was 20 to 30 keV, and inert gas ions were used. A study of the time dependences of the current of the dislodged foreign atoms showed that the rate of their removal from the target surface is determined by the sputtering coefficient of the substrate metal.

Removal of foreign atoms from a metal surface bombarded with fast atomic particles

International Nuclear Information System (INIS)

Dolotov, S.K.; Evstigneev, S.A.; Luk'yanov, S.Yu.; Martynenko, Yu.V.; Chicherov, V.M.

A metal surface coated with foreign atoms was irradiated with periodically repeating ion current pulses. The energy of the ions bombarding the target was 20 to 30 keV, and inert gas ions were used. A study of the time dependences of the current of the dislodged foreign atoms showed that the rate of their removal from the target surface is determined by the sputtering coefficient of the substrate metal

Attractive interaction between Mn atoms on the GaAs(110) surface observed by scanning tunneling microscopy.

Science.gov (United States)

Taninaka, Atsushi; Yoshida, Shoji; Kanazawa, Ken; Hayaki, Eiko; Takeuchi, Osamu; Shigekawa, Hidemi

2016-06-16

Scanning tunneling microscopy/spectroscopy (STM/STS) was carried out to investigate the structures of Mn atoms deposited on a GaAs(110) surface at room temperature to directly observe the characteristics of interactions between Mn atoms in GaAs. Mn atoms were paired with a probability higher than the random distribution, indicating an attractive interaction between them. In fact, re-pairing of unpaired Mn atoms was observed during STS measurement. The pair initially had a new structure, which was transformed during STS measurement into one of those formed by atom manipulation at 4 K. Mn atoms in pairs and trimers were aligned in the direction, which is theoretically predicted to produce a high Curie temperature.

Simultaneous measurement of the surface temperature and the release of atomic sodium from a burning black liquor droplet

Energy Technology Data Exchange (ETDEWEB)

Saw, Woei L.; Nathan, Graham J. [Centre for Energy Technology, The University of Adelaide, SA 5006 (Australia); School of Mechanical Engineering, The University of Adelaide (Australia); Ashman, Peter J.; Alwahabi, Zeyad T. [Centre for Energy Technology, The University of Adelaide, SA 5006 (Australia); School of Chemical Engineering, The University of Adelaide (Australia); Hupa, Mikko [Process Chemistry Centre, Aabo Akademi, Biskopsgatan 8 FI-20500 Aabo (Finland)

2010-04-15

Simultaneous measurement of the concentration of released atomic sodium, swelling, surface and internal temperature of a burning black liquor droplet under a fuel lean and rich condition has been demonstrated. Two-dimensional two-colour optical pyrometry was employed to determine the distribution of surface temperature and swelling of a burning black liquor droplet while planar laser-induced fluorescence (PLIF) was used to assess the temporal release of atomic sodium. The key findings of these studies are: (i) the concentration of atomic sodium released during the drying and devolatilisation stages was found to be correlated with the external surface area; and (ii) the insignificant presence of atomic sodium during the char consumption stage shows that sodium release is suppressed by the lower temperature and by the high CO{sub 2} content in and around the particle. (author)

Mechanical torques generated by optically pumped atomic spin relaxation at surfaces

International Nuclear Information System (INIS)

Herman, R.M.

1982-01-01

It is argued that a valuable method of observing certain types of surface-atom interactions may lie in mechanical torques generated through the spin-orbit relaxation of valence electronic spins of optically pumped atoms at surfaces. The unusual feature of this phenomenon is that the less probable spin-orbit relaxation becomes highly visible as compared with the much more rapid paramagnetic relaxation, because of an enhancement, typically by as much as a factor 10 9 , in the torques delivered to mechanical structures, by virtue of a very large effective moment arm. Spin-orbit relaxation operates through an exchange of translational momentum which, in turn, can be identified with the delivery of a gigantic angular momentum (in units of h) relative to a distant axis about which mechanical motion is referred. The spin-orbit relaxation strongly depends upon the atomic number of the surface atoms and the strength of interaction with the optically pumped atoms. Being dominated by high-atomic-number surface atoms, spin-orbit relaxation rates may not be too strongly influenced by minor surface contamination of lighter-weight optically active atoms

Mechanical torques generated by optically pumped atomic spin relaxation at surfaces

Science.gov (United States)

Herman, R. M.

1982-03-01

It is argued that a valuable method of observing certain types of surface-atom interactions may lie in mechanical torques generated through the spin-orbit relaxation of valence electronic spins of optically pumped atoms at surfaces. The unusual feature of this phenomenon is that the less probable spin-orbit relaxation becomes highly visible as compared with the much more rapid paramagnetic relaxation, because of an enhancement, typically by as much as a factor 109, in the torques delivered to mechanical structures, by virtue of a very large effective moment arm. Spin-orbit relaxation operates through an exchange of translational momentum which, in turn, can be identified with the delivery of a gigantic angular momentum (in units of ℏ) relative to a distant axis about which mechanical motion is referred. The spin-orbit relaxation strongly depends upon the atomic number of the surface atoms and the strength of interaction with the optically pumped atoms. Being dominated by high-atomic-number surface atoms, spin-orbit-relaxation rates may not be too strongly influenced by minor surface contamination of lighter-weight optically active atoms.

Effective oscillator strength distributions of spherically symmetric atoms for calculating polarizabilities and long-range atom–atom interactions

Energy Technology Data Exchange (ETDEWEB)

Jiang, Jun, E-mail: phyjiang@yeah.net [Key Laboratory of Atomic and Molecular Physics and Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China); School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Cheng, Yongjun, E-mail: cyj83mail@gmail.com [School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Academy of Fundamental and Interdisciplinary Science, Harbin Institute of Technology, Harbin 150080 (China); Bromley, M.W.J., E-mail: brom@physics.uq.edu.au [School of Mathematics and Physics, The University of Queensland, Brisbane, Queensland 4075 (Australia)

2015-01-15

Effective oscillator strength distributions are systematically generated and tabulated for the alkali atoms, the alkaline-earth atoms, the alkaline-earth ions, the rare gases and some miscellaneous atoms. These effective distributions are used to compute the dipole, quadrupole and octupole static polarizabilities, and are then applied to the calculation of the dynamic polarizabilities at imaginary frequencies. These polarizabilities can be used to determine the long-range C{sub 6}, C{sub 8} and C{sub 10} atom–atom interactions for the dimers formed from any of these atoms and ions, and we present tables covering all of these combinations.

Effective oscillator strength distributions of spherically symmetric atoms for calculating polarizabilities and long-range atom–atom interactions

International Nuclear Information System (INIS)

Jiang, Jun; Mitroy, J.; Cheng, Yongjun; Bromley, M.W.J.

2015-01-01

Effective oscillator strength distributions are systematically generated and tabulated for the alkali atoms, the alkaline-earth atoms, the alkaline-earth ions, the rare gases and some miscellaneous atoms. These effective distributions are used to compute the dipole, quadrupole and octupole static polarizabilities, and are then applied to the calculation of the dynamic polarizabilities at imaginary frequencies. These polarizabilities can be used to determine the long-range C 6 , C 8 and C 10 atom–atom interactions for the dimers formed from any of these atoms and ions, and we present tables covering all of these combinations

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.

Atomic imaging of an InSe single-crystal surface with atomic force microscope

OpenAIRE

Uosaki, Kohei; Koinuma, Michio

1993-01-01

The atomic force microscope was employed to observed in air the surface atomic structure of InSe, one of III-VI compound semiconductors with layered structures. Atomic arrangements were observed in both n-type and p-type materials. The observed structures are in good agreement with those expected from bulk crystal structures. The atomic images became less clear by repeating the imaging process. Wide area imaging after the imaging of small area clearly showed that a mound was created at the sp...

Immunogold labels: cell-surface markers in atomic force microscopy

NARCIS (Netherlands)

Putman, Constant A.J.; Putman, C.A.J.; de Grooth, B.G.; Hansma, Paul K.; van Hulst, N.F.; Greve, Jan

1993-01-01

The feasibility of using immunogold labels as cell-surface markers in atomic force microscopy is shown in this paper. The atomic force microscope (AFM) was used to image the surface of immunogold-labeled human lymphocytes. The lymphocytes were isolated from whole blood and labeled by an indirect

Charge transfer rates for xenon Rydberg atoms at metal and semiconductor surfaces

Energy Technology Data Exchange (ETDEWEB)

Dunning, F.B. [Department of Physics and Astronomy, Rice University, MS 61, 6100 Main Street, Houston, TX 77005-1892 (United States)]. E-mail: fbd@rice.edu; Wethekam, S. [Institut fuer Physik der Humboldt-Universitaet zu Berlin, Newtonstr. 15, D-12489 Berlin (Germany); Dunham, H.R. [Department of Physics and Astronomy, Rice University, MS 61, 6100 Main Street, Houston, TX 77005-1892 (United States); Lancaster, J.C. [Department of Physics and Astronomy, Rice University, MS 61, 6100 Main Street, Houston, TX 77005-1892 (United States)

2007-05-15

Recent progress in the study of charge exchange between xenon Rydberg atoms and surfaces is reviewed. Experiments using Au(1 1 1) surfaces show that under appropriate conditions each incident atom can be detected as an ion. The ionization dynamics, however, are strongly influenced by the perturbations in the energies and structure of the atomic states that occur as the ion collection field is applied and as the atom approaches the surface. These lead to avoided crossings between different atomic levels causing the atom to successively assume the character of a number of different states and lose much of its initial identity. The effects of this mixing are discussed. Efficient surface ionization is also observed at Si(1 0 0) surfaces although the ion signal is influenced by stray fields present at the surface.

Simulations of the azimuthal distribution of low-energy H atoms scattered off Ag(1 1 0) at grazing incidence: DFT many-body versus model pair potentials

CERN Document Server

Cafarelli, P; Benazeth, C; Nieuwjaer, N; Lorente, N

2003-01-01

We compare the azimuthal distribution of H atoms after scattering off Ag(1 1 0) obtained by molecular dynamics with different H-Ag(1 1 0) potential energy surfaces (PES) and experimental results. We use grazing incident H atoms and low energies (up to 4 keV). Density functional theory (DFT) calculations are performed for the static case of an H atom in front of an Ag(1 1 0) surface. The surface is represented by an 8-atom slab, and the H atoms form 1x1 and 2x2 supercells. The generalized gradient approximation is used. Classical trajectories are evaluated on the obtained PES, and the azimuthal distribution of the scattered atoms is calculated. Good agreement with experiment is obtained which gives us some confidence in the correct description of the system at low energies by the static DFT calculations. These results are also compared with pair-potential calculations. The accuracy of trajectories may be important for the correct evaluation of charge transfer, energy loss and straggling during ion-surface coll...

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.

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

Hyperthermal (10-500 eV) collisions of noble gases with Ni(100) surface. Comparison between light and heavy atom collisions

International Nuclear Information System (INIS)

Kim, C.

1995-01-01

Collisional events between 10-500 eV atomic beams (He, Ne, Ar, Kr, and Xe) and a Ni(100) surface are investigated by the classical trajectory method. The calculation employs a molecular dynamics approach combined with a Langevin method for treating energy dissipation to infinite solid. We find that low energy collisions of heavy atoms (Xe and Kr) are characterized by extensive many-body interactions with top layer surface atoms. On the other hand, light atom (Ne and He) collisions can be approximated as a sequence of binary collisions even at these energies. Such a difference in the collisional nature gives rise to the following consequences. Low energy heavy atoms transfer energy mostly to the surface atoms during 45 angle collision. They scatter from the surface with a narrow angular distribution centered in a supraspecular direction. The ratio of the scattered to incident particle energy rapidly decreases with increasing beam energy of heavy atoms. The sputtering yield for Ni atoms by heavy atom bombardment increases quite linearly with beam energy, which is attributed to a linear proportionality between the beam energy and the energy transfered to a surface. Near the threshold energy sputtering can occur more efficiently by light atom bombardment. The energy transfer ratio to solid continuously increases with beam energy for light atoms. For heavy projectiles, on the other hand, this ratio reaches a maximum at the energy of ca, 100 eV, above which it stays nearly constant but slightly decreases. ((orig.))

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

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

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.

Adsorption of SO{sub 2} on Li atoms deposited on MgO (1 0 0) surface: DFT calculations

Energy Technology Data Exchange (ETDEWEB)

Eid, Kh.M., E-mail: Kheid98@hotmail.com [Physics Department, Faculty of Education, Ain Shams University, Cairo 11757 (Egypt); Ammar, H.Y. [Department of Physics, Faculty of Science, Najran University, Najran 1988 (Saudi Arabia)

2011-05-01

The adsorption of sulfur dioxide molecule (SO{sub 2}) on Li atom deposited on the surfaces of metal oxide MgO (1 0 0) on both anionic and defect (F{sub s}-center) sites located on various geometrical defects (terrace, edge and corner) has been studied using density functional theory (DFT) in combination with embedded cluster model. The adsorption energy (E{sub ads}) of SO{sub 2} molecule (S-atom down as well as O-atom down) in different positions on both of O{sup -2} and F{sub s} sites is considered. The spin density (SD) distribution due to the presence of Li atom is discussed. The geometrical optimizations have been done for the additive materials and MgO substrate surfaces (terrace, edge and corner). The oxygen vacancy formation energies have been evaluated for MgO substrate surfaces. The ionization potential (IP) for defect free and defect containing of the MgO surfaces has been calculated. The adsorption properties of SO{sub 2} are analyzed in terms of the E{sub ads}, the electron donation (basicity), the elongation of S-O bond length and the atomic charges on adsorbed materials. The presence of the Li atom increases the catalytic effect of the anionic O{sup -2} site of MgO substrate surfaces (converted from physisorption to chemisorption). On the other hand, the presence of the Li atom decreases the catalytic effect of the F{sub s}-site of MgO substrate surfaces. Generally, the SO{sub 2} molecule is strongly adsorbed (chemisorption) on the MgO substrate surfaces containing F{sub s}-center.

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

Dopant distributions in n-MOSFET structure observed by atom probe tomography

International Nuclear Information System (INIS)

Inoue, K.; Yano, F.; Nishida, A.; Takamizawa, H.; Tsunomura, T.; Nagai, Y.; Hasegawa, M.

2009-01-01

The dopant distributions in an n-type metal-oxide-semiconductor field effect transistor (MOSFET) structure were analyzed by atom probe tomography. The dopant distributions of As, P, and B atoms in a MOSFET structure (gate, gate oxide, channel, source/drain extension, and halo) were obtained. P atoms were segregated at the interface between the poly-Si gate and the gate oxide, and on the grain boundaries of the poly-Si gate, which had an elongated grain structure along the gate height direction. The concentration of B atoms was enriched near the edge of the source/drain extension where the As atoms were implanted.

Dopant distributions in n-MOSFET structure observed by atom probe tomography.

Science.gov (United States)

Inoue, K; Yano, F; Nishida, A; Takamizawa, H; Tsunomura, T; Nagai, Y; Hasegawa, M

2009-11-01

The dopant distributions in an n-type metal-oxide-semiconductor field effect transistor (MOSFET) structure were analyzed by atom probe tomography. The dopant distributions of As, P, and B atoms in a MOSFET structure (gate, gate oxide, channel, source/drain extension, and halo) were obtained. P atoms were segregated at the interface between the poly-Si gate and the gate oxide, and on the grain boundaries of the poly-Si gate, which had an elongated grain structure along the gate height direction. The concentration of B atoms was enriched near the edge of the source/drain extension where the As atoms were implanted.

The trapping of potassium atoms by a polycrystalline tungsten surface as a function of energy and angle of incidence. ch. 1

International Nuclear Information System (INIS)

Hurkmans, A.; Overbosch, E.G.; Olander, D.R.; Los, J.

1976-01-01

The trapping probability of potassium atoms on a polycrystalline tungsten surface has been measured as a function of the angle of incidence and as a function of the energy of the incoming atoms. Below an energy of 1 eV the trapping was complete; above 20 eV only reflection occurred. The trapping probability increased with increasing angle of incidence. The measurements are compared with a simple model of the fraction of atoms initially trapped. The model, a one-dimensional cube model including a Boltzmann distribution of the velocities of oscillating surface atoms, partially explains the data. The trapping probability as a function of incoming energy is well described for normal incidence, justifying the inclusion of thermal motion of the surface atoms in the model. The angular dependence can be explained in a qualitative way, although there is a substantial discrepancy for large angles of incidence, showing the presence of surface structure. (Auth.)

Significant change of local atomic configurations at surface of reduced activation Eurofer steels induced by hydrogenation treatments

Energy Technology Data Exchange (ETDEWEB)

Greculeasa, S.G.; Palade, P.; Schinteie, G. [National Institute for Materials Physics, P.O. Box MG-7, 77125, Bucharest-Magurele (Romania); Kuncser, A.; Stanciu, A. [National Institute for Materials Physics, P.O. Box MG-7, 77125, Bucharest-Magurele (Romania); University of Bucharest, Faculty of Physics, 77125, Bucharest-Magurele (Romania); Lungu, G.A. [National Institute for Materials Physics, P.O. Box MG-7, 77125, Bucharest-Magurele (Romania); Porosnicu, C.; Lungu, C.P. [National Institute for Laser, Plasma and Radiation Physics, 77125, Bucharest-Magurele (Romania); Kuncser, V., E-mail: kuncser@infim.ro [National Institute for Materials Physics, P.O. Box MG-7, 77125, Bucharest-Magurele (Romania)

2017-04-30

Highlights: • Engineering of Eurofer slab properties by hydrogenation treatments. • Hydrogenation modifies significantly the local atomic configurations at the surface. • Hydrogenation increases the expulsion of the Cr atoms toward the very surface. • Approaching binomial atomic distribution by hydrogenation in the next surface 100 nm. - Abstract: Reduced-activation steels such as Eurofer alloys are candidates for supporting plasma facing components in tokamak-like nuclear fusion reactors. In order to investigate the impact of hydrogen/deuterium insertion in their crystalline lattice, annealing treatments in hydrogen atmosphere have been applied on Eurofer slabs. The resulting samples have been analyzed with respect to local structure and atomic configuration both before and after successive annealing treatments, by X-ray diffractometry (XRD), scanning electron microscopy and energy dispersive spectroscopy (SEM-EDS), X-ray photoelectron spectroscopy (XPS) and conversion electron Mössbauer spectroscopy (CEMS). The corroborated data point out for a bcc type structure of the non-hydrogenated alloy, with an average alloy composition approaching Fe{sub 0.9}Cr{sub 0.1} along a depth of about 100 nm. EDS elemental maps do not indicate surface inhomogeneities in concentration whereas the Mössbauer spectra prove significant deviations from a homogeneous alloying. The hydrogenation increases the expulsion of the Cr atoms toward the surface layer and decreases their oxidation, with considerable influence on the surface properties of the steel. The hydrogenation treatment is therefore proposed as a potential alternative for a convenient engineering of the surface of different Fe-Cr based alloys.

Simulating evaporation of surface atoms of thorium-alloyed tungsten in strong electronic fields

International Nuclear Information System (INIS)

Bochkanov, P.V.; Mordyuk, V.S.; Ivanov, Yu.I.

1984-01-01

By the Monte Carlo method simulating evaporation of surface atoms of thorium - alloyed tungsten in strong electric fields is realized. The strongest evaporation of surface atoms of pure tungsten as compared with thorium-alloyed tungsten in the contentration range of thorium atoms in tungsten matrix (1.5-15%) is shown. The evaporation rate increases with thorium atoms concentration. Determined is in relative units the surface atoms evaporation rate depending on surface temperature and electric field stront

Mechanisms for the reflection of light atoms from crystal surfaces at kilovolt energies

International Nuclear Information System (INIS)

Hou, M.; Robinson, M.T.

1978-01-01

The computer program MARLOWE was used to investigate the backscattering of protons from the (110) surface of a nickel crystal. Grazing incidence was considered so that anisotropic effects originated mainly from the surface region. The contribution of aligned scattering was studied by comparing the results with similar calculations for an amorphous target. Energy distributions of backscattered particles were investigated for incident energies ranging from 0.1 to 5 keV. The structure of these distributions was explained by making calculations for several target thickness. Specular reflection was found to depend on the structure of the first few atomic planes only. The (110) rows in the surface plane were responsible for focusing into surface semichannels. Focusing in these semichannels was found to be the strongest under total reflection conditions (below about 1.3 keV) while the scattering intensity from surface rows increased with increasing incident energy. The orientation of the plane of incidence was found to have large influence on the relative contributions of the reflection mechanisms involved. (orig.) [de

Influence of the Localization of Ge Atoms within the Si(001(4 × 2 Surface Layer on Semicore One-Electron States

Directory of Open Access Journals (Sweden)

Olha I. Tkachuk

2016-03-01

Full Text Available Adsorption complexes of germanium on the reconstructed Si(001(4 × 2 surface have been simulated by the Si96Ge2Н84 cluster. For Ge atoms located on the surface layer, DFT calculations (B3LYP/6-31G** of their 3d semicore-level energies have shown a clear-cut correlation between the 3d5/2 chemical shifts and mutual arrangement of Ge atoms. Such a shift is positive when only one Ge atom penetrates into the crystalline substrate, while being negative for both penetrating Ge atoms. We interpret these results in terms of the charge distribution in clusters under consideration.

Comment on "Wigner phase-space distribution function for the hydrogen atom"

DEFF Research Database (Denmark)

Dahl, Jens Peder; Springborg, Michael

1999-01-01

We object to the proposal that the mapping of the three-dimensional hydrogen atom into a four-dimensional harmonic oscillator can be readily used to determine the Wigner phase-space distribution function for the hydrogen atom. [S1050-2947(99)07005-5].......We object to the proposal that the mapping of the three-dimensional hydrogen atom into a four-dimensional harmonic oscillator can be readily used to determine the Wigner phase-space distribution function for the hydrogen atom. [S1050-2947(99)07005-5]....

Interatomic potentials from rainbow scattering of keV noble gas atoms under axial surface channeling

International Nuclear Information System (INIS)

Schueller, A.; Wethekam, S.; Mertens, A.; Maass, K.; Winter, H.; Gaertner, K.

2005-01-01

For grazing scattering of keV Ne and Ar atoms from a Ag(1 1 1) and a Cu(1 1 1) surface under axial surface channeling conditions we observe well defined peaks in the angular distributions for scattered projectiles. These peaks can be attributed to 'rainbow-scattering' and are closely related to the geometry of potential energy surfaces which can be approximated by the superposition of continuum potentials along strings of atoms in the surface plane. The dependence of rainbow angles on the scattering geometry provides stringent tests on the scattering potentials. From classical trajectory calculations based on universal (ZBL), adjusted Moliere (O'Connor and Biersack), and individual interatomic potentials we obtain corresponding rainbow angles for comparison with the experimental data. We find good overall agreement with the experiments for a description of trajectories based on adjusted Moliere and individual potentials, whereas the agreement is poorer for potentials with ZBL screening

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

The influence of the surface atomic structure on surface diffusion

International Nuclear Information System (INIS)

Ghaleb, Dominique

1984-03-01

This work represents the first quantitative study of the influence of the surface atomic structure on surface diffusion (in the range: 0.2 Tf up 0.5 Tf; Tf: melting temperature of the substrate). The analysis of our results on a microscopic scale shows low formation and migration energies for adatoms; we can describe the diffusion on surfaces with a very simple model. On (110) surfaces at low temperature the diffusion is controlled by the exchange mechanism; at higher temperature direct jumps of adatoms along the channels contribute also to the diffusion process. (author) [fr

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.

SASP - Symposium on atomic, cluster and surface physics `94

Energy Technology Data Exchange (ETDEWEB)

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

1994-12-31

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).

HBr Formation from the Reaction between Gas-phase Bromine Atom and Vibrationally Excited Chemisorbed Hydrogen Atoms on a Si(001)-(2 x 1) Surface

International Nuclear Information System (INIS)

Ree, J.; Yoon, S. H.; Park, K. G.; Kim, Y. H.

2004-01-01

We have calculated the probability of HBr formation and energy disposal of the reaction exothermicity in HBr produced from the reaction of gas-phase bromine with highly covered chemisorbed hydrogen atoms on a Si (001)-(2 x 1) surface. The reaction probability is about 0.20 at gas temperature 1500 K and surface temperature 300 K. Raising the initial vibrational state of the adsorbate(H)-surface(Si) bond from the ground to v = 1, 2 and 3 states causes the vibrational, translational and rotational energies of the product HBr to increase equally. However, the vibrational and translational motions of product HBr share most of the reaction energy. Vibrational population of the HBr molecules produced from the ground state adsorbate-surface bond (vHSi = 0) follows the Boltzmann distribution, but it deviates seriously from the Boltzmann distribution when the initial vibrational energy of the adsorbate-surface bond increases. When the vibration of the adsorbate-surface bond is in the ground state, the amount of energy dissipated into the surface is negative, while it becomes positive as vHSi increases. The energy distributions among the various modes weakly depends on surface temperature in the range of 0-600 K, regardless of the initial vibrational state of H(ad)-Si(s) bond

Growth mechanism and surface atomic structure of AgInSe{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Pena Martin, Pamela; Rockett, Angus A.; Lyding, Joseph [Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, 1304 W. Green St., Urbana, Illinois 61801 (United States); Department of Electrical and Computer Engineering and the Beckman Institute, University of Illinois at Urbana-Champaign, 405 N. Matthews St., Urbana, Illinois 61801 (United States)

2012-07-15

The growth of (112)A-oriented AgInSe{sub 2} on GaAs (111)A and its surface reconstruction were studied by scanning tunneling microscopy, atomic force microscopy, and other techniques. Films were grown by a sputtering and evaporation method. Topographic STM images reveal that the film grew by atomic incorporation into surface steps resulting from screw dislocations on the surface. The screw dislocation density was {approx}10{sup 10} cm{sup 2}. Atomically resolved images also show that the surface atomic arrangement appears to be similar to that of the bulk, with a spacing of 0.35-0.41 nm. There is no observable reconstruction, which is unexpected for a polar semiconductor surface.

Behavior of Rydberg atoms at surfaces: energy level shifts and ionization

Energy Technology Data Exchange (ETDEWEB)

Dunning, F.B. E-mail: fbd@rice.edu; Dunham, H.R.; Oubre, C.; Nordlander, P

2003-04-01

The ionization of xenon atoms excited to the extreme red and blue states in high-lying Xe(n) Stark manifolds at a metal surface is investigated. The data show that, despite their very different initial spatial characteristics, the extreme members of a given Stark manifold ionize at similar atom/surface separations. This is explained, with the aid of complex scaling calculations, in terms of the strong perturbations in the energies and structure of the atomic states induced by the presence of the surface which lead to avoided crossings between neighboring levels as the surface is approached.

Behavior of Rydberg atoms at surfaces: energy level shifts and ionization

CERN Document Server

Dunning, F B; Oubre, C D; Nordlander, P

2003-01-01

The ionization of xenon atoms excited to the extreme red and blue states in high-lying Xe(n) Stark manifolds at a metal surface is investigated. The data show that, despite their very different initial spatial characteristics, the extreme members of a given Stark manifold ionize at similar atom/surface separations. This is explained, with the aid of complex scaling calculations, in terms of the strong perturbations in the energies and structure of the atomic states induced by the presence of the surface which lead to avoided crossings between neighboring levels as the surface is approached.

Interaction of K(nd) Rydberg atoms with an amorphous gold surface

International Nuclear Information System (INIS)

Gray, D.F.

1988-01-01

This thesis reports the first controlled study of the interactions of Rydberg atoms with a metal surface. In these experiments, a collimated beam of potassium Rydberg atoms is directed at a plane surface at near grazing incidence. Positive ions formed by surface ionization are attracted to the surface by their image charge, which is counterbalanced by an external electric field applied perpendicular to the surface. The ions are detected by a position-sensitive detector (PSD). At some critical value of the external field, the ion trajectories just miss the surface, suggesting that analysis of the dependence of the ion signals of external electric field can be used to determine the distance from the surface at which ionization occurs. This distance, and thus the corresponding critical electric field, is expected to be n-dependent. Experimentally, however, it was observed that the ion signal had a sudden n-independent onset when only a small positive perpendicular electric field was applied at the surface. This observation requires, surprisingly, that the ions produced by surface ionization can readily escape from the surface. The data do, however, show that Rydberg atoms are efficiently ionized in collisions with the surface. This process may provide a useful new detection technique for Rydberg atoms

Spatial dispersion in atom-surface quantum friction

International Nuclear Information System (INIS)

Reiche, D.; Dalvit, D. A. R.; Busch, K.; Intravaia, F.

2017-01-01

We investigate the influence of spatial dispersion on atom-surface quantum friction. We show that for atom-surface separations shorter than the carrier's mean free path within the material, the frictional force can be several orders of magnitude larger than that predicted by local optics. In addition, when taking into account spatial dispersion effects, we show that the commonly used local thermal equilibrium approximation underestimates by approximately 95% the drag force, obtained by employing the recently reported nonequilibrium fluctuation-dissipation relation for quantum friction. Unlike the treatment based on local optics, spatial dispersion in conjunction with corrections to local thermal equilibrium change not only the magnitude but also the distance scaling of quantum friction.

Atomic Step Formation on Sapphire Surface in Ultra-precision Manufacturing

Science.gov (United States)

Wang, Rongrong; Guo, Dan; Xie, Guoxin; Pan, Guoshun

2016-01-01

Surfaces with controlled atomic step structures as substrates are highly relevant to desirable performances of materials grown on them, such as light emitting diode (LED) epitaxial layers, nanotubes and nanoribbons. However, very limited attention has been paid to the step formation in manufacturing process. In the present work, investigations have been conducted into this step formation mechanism on the sapphire c (0001) surface by using both experiments and simulations. The step evolutions at different stages in the polishing process were investigated with atomic force microscopy (AFM) and high resolution transmission electron microscopy (HRTEM). The simulation of idealized steps was constructed theoretically on the basis of experimental results. It was found that (1) the subtle atomic structures (e.g., steps with different sawteeth, as well as steps with straight and zigzag edges), (2) the periodicity and (3) the degree of order of the steps were all dependent on surface composition and miscut direction (step edge direction). A comparison between experimental results and idealized step models of different surface compositions has been made. It has been found that the structure on the polished surface was in accordance with some surface compositions (the model of single-atom steps: Al steps or O steps). PMID:27444267

Atom-resolved surface chemistry using scanning tunneling microscopy (STM) and spectroscopy (STS)

International Nuclear Information System (INIS)

Avouris, P.

1989-01-01

The author shows that by using STM and STS one can study chemistry with atomic resolution. The author uses two examples: the reaction of Si(111)-(7x7) with (a) NH 3 and (b) decaborane (DB). In case (a) the authors can directly observe the spatial distribution of the reaction. He determined which surface atoms have reacted and how the products of the reaction are distributed. He found that the different dangling-bond sites have significantly different reactivities and explain these differences in terms of the local electronic structure. In case (b) the 7x7 reconstruction is eliminated and at high temperatures, (√3 x √3) R30 degree reconstructions are observed. Depending on the amount of DB and the annealing temperature the √3 structures contain variable numbers of B and Si adatoms on T 4 -sites. Calculations show that the structure involving B adatoms, although kinetically favored, is not the lowest energy configuration. The lowest energy state involves B in a substitutional site under a Si adatom

On the Debye-Waller factor in atom-surface scattering

International Nuclear Information System (INIS)

Garcia, N.; Maradudin, A.A.; Celli, V.

1982-01-01

A theory for the Debye-Waller factor in atom-surface scattering is presented, to lowest order in the phonon contributions. Multiple-scattering effects as well as the cross-correlated surface atom displacements are included. The theory accounts for experimental data without the necessity of introducing the Armand effect, which is due to the finite size of the incident atom. The work presented here implies that the Kirchhoff approximation fails when the energy of the incident particle is in the energy range of the phonon spectrum. The results of the calculation are presented in the high-temperature limit, and it is observed that the Rayleigh surface phonons contribute three-quarters of the Debye-Waller factor, while the bulk phonons account for the rest. This result is interesting because the calculation of the former contribution is simpler than that of the latter. (author)

Application of the backscattering of an atomic beam of thermal energy to the study of the vibrational properties of metal surfaces

International Nuclear Information System (INIS)

Lapujoulade, J.; Lejay, Y.

1975-01-01

Vibrational properties of metal surfaces (surface phonons, surface Debye temperatures) are less known than bulk ones since common investigation methods (neutron, X-rays) are not sensitive to surface properties. A study of the backscattering of an atomic beam may give surface specific informations. The backscattering of noble gas (He, Ne, Ar) from a clean copper single crystal ((100) face) was experimentally studied. The experimental set-up allows to measure the space repartition well as the velocity distribution of the scattered atoms. If the collisions is purely elastic an analysis of the thermal dependence of the specular peak by means of the Debye Waller formula will give the mean square displacements of surface atoms. It is shown however that this simple case is not fulfilled with helium in ordinary beam or solid temperatures. If the collision is inelastic, but dominated by single phonon transfers (as it seems to be the case for helium) information should to get about the phonon dispersion relation of surface atoms. When many-phonon collision occur (Ne and Ar) the analysis is more difficult. A comparison of the experimental result with an approximate calculation of G. Armand is given [fr

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...

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

International Nuclear Information System (INIS)

Safron, S.A.; Skofronick, J.G.

1994-01-01

This progress report describes work carried out in the study of surface structure and dynamics of ionic insulators, the microscopic interactions controlling epitaxial growth and the formation of overlayers, and energy exchange in multiphonon surface scattering. The approach used is to employ high resolution helium atom scattering to study the geometry and structural features of the surfaces. Experiments have been carried out on the surface dynamics of RbCl and preliminary studies done on CoO and NiO. Epitaxial growth and overlayer dynamics experiments on the systems NaCl/NaCl(001), KBr/NaCl(001), NaCl/KBr(001) and KBr/RbCl(001) have been performed. They have collaborated with two theoretical groups to explore models of overlayer dynamics with which to compare and to interpret their experimental results. They have carried out extensive experiments on the multiphonon scattering of helium atoms from NaCl and, particularly, LiF. Work has begun on self-assembling organic films on gold and silver surfaces (alkyl thiols/Au(111) and Ag(111))

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.

Fine tuning the ionic liquid-vacuum outer atomic surface using ion mixtures.

Science.gov (United States)

Villar-Garcia, Ignacio J; Fearn, Sarah; Ismail, Nur L; McIntosh, Alastair J S; Lovelock, Kevin R J

2015-03-28

Ionic liquid-vacuum outer atomic surfaces can be created that are remarkably different from the bulk composition. In this communication we demonstrate, using low-energy ion scattering (LEIS), that for ionic liquid mixtures the outer atomic surface shows significantly more atoms from anions with weaker cation-anion interactions (and vice versa).

Determination of the radial distribution function with the tomographic atom probe

International Nuclear Information System (INIS)

Heinrich, A.; Al-Kassab, T.

2004-01-01

Full text: An algorithm for the determination of the radial distribution function (RDF) and the partial radial distribution function from tomographic atom probe data is introduced and some examples for its application are discussed. Homogeneous distribution of atoms can easily be determined from measured data. Using our algorithm, the lattice of simple cubic structures may be estimated solely from TAP data. The results for bcc and fcc alloys and metals will be presented. By evaluating the vicinity of each atom, information about order phenomena in multi component alloy can be retrieved including short range order. The advantage of determining the (partial) radial distribution functions for any sample with our algorithm is that all data can be derived by one single experiment whereas all other methods of determining a pRDF require one experiment for each pRDF. (author)

Growth mechanisms for Si epitaxy on O atomic layers: Impact of O-content and surface structure

Energy Technology Data Exchange (ETDEWEB)

Jayachandran, Suseendran, E-mail: suseendran.jayachandran@imec.be [Imec, Kapeldreef 75, 3001 Leuven (Belgium); KU Leuven (University of Leuven), Department of Metallurgy and Materials, Castle Arenberg 44, B-3001 Leuven (Belgium); Billen, Arne [Imec, Kapeldreef 75, 3001 Leuven (Belgium); KU Leuven (University of Leuven), Department of Chemistry, Celestijnenlaan 200F, B-3001 Leuven (Belgium); Douhard, Bastien; Conard, Thierry; Meersschaut, Johan; Moussa, Alain; Caymax, Matty; Bender, Hugo [Imec, Kapeldreef 75, 3001 Leuven (Belgium); Vandervorst, Wilfried [Imec, Kapeldreef 75, 3001 Leuven (Belgium); KU Leuven (University of Leuven), Department of Physics and Astronomy, Celestijnenlaan 200D, B-3001 Leuven (Belgium); Heyns, Marc [Imec, Kapeldreef 75, 3001 Leuven (Belgium); KU Leuven (University of Leuven), Department of Metallurgy and Materials, Castle Arenberg 44, B-3001 Leuven (Belgium); Delabie, Annelies [Imec, Kapeldreef 75, 3001 Leuven (Belgium); KU Leuven (University of Leuven), Department of Chemistry, Celestijnenlaan 200F, B-3001 Leuven (Belgium)

2016-10-30

Highlights: • O{sub 3} or O{sub 2} exposures on H-Si(100) result in O ALs with different surface structures. • Si-EPI on O AL using O{sub 3} process is by direct epitaxial growth mechanism. • Si-EPI on O AL using O{sub 2} process is by epitaxial lateral overgrowth mechanism. • Distortions by O AL, SiH{sub 4} flux rate and Si thickness has an impact on Si-EPI quality. - Abstract: The epitaxial growth of Si layers on Si substrates in the presence of O atoms is generally considered a challenge, as O atoms degrade the epitaxial quality by generating defects. Here, we investigate the growth mechanisms for Si epitaxy on O atomic layers (ALs) with different O-contents and structures. O ALs are deposited by ozone (O{sub 3}) or oxygen (O{sub 2}) exposure on H-terminated Si at 50 °C and 300 °C respectively. Epitaxial Si is deposited by chemical vapor deposition using silane (SiH{sub 4}) at 500 °C. After O{sub 3} exposure, the O atoms are uniformly distributed in Si-Si dimer/back bonds. This O layer still allows epitaxial seeding of Si. The epitaxial quality is enhanced by lowering the surface distortions due to O atoms and by decreasing the arrival rate of SiH{sub 4} reactants, allowing more time for surface diffusion. After O{sub 2} exposure, the O atoms are present in the form of SiO{sub x} clusters. Regions of hydrogen-terminated Si remain present between the SiO{sub x} clusters. The epitaxial seeding of Si in these structures is realized on H-Si regions, and an epitaxial layer grows by a lateral overgrowth mechanism. A breakdown in the epitaxial ordering occurs at a critical Si thickness, presumably by accumulation of surface roughness.

Experimental studies of ions and atoms interaction with insulating surface; Etude experimentale de l'interaction rasante d'atomes et d'ions sur des surfaces isolantes

Energy Technology Data Exchange (ETDEWEB)

Villette, J

2000-10-15

Grazing collisions (<3 deg.) of keV ions and atoms: H{sup +}, Ne{sup +}, Ne{sup 0}, Na{sup +} on LiF (001) single crystal, an ionic insulator, are investigated by a time of flight technique. The incident beam is chopped and the scattered particles are collected on a position sensitive detector providing differential cross section while the time of flight gives the energy loss. Deflection plates allow the charge state analysis. Secondary electrons are detected in coincidence allowing direct measurements of electron emission yield, angular and energetic distribution through time of flight measurements. The target electronic structure characterized by a large band gap, governs the collisional processes: charge exchange, electronic excitations and electron emission. In particular, these studies show that the population of local target excitations surface excitons is the major contribution to the kinetic energy transfer (stopping power). Auger neutralization of Ne{sup +} and He{sup +} ions reveals the population of quasi-molecular excitons, an exciton bound on two holes. Referenced in the literature as trion. A direct energy balance determines the binding energy associated with these excited states of the surface. Besides these electronic energy loss processes, two nuclear energy loss mechanisms are characterized. These processes imply momentum transfer to individual target atoms during close binary collisions or, if the projectile is charged, to collective mode of optical phonons induced by the projectile coulomb field. The effect of the temperature on the scattering profile, the contribution of topological surface defects to the energy loss profile and to skipping motion on the surface are analyzed in view of classical trajectory simulations. (author)

A theoretical study of hydrogen atoms adsorption and diffusion on PuO_2 (110) surface

International Nuclear Information System (INIS)

Yu, H.L.; Tang, T.; Zheng, S.T.; Shi, Y.; Qiu, R.Z.; Luo, W.H.; Meng, D.Q.

2016-01-01

The mechanisms of adsorption and diffusion of hydrogen atoms on the PuO_2 (110) surface are investigated by density functional theory corrected for onsite Coulombic interactions (GGA + U). In order to find out the energetically more favorable adsorption site and optimum diffusion path, adsorption energy of atomic H on various sites and the diffusion energy barrier are derived and compared. Our results show that both chemisorption and physisorption exist for H atoms adsorption configurations on PuO_2 (110) surface. Two processes for H diffusion are investigated using the climbing nudged-elastic-band (cNEB) approach. We have identified two diffusion mechanisms, leading to migration of atomic H on the surface and diffusion from surface to subsurface. The energy barriers indicate that it is energetically more favorable for H atom to be on the surface. Hydrogen permeation through purity PuO_2 surface is mainly inhibited from hydrogen atom diffusion from surface to subsurface. - Highlights: • H atoms adsorption on PuO_2 (110) surface are investigated by GGA + U. • Both chemisorption and physisorption exist for H atoms adsorption configurations. • H atoms migration into PuO_2 (100) surface are inhibited with the barrier of 2.15 eV. • H atoms diffusion on PuO_2 (110) surface are difficult at room temperature.

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.

Spatial distributions of Cu polycrystal sputtered atoms

International Nuclear Information System (INIS)

Abgaryan, V.K.; Semenov, A.A.; Shkarban, I.I.

2004-01-01

The results of the experimental determination of the Cu atoms spatial distribution, sputtered from the polycrystalline copper target, irradiated by the Xe + ions with the energy of 300 eV, are presented. The spatial distributions of the sputtered particles, calculated through the quasistable-dynamic model of the cascade modeling (CAMO) are presented also for the case of the polycrystalline copper irradiation by the Ar + and Xe + ions with the energy of 300-1000 eV [ru

Analysis of atomic force microscopy data for surface characterization using fuzzy logic

International Nuclear Information System (INIS)

Al-Mousa, Amjed; Niemann, Darrell L.; Niemann, Devin J.; Gunther, Norman G.; Rahman, Mahmud

2011-01-01

In this paper we present a methodology to characterize surface nanostructures of thin films. The methodology identifies and isolates nanostructures using Atomic Force Microscopy (AFM) data and extracts quantitative information, such as their size and shape. The fuzzy logic based methodology relies on a Fuzzy Inference Engine (FIE) to classify the data points as being top, bottom, uphill, or downhill. The resulting data sets are then further processed to extract quantitative information about the nanostructures. In the present work we introduce a mechanism which can consistently distinguish crowded surfaces from those with sparsely distributed structures and present an omni-directional search technique to improve the structural recognition accuracy. In order to demonstrate the effectiveness of our approach we present a case study which uses our approach to quantitatively identify particle sizes of two specimens each with a unique gold nanoparticle size distribution. - Research Highlights: → A Fuzzy logic analysis technique capable of characterizing AFM images of thin films. → The technique is applicable to different surfaces regardless of their densities. → Fuzzy logic technique does not require manual adjustment of the algorithm parameters. → The technique can quantitatively capture differences between surfaces. → This technique yields more realistic structure boundaries compared to other methods.

Atomic profile imaging of ceramic oxide surfaces

International Nuclear Information System (INIS)

Bursill, L.A.; Peng JuLin; Sellar, J.R.

1989-01-01

Atomic surface profile imaging is an electron optical technique capable of revealing directly the surface crystallography of ceramic oxides. Use of an image-intensifier with a TV camera allows fluctuations in surface morphology and surface reactivity to be recorded and analyzed using digitized image data. This paper reviews aspects of the electron optical techniques, including interpretations based upon computer-simulation image-matching techniques. An extensive range of applications is then presented for ceramic oxides of commercial interest for advanced materials applications: including uranium oxide (UO 2 ); magnesium and nickel oxide (MgO,NiO); ceramic superconductor YBa 2 Cu 3 O 6.7 ); barium titanate (BaTiO 3 ); sapphire (α-A1 2 O 3 ); haematite (α-Fe-2O 3 ); monoclinic, tetragonal and cubic monocrystalline forms of zirconia (ZrO 2 ), lead zirconium titanate (PZT + 6 mol.% NiNbO 3 ) and ZBLAN fluoride glass. Atomic scale detail has been obtained of local structures such as steps associated with vicinal surfaces, facetting parallel to stable low energy crystallographic planes, monolayer formation on certain facets, relaxation and reconstructions, oriented overgrowth of lower oxides, chemical decomposition of complex oxides into component oxides, as well as amorphous coatings. This remarkable variety of observed surface stabilization mechanisms is discussed in terms of novel double-layer electrostatic depolarization mechanisms, as well as classical concepts of the physics and chemistry of surfaces (ionization and affinity energies and work function). 46 refs., 16 figs

Synthesis of ZnS nanoparticles on a solid surface: Atomic force microscopy study

International Nuclear Information System (INIS)

Yuan Huizhen; Lian Wenping; Song Yonghai; Chen Shouhui; Chen Lili; Wang Li

2010-01-01

In this work, zinc sulfide (ZnS) nanoparticles had been synthesized on DNA network/mica and mica surface, respectively. The synthesis was carried out by first dropping a mixture of zinc acetate and DNA on a mica surface for the formation of the DNA networks or zinc acetate solution on a mica surface, and subsequently transferring the sample into a heated thiourea solution. The Zn 2+ adsorbed on DNA network/mica or mica surface would react with S 2- produced from thiourea and form ZnS nanoparticles on these surfaces. X-ray diffraction and atomic force microscopy (AFM) were used to characterize the ZnS nanoparticles in detail. AFM results showed that ZnS nanoparticles distributed uniformly on the mica surface and deposited preferentially on DNA networks. It was also found that the size and density of ZnS nanoparticles could be effectively controlled by adjusting reaction temperature and the concentration of Zn 2+ or DNA. The possible growth mechanisms have been discussed in detail.

Holographic atom imaging from experimental photoelectron angular distribution patterns

International Nuclear Information System (INIS)

Terminello, L.J.; Lapiano-Smith, D.A.; Barton, J.J.; Shirley, D.A.

1993-11-01

One of the most challenging areas of materials research is the imaging of technologically relevant materials with microscopic and atomic-scale resolution. As part of the development of these methods, near-surface atoms in single crystals were imaged using core-level photoelectron holograms. The angle-dependent electron diffraction patterns that constitute an electron hologram were two-dimensionally transformed to create a three dimensional, real-space image of the neighboring scattering atoms. They have made use of a multiple-wavenumber, phased-summing method to improve the atom imaging capabilities of experimental photoelectron holography using the Cu(001) and Pt(111) prototype systems. These studies are performed to evaluate the potential of holographic atom imaging methods as structural probes of unknown materials

Apparatus and method for atmospheric pressure reactive atom plasma processing for shaping of damage free surfaces

Science.gov (United States)

Carr,; Jeffrey, W [Livermore, CA

2009-03-31

Fabrication apparatus and methods are disclosed for shaping and finishing difficult materials with no subsurface damage. The apparatus and methods use an atmospheric pressure mixed gas plasma discharge as a sub-aperture polisher of, for example, fused silica and single crystal silicon, silicon carbide and other materials. In one example, workpiece material is removed at the atomic level through reaction with fluorine atoms. In this example, these reactive species are produced by a noble gas plasma from trace constituent fluorocarbons or other fluorine containing gases added to the host argon matrix. The products of the reaction are gas phase compounds that flow from the surface of the workpiece, exposing fresh material to the etchant without condensation and redeposition on the newly created surface. The discharge provides a stable and predictable distribution of reactive species permitting the generation of a predetermined surface by translating the plasma across the workpiece along a calculated path.

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

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

First-principles study on the interaction of nitrogen atom with α–uranium: From surface adsorption to bulk diffusion

International Nuclear Information System (INIS)

Su, Qiulei; Deng, Huiqiu; Xiao, Shifang; Li, Xiaofan; Hu, Wangyu; Ao, Bingyun; Chen, Piheng

2014-01-01

Experimental studies of nitriding on uranium surfaces show that the modified layers provide considerable protection against air corrosion. The bimodal distribution of nitrogen is affected by both its implantation and diffusion, and the diffusion of nitrogen during implantation is also governed by vacancy trapping. In the present paper, nitrogen adsorption, absorption, diffusion, and vacancy trapping on the surface of and in the bulk of α–uranium are studied with a first-principles density functional theory approach and the climbing image nudged elastic band method. The calculated results indicate that, regardless of the nitrogen coverage, a nitrogen atom prefers to reside at the hollow1 site and octahedral (Oct) site on and below the surface, respectively. The lowest energy barriers for on-surface and penetration diffusion occur at a coverage of 1/2 monolayer. A nitrogen atom prefers to occupy the Oct site in bulk α–uranium. High energy barriers are observed during the diffusion between neighboring Oct sites. A vacancy can capture its nearby interstitial nitrogen atom with a low energy barrier, providing a significant attractive nitrogen-vacancy interaction at the trapping center site. This study provides a reference for understanding the nitriding process on uranium surfaces

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

Excited-atom production by electron and ion bombardment of alkali halides

International Nuclear Information System (INIS)

Walkup, R.E.; Avouris, P.; Ghosh, A.P.

1987-01-01

We present experimental results on the production of excited atoms by electron and ion bombardment of alkali halides. For the case of electron bombardment, Doppler shift measurements show that the electronically excited atoms have a thermal velocity distribution in equilibrium with the surface temperature. Measurements of the absolute yield of excited atoms, the distribution of population among the excited states, and the systematic dependence on incident electron current and sample temperature support a model in which the excited atoms are produced by gas-phase collisions between desorbed ground-state atoms and secondary electrons. In contrast, for the case of ion bombardment, the excited atoms are directly sputtered from the surface, with velocity distributions characteristic of a collision cascade, and with typical energies of --10 eV

Atomic structure of diamond {111} surfaces etched in oxygen water vapor

International Nuclear Information System (INIS)

Theije, F.K. de; Reedijk, M.F.; Arsic, J.; Enckevort, W.J.P. van; Vlieg, E.

2001-01-01

The atomic structure of the {111} diamond face after oxygen-water-vapor etching is determined using x-ray scattering. We find that a single dangling bond diamond {111} surface model, terminated by a full monolayer of -OH fits our data best. To explain the measurements it is necessary to add an ordered water layer on top of the -OH terminated surface. The vertical contraction of the surface cell and the distance between the oxygen atoms are generally in agreement with model calculations and results on similar systems. The OH termination is likely to be present during etching as well. This model experimentally confirms the atomic-scale mechanism we proposed previously for this etching system

Entanglement generation between two atoms via surface modes

International Nuclear Information System (INIS)

Xu Jingping; Yang Yaping; Al-Amri, M.; Zhu Shiyao; Zubairy, M. Suhail

2011-01-01

We discuss the coupling of two identical atoms, separated by a metal or metamaterial slab, through surface modes. We show that the coupling through the surface modes can induce entanglement. We discuss how to control the coupling for the metal or metamaterial slab by adjusting the symmetrical and antisymmetrical property of the surface modes. We analyze the dispersion relation of the surface modes and study the parameter ranges that support the surface modes with the same properties. Our results have potential applications in quantum communication and quantum computation.

Ionization of xenon Rydberg atoms at Si(1 0 0) surfaces

Energy Technology Data Exchange (ETDEWEB)

Dunham, H.R. [Department of Physics and Astronomy, Rice University MS-61, 6100 Main Street, Houston, TX 77005-1892 (United States); Wethekam, S. [Institut fuer Physik der Humboldt-Universitaet zu Berlin, Newtonstra. 15, D-12489, Berlin (Germany); Lancaster, J.C. [Department of Physics and Astronomy, Rice University MS-61, 6100 Main Street, Houston, TX 77005-1892 (United States); Dunning, F.B. [Department of Physics and Astronomy, Rice University MS-61, 6100 Main Street, Houston, TX 77005-1892 (United States)]. E-mail: fbd@rice.edu

2007-03-15

The ionization of xenon Rydberg atoms excited to the lowest states in the n = 17 and n = 20 Stark manifolds at Si(1 0 0) surfaces is investigated. It is shown that, under appropriate conditions, a sizable fraction of the incident atoms can be detected as ions. Although the onset in the ion signal is perturbed by stray fields present at the surface, the data are consistent with ionization rates similar to those measured earlier at metal surfaces.

Application of empirical hydration distribution functions around polar atoms for assessing hydration structures of proteins

International Nuclear Information System (INIS)

Matsuoka, Daisuke; Nakasako, Masayoshi

2013-01-01

Highlights: ► Empirical distribution functions of water molecules in protein hydration are made. ► The functions measure how hydrogen-bond geometry in hydration deviate from ideal. ► The functions assess experimentally identified hydration structures of protein. - Abstract: To quantitatively characterize hydrogen-bond geometry in local hydration structures of proteins, we constructed a set of empirical hydration distribution functions (EHDFs) around polar protein atoms in the main and side chains of 11 types of hydrophilic amino acids (D. Matsuoka, M. Nakasako, Journal of Physical Chemistry B 113 (2009) 11274). The functions are the ensemble average of possible hydration patterns around the polar atoms, and describe the anisotropic deviations from ideal hydrogen bond geometry. In addition, we defined probability distribution function of hydration water molecules (PDFH) over the hydrophilic surface of a protein as the sum of EHDFs of solvent accessible polar protein atoms. The functions envelop most of hydration sites identified in crystal structures of proteins (D. Matsuoka, M. Nakasako, Journal of Physical Chemistry B 114 (2010) 4652). Here we propose the application of EHDFs and PDFHs for assessing crystallographically identified hydration structures of proteins. First, hydration water molecules are classified with respect to the geometry in hydrogen bonds in referring EHDFs. Difference Fourier electron density map weighted by PDFH of protein is proposed to identify easily density peaks as candidates of hydration water molecules. A computer program implementing those ideas was developed and used for assessing hydration structures of proteins

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

Surface recombination of oxygen atoms in O2 plasma at increased pressure: II. Vibrational temperature and surface production of ozone

Science.gov (United States)

Lopaev, D. V.; Malykhin, E. M.; Zyryanov, S. M.

2011-01-01

Ozone production in an oxygen glow discharge in a quartz tube was studied in the pressure range of 10-50 Torr. The O3 density distribution along the tube diameter was measured by UV absorption spectroscopy, and ozone vibrational temperature TV was found comparing the calculated ab initio absorption spectra with the experimental ones. It has been shown that the O3 production mainly occurs on a tube surface whereas ozone is lost in the tube centre where in contrast the electron and oxygen atom densities are maximal. Two models were used to analyse the obtained results. The first one is a kinetic 1D model for the processes occurring near the tube walls with the participation of the main particles: O(3P), O2, O2(1Δg) and O3 molecules in different vibrational states. The agreement of O3 and O(3P) density profiles and TV calculated in the model with observed ones was reached by varying the single model parameter—ozone production probability (\\gamma_{O_{3}}) on the quartz tube surface on the assumption that O3 production occurs mainly in the surface recombination of physisorbed O(3P) and O2. The phenomenological model of the surface processes with the participation of oxygen atoms and molecules including singlet oxygen molecules was also considered to analyse \\gamma_{O_{3}} data obtained in the kinetic model. A good agreement between the experimental data and the data of both models—the kinetic 1D model and the phenomenological surface model—was obtained in the full range of the studied conditions that allowed consideration of the ozone surface production mechanism in more detail. The important role of singlet oxygen in ozone surface production was shown. The O3 surface production rate directly depends on the density of physisorbed oxygen atoms and molecules and can be high with increasing pressure and energy inputted into plasma while simultaneously keeping the surface temperature low enough. Using the special discharge cell design, such an approach opens up the

Surface recombination of oxygen atoms in O2 plasma at increased pressure: II. Vibrational temperature and surface production of ozone

International Nuclear Information System (INIS)

Lopaev, D V; Malykhin, E M; Zyryanov, S M

2011-01-01

Ozone production in an oxygen glow discharge in a quartz tube was studied in the pressure range of 10-50 Torr. The O 3 density distribution along the tube diameter was measured by UV absorption spectroscopy, and ozone vibrational temperature T V was found comparing the calculated ab initio absorption spectra with the experimental ones. It has been shown that the O 3 production mainly occurs on a tube surface whereas ozone is lost in the tube centre where in contrast the electron and oxygen atom densities are maximal. Two models were used to analyse the obtained results. The first one is a kinetic 1D model for the processes occurring near the tube walls with the participation of the main particles: O( 3 P), O 2 , O 2 ( 1 Δ g ) and O 3 molecules in different vibrational states. The agreement of O 3 and O( 3 P) density profiles and T V calculated in the model with observed ones was reached by varying the single model parameter-ozone production probability (γ O 3 ) on the quartz tube surface on the assumption that O 3 production occurs mainly in the surface recombination of physisorbed O( 3 P) and O 2 . The phenomenological model of the surface processes with the participation of oxygen atoms and molecules including singlet oxygen molecules was also considered to analyse γ O 3 data obtained in the kinetic model. A good agreement between the experimental data and the data of both models-the kinetic 1D model and the phenomenological surface model-was obtained in the full range of the studied conditions that allowed consideration of the ozone surface production mechanism in more detail. The important role of singlet oxygen in ozone surface production was shown. The O 3 surface production rate directly depends on the density of physisorbed oxygen atoms and molecules and can be high with increasing pressure and energy inputted into plasma while simultaneously keeping the surface temperature low enough. Using the special discharge cell design, such an approach opens up

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

Grazing incidence collisions of ions and atoms with surfaces: from charge exchange to atomic diffraction; Collisions rasantes d'ions ou d'atomes sur les surfaces: de l'echange de charge a la diffraction atomique

Energy Technology Data Exchange (ETDEWEB)

Rousseau, P

2006-09-15

This thesis reports two studies about the interaction with insulating surfaces of keV ions or atoms under grazing incidence. The first part presents a study of charge exchange processes occurring during the interaction of singly charged ions with the surface of NaCl. In particular, by measuring the scattered charge fraction and the energy loss in coincidence with electron emission, the neutralization mechanism is determined for S{sup +}, C{sup +}, Xe{sup +}, H{sup +}, O{sup +}, Kr{sup +}, N{sup +}, Ar{sup +}, F{sup +}, Ne{sup +} and He{sup +}. These results show the importance of the double electron capture as neutralization process for ions having too much potential energy for resonant capture and not enough for Auger neutralization. We have also studied the ionisation of the projectile and of the surface, and the different Auger-like neutralization processes resulting in electron emission, population of conduction band or excited state. For oxygen scattering, we have measured an higher electron yield in coincidence with scattered negative ion than with scattered atom suggesting the transient formation above the surface of the oxygen doubly negative ion. The second study deals with the fast atom diffraction, a new phenomenon observed for the first time during this work. Due to the large parallel velocity, the surface appears as a corrugated wall where rows interfere. Similarly to the Thermal Atom Scattering the diffraction pattern corresponds to the surface potential and is sensitive to vibrations. We have study the H-NaCl and He-LiF atom-surface potentials in the 20 meV - 1 eV range. This new method offers interesting perspectives for surface characterisation. (author)

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...

Trajectory-dependent energy loss for swift He atoms axially scattered off a silver surface

Energy Technology Data Exchange (ETDEWEB)

Ríos Rubiano, C.A. [Instituto de Astronomía y Física del Espacio (CONICET-UBA), Casilla de correo 67, sucursal 28, 1428 Buenos Aires (Argentina); Bocan, G.A. [Centro Atómico Bariloche, Comisión Nacional de Energía Ató mica, and Consejo Nacional de Investigaciones Científicas y Técnicas, S.C. de Bariloche, Río Negro (Argentina); Juaristi, J.I. [Departamento de Física de Materiales, Facultad de Químicas, UPV/EHU, 20018 San Sebastián (Spain); Donostia International Physics Center (DIPC) and Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), 20018 San Sebastián (Spain); Gravielle, M.S., E-mail: msilvia@iafe.uba.ar [Instituto de Astronomía y Física del Espacio (CONICET-UBA), Casilla de correo 67, sucursal 28, 1428 Buenos Aires (Argentina)

2014-12-01

Angle- and energy-loss-resolved distributions of helium atoms grazingly scattered from a Ag(110) surface along low indexed crystallographic directions are investigated considering impact energies in the few keV range. Final projectile distributions are evaluated within a semi-classical formalism that includes dissipative effects due to electron–hole excitations through a friction force. For mono-energetic beams impinging along the [11{sup ¯}0],[11{sup ¯}2] and [001] directions, the model predicts the presence of multiple peak structures in energy-loss spectra. Such structures provide detailed information about the trajectory-dependent energy loss. However, when the experimental dispersion of the incident beam is taken into account, these energy-loss peaks are completely washed out, giving rise to a smooth energy-loss distribution, in fairly good agreement with available experimental data.

Atomic structure of the SnO2 (110) surface

International Nuclear Information System (INIS)

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

Single atom and-molecules chemisorption on solid surfaces

International Nuclear Information System (INIS)

Anda, E.V.; Ure, J.E.; Majlis, N.

1981-01-01

A simplified model for the microscopic interpretation of single atom and- molecules chemisorption on metallic surfaces is presented. An appropriated hamiltonian for this problem is resolved, through the Green's function formalism. (L.C.) [pt

The time-energy distribution of atoms in a radiation damage cascade

International Nuclear Information System (INIS)

Williams, M.M.R.

1976-01-01

The time-energy distribution of atoms in a cascade induced by a primary knock-on is obtained by solving the Boltzmann equation. A more general scattering law is used than has hitherto been possible which is based upon a rational approximation to the Thomas-Fermi model of atomic scattering. The virtue of this scheme is that it remains possible to obtain an exact, closed form solution but allows a more realistic description of the scattering process. Time moments of the distribution are obtained from which the slowing down time and associated variance can be calculated. It is shown that the complete time-energy distribution may be reconstructed from the moments. (author)

Passivation of CdZnTe surfaces by oxidation in low energy atomic oxygen

International Nuclear Information System (INIS)

Chen, H.; Chattopadhyay, K.; Chen, K.; Burger, A.; George, M.A.; Gregory, J.C.; Nag, P.K.; Weimer, J.J.; James, R.B.

1999-01-01

A method of surface passivation of Cd 1-x Zn x Te (CZT) x-ray and gamma ray detectors has been established by using microwave-assisted atomic oxygen bombardment. Detector performance is significantly enhanced due to the reduction of surface leakage current. CZT samples were exposed to an atomic oxygen environment at the University of Alabama in Huntsville close-quote s Thermal Atomic Oxygen Facility. This system generates neutral atomic oxygen species with kinetic energies of 0.1 - 0.2 eV. The surface chemical composition and its morphology modification due to atomic oxygen exposure were studied by x-ray photoelectron spectroscopy and atomic force microscopy and the results were correlated with current-voltage measurements and with room temperature spectral responses to 133 Ba and 241 Am radiation. A reduction of leakage current by about a factor of 2 is reported, together with significant improvement in the gamma-ray line resolution. copyright 1999 American Vacuum Society

Description of atomic burials in compact globular proteins by Fermi-Dirac probability distributions.

Science.gov (United States)

Gomes, Antonio L C; de Rezende, Júlia R; Pereira de Araújo, Antônio F; Shakhnovich, Eugene I

2007-02-01

We perform a statistical analysis of atomic distributions as a function of the distance R from the molecular geometrical center in a nonredundant set of compact globular proteins. The number of atoms increases quadratically for small R, indicating a constant average density inside the core, reaches a maximum at a size-dependent distance R(max), and falls rapidly for larger R. The empirical curves turn out to be consistent with the volume increase of spherical concentric solid shells and a Fermi-Dirac distribution in which the distance R plays the role of an effective atomic energy epsilon(R) = R. The effective chemical potential mu governing the distribution increases with the number of residues, reflecting the size of the protein globule, while the temperature parameter beta decreases. Interestingly, betamu is not as strongly dependent on protein size and appears to be tuned to maintain approximately half of the atoms in the high density interior and the other half in the exterior region of rapidly decreasing density. A normalized size-independent distribution was obtained for the atomic probability as a function of the reduced distance, r = R/R(g), where R(g) is the radius of gyration. The global normalized Fermi distribution, F(r), can be reasonably decomposed in Fermi-like subdistributions for different atomic types tau, F(tau)(r), with Sigma(tau)F(tau)(r) = F(r), which depend on two additional parameters mu(tau) and h(tau). The chemical potential mu(tau) affects a scaling prefactor and depends on the overall frequency of the corresponding atomic type, while the maximum position of the subdistribution is determined by h(tau), which appears in a type-dependent atomic effective energy, epsilon(tau)(r) = h(tau)r, and is strongly correlated to available hydrophobicity scales. Better adjustments are obtained when the effective energy is not assumed to be necessarily linear, or epsilon(tau)*(r) = h(tau)*r(alpha,), in which case a correlation with hydrophobicity

Experimental studies of ions and atoms interaction with insulating surface; Etude experimentale de l'interaction rasante d'atomes et d'ions sur des surfaces isolantes

Energy Technology Data Exchange (ETDEWEB)

Villette, J

2000-10-15

Grazing collisions (<3 deg.) of keV ions and atoms: H{sup +}, Ne{sup +}, Ne{sup 0}, Na{sup +} on LiF (001) single crystal, an ionic insulator, are investigated by a time of flight technique. The incident beam is chopped and the scattered particles are collected on a position sensitive detector providing differential cross section while the time of flight gives the energy loss. Deflection plates allow the charge state analysis. Secondary electrons are detected in coincidence allowing direct measurements of electron emission yield, angular and energetic distribution through time of flight measurements. The target electronic structure characterized by a large band gap, governs the collisional processes: charge exchange, electronic excitations and electron emission. In particular, these studies show that the population of local target excitations surface excitons is the major contribution to the kinetic energy transfer (stopping power). Auger neutralization of Ne{sup +} and He{sup +} ions reveals the population of quasi-molecular excitons, an exciton bound on two holes. Referenced in the literature as trion. A direct energy balance determines the binding energy associated with these excited states of the surface. Besides these electronic energy loss processes, two nuclear energy loss mechanisms are characterized. These processes imply momentum transfer to individual target atoms during close binary collisions or, if the projectile is charged, to collective mode of optical phonons induced by the projectile coulomb field. The effect of the temperature on the scattering profile, the contribution of topological surface defects to the energy loss profile and to skipping motion on the surface are analyzed in view of classical trajectory simulations. (author)

The surface chemistry of divalent metal carbonate minerals; a critical assessment of surface charge and potential data using the charge distribution multi-site ion complexation model

NARCIS (Netherlands)

Wolthers, M.; Charlet, L.; Van Cappellen, P.

2008-01-01

The Charge Distribution MUltiSite Ion Complexation or CD–MUSIC modeling approach is used to describe the chemical structure of carbonate mineralaqueous solution interfaces. The new model extends existing surface complexation models of carbonate minerals, by including atomic scale information on

The hydrogen atom-deuterium molecule reaction: Experimental determination of product quantum state distributions

International Nuclear Information System (INIS)

Rinnen, K.

1989-01-01

The H + H 2 atom exchange reaction (and its isotopic analogs) is the simplest neutral bimolecular chemical reaction because of the small number of electrons in the system and the lightness of the nuclei. The H 3 potential energy surface (PES) is the most accurately known reactive surface (LSTH surface); there have been both quasiclassical trajectory (QCT) and quantal calculations performed on it. This is one of the few systems for which theory is ahead of experiment, and many theoretical predictions await experimental comparison. The H + D 2 → HD + D reaction is studied using thermal D 2 (∼298 K) and translationally hot hydrogen atoms. Photolysis of HI at 266 nm generates H atoms with center-of-mass collision energies of 1.3 and 0.55 eV, both of which are above the classical reaction barrier of 0.42 eV. The rovibrational population distribution of the molecular product is measured by (2+1) resonance-enhanced multiphoton ionization (REMPI). A major effort has been directed toward calibrating the (2+1) REMPI detection procedure, to determine quantitatively the relationship between ion signals and relative quantum state populations for HD. An effusive, high-temperature nozzle has been constructed to populate thermally the high rovibrational levels observed in the reaction. The results are compared to theoretical calculations of the E,F 1 Σ g + - X 1 Σ g + two-photon transition moments. For the H + D 2 reaction, the populations of all energetically accessible HD product levels are measured. Specifically, the following levels are observed: HD(v = 0, J = 0-15), HD(v = 1, J = 0-12), and HD(v = 2, J = 0-8). Of the available energy, 73% is partitioned into product translation, 18% into HD rotation, and 9% into HD vibration

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

Evaporative cooling of cold atoms in a surface trap

International Nuclear Information System (INIS)

Hammes, M.; Rychtarik, D.; Grimm, R.

2001-01-01

Full text: Trapping cold atom close to a surface is a promising route for attaining a two-dimensional quantum gas. We present our gravito-optical surface trap (LOST), which consists of a horizontal evanescent-wave atom mirror in combination with a blue-detuned hollow beam for transverse confinement. Optical pre-cooling based on inelastic reflections from the evanescent wave provides good starting conditions for subsequent evaporative cooling, which can be realized by ramping down the optical potentials of the trap. Already our preliminary experiments (performed at the MPI fuer Kernphysik in Heidelberg) show a 100-fold increase in phase-space density and temperature reduction to 300 nK. Substantial further improvements can be expected in our greatly improved set-up after the recent transfer of the experiment to Innsbruck. By eliminating heating processes, optimizing the evaporation ramp, polarizing the atoms and by using an additional far red-detuned laser beam we expect to soon reach the conditions of quantum degeneracy and/or two-dimensionality. (author)

Damage at a tungsten surface induced by impacts of self-atoms

Energy Technology Data Exchange (ETDEWEB)

Wu, Yong [Data Center for High Energy Density Physics, Institute of Applied Physics and, Computational Mathematics, P. O. Box 8009, Beijing 100088 (China); Krstic, Predrag, E-mail: predrag.krstic@stonybrook.edu [Institute for Advanced Computational Science, Stony Brook University, Stony Brook, NY 11794-5250 (United States); Zhou, Fu Yang [College of Material Sciences and Optoelectronic Technology, University of the Chinese Academy of Sciences, P. O. Box 4588, Beijing 100049 (China); Meyer, Fred [Physics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6372 (United States)

2015-12-15

We study evolution of the surface defects of a 300 K tungsten surface due to the cumulative impact of 0.25–10 keV self-atoms. The simulation is performed by molecular dynamics with bond-order Tersoff-form potentials. At all studied impact energies the computation shows strong defect-recombination effect of both created Frenkel pairs as well as recombination of the implanted atoms with the vacancies created by the sputtering. This leads to a saturation of the cumulative count of vacancies, evident at energies below 2 keV, as long as the implantation per impact atom exceeds sputtering and to a saturation of the interstitial count when production of the sputtered particles per impact atom becomes larger than 1 (in the energy range 2-4 keV). The number of cumulative defects is fitted as functions of impact fluence and energy, enabling their analytical extrapolation outside the studied range of parameters. - Highlights: • We calculated cumulative creation of defects in tungsten by self-atom impact. • At some energies, the defect count saturate with increasing damage dose. • The defects are accumulated in the first few layers of the tungsten surface. • The interstitials are formed predominantly as adatoms.

Dechanneling measurements of defect depth profiles and effective cross-channel distribution of misaligned atoms in ion irradiated gold

International Nuclear Information System (INIS)

Pronko, P.P.

1975-01-01

Defect depth profiles for self ion and He + irradiated gold are obtained from single and multiple scatter dechanneling analysis in single crystal gold films. Quantitative defect densities are obtained through use of atomic scattering cross sections. Integral damage profiles are extracted from the dechanneling spectra and subsequently differentiated to yield the volume concentration of defects as a function of depth. Results from the self ion irradiations suggest that incident ions produce defect distributions across depths much greater than predicted by random stopping theory. This is in agreement with TEM observations of others. Comparison of the experimental profiles is made with theoretical vacancy distributions predicted by defect diffusion in a radiation environment. Similarities are observed for the low fluence irradiations suggesting that profile characteristics may be controlled by rapid migration and loss of interstitials to the film surfaces during irradiation. Information on the across-channel distribution of misaligned atoms in the damaged films is obtained with the steady increase of transverse energy model applied to the dechanneling spectra. A predominance of slight misalignment is observed with no contribution to dechanneling coming from atoms displaced significantly close to the center of the channels. This is in keeping with what is expected for crystal distortions caused by the strain fields associated with vacancy cluster defects

Dechanneling measurements of defect depth profiles and effective cross-channel distribution of misaligned atoms in ion-irradiated gold

International Nuclear Information System (INIS)

Pronko, P.P.

1976-01-01

Defect depth profiles for self-ion and He + irradiated gold are obtained from single and multiple scatter dechanneling analysis in single-crystal gold films. Quantitative defect densities are obtained through use of atomic-scattering cross sections. Integral damage profiles are extracted from the dechanneling spectra and subsequently differentiated to yield the volume concentration of defects as a function of depth. Results from the self-ion irradiations suggest that incident ions produce defect distributions across depths much greater than predicted by random stopping theory. This is in agreement with TEM observations of others. Comparison of the experimental profiles is made with theoretical vacancy distributions predicted by defect diffusion in a radiation environment. Similarities are observed for the low-fluence irradiations, suggesting that profile characteristics may be controlled by rapid migration and loss of interstitials to the film surfaces during irradiation. Information on the across-channel distribution of misaligned atoms in the damaged films is obtained with the steady increase of transverse energy model. A predominance of slight misalignment is observed with no contribution to dechanneling coming from atoms displaced significantly close to the center of the channels. This is in keeping with what is expected for crystal distortions caused by the strain fields associated with vacancy cluster defects. (Auth.)

Evolution of the Contact Area with Normal Load for Rough Surfaces: from Atomic to Macroscopic Scales.

Science.gov (United States)

Huang, Shiping

2017-11-13

The evolution of the contact area with normal load for rough surfaces has great fundamental and practical importance, ranging from earthquake dynamics to machine wear. This work bridges the gap between the atomic scale and the macroscopic scale for normal contact behavior. The real contact area, which is formed by a large ensemble of discrete contacts (clusters), is proven to be much smaller than the apparent surface area. The distribution of the discrete contact clusters and the interaction between them are key to revealing the mechanism of the contacting solids. To this end, Green's function molecular dynamics (GFMD) is used to study both how the contact cluster evolves from the atomic scale to the macroscopic scale and the interaction between clusters. It is found that the interaction between clusters has a strong effect on their formation. The formation and distribution of the contact clusters is far more complicated than that predicted by the asperity model. Ignorance of the interaction between them leads to overestimating the contacting force. In real contact, contacting clusters are smaller and more discrete due to the interaction between the asperities. Understanding the exact nature of the contact area with the normal load is essential to the following research on friction.

Lateral and vertical manipulations of single atoms on the Ag(1 1 1) surface with the copper single-atom and trimer-apex tips

International Nuclear Information System (INIS)

Xie Yiqun; Yang Tianxing; Ye Xiang; Huang Lei

2011-01-01

We study the lateral and vertical manipulations of single Ag and Cu atoms on the Ag(1 1 1) surface with the Cu single-atom and trimer-apex tips using molecular statics simulations. The reliability of the lateral manipulation with the Cu single-atom tip is investigated, and compared with that for the Ag tips. We find that overall the manipulation reliability (MR) increases with the decreasing tip height, and in a wide tip-height range the MR is better than those for both the Ag single-atom and trimer-apex tips. This is due to the stronger attractive force of the Cu tip and its better stability against the interactions with the Ag surface. With the Cu trimer-apex tip, the single Ag and Cu adatoms can be picked up from the flat Ag(1 1 1) surface, and moreover a reversible vertical manipulation of single Ag atoms on the stepped Ag(1 1 1) surface is possible, suggesting a method to modify two-dimensional Ag nanostructures on the Ag(1 1 1) surface with the Cu trimer-apex tip.

Direct observation of atoms on surfaces by scanning tunnelling microscopy

International Nuclear Information System (INIS)

Baldeschwieler, J.D.

1989-01-01

The scanning tunnelling microscope is a non-destructive means of achieving atomic level resolution of crystal surfaces in real space to elucidate surface structures, electronic properties and chemical composition. Scanning tunnelling microscope is a powerful, real space surface structure probe complementary to other techniques such as x-ray diffraction. 21 refs., 8 figs

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.

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.

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

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.

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

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

Science.gov (United States)

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

2004-06-01

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.

Shallow surface depth profiling with atomic resolution

International Nuclear Information System (INIS)

Xi, J.; Dastoor, P.C.; King, B.V.; O'Connor, D.J.

1999-01-01

It is possible to derive atomic layer-by-layer composition depth profiles from popular electron spectroscopic techniques, such as X-ray photoelectron spectroscopy (XPS) or Auger electron spectroscopy (AES). When ion sputtering assisted AES or XPS is used, the changes that occur during the establishment of the steady state in the sputtering process make these techniques increasingly inaccurate for depths less than 3nm. Therefore non-destructive techniques of angle-resolved XPS (ARXPS) or AES (ARAES) have to be used in this case. In this paper several data processing algorithms have been used to extract the atomic resolved depth profiles of a shallow surface (down to 1nm) from ARXPS and ARAES data

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.

Evolution of atomic-scale surface structures during ion bombardment: A fractal simulation

International Nuclear Information System (INIS)

Shaheen, M.A.; Ruzic, D.N.

1993-01-01

Surfaces of interest in microelectronics have been shown to exhibit fractal topographies on the atomic scale. A model utilizing self-similar fractals to simulate surface roughness has been added to the ion bombardment code TRIM. The model has successfully predicted experimental sputtering yields of low energy (less then 1000 eV) Ar on Si and D on C using experimentally determined fractal dimensions. Under ion bombardment the fractal surface structures evolve as the atoms in the collision cascade are displaced or sputtered. These atoms have been tracked and the evolution of the surface in steps of one monolayer of flux has been determined. The Ar--Si system has been studied for incidence energies of 100 and 500 eV, and incidence angles of 0 degree, 30 degree, and 60 degree. As expected, normally incident ion bombardment tends to reduce the roughness of the surface, whereas large angle ion bombardment increases the degree of surface roughness. Of particular interest though, the surfaces are still locally self-similar fractals after ion bombardment and a steady state fractal dimension is reached, except at large angles of incidence

Design of Rotary Atomizer Using Characteristics of Thin Film Flow on Solid Surfaces

Energy Technology Data Exchange (ETDEWEB)

Park, Boo Seong; Kim, Bo Hung [Univ. of Ulsan, Ulsan (Korea, Republic of)

2013-12-15

A disc-type rotary atomizer affords advantages such as superior paint transfer efficiency, uniformity of paint pattern and particle size, and less consumption of compressed air compared to a spray-gun-type atomizer. Furthermore, it can be applied to all types of painting materials, and it is suitable for large-scale processes such as car painting. The painting quality, which is closely related to the atomizer performance, is determined by the uniformity and droplet size in accordance with the design of the bell disc surface. This study establishes the basics of how to design a surface by modeling the operating bell disc's RPM, diameter, surface angle, and film thickness considering dye characteristics such as the viscosity, density, and surface affinity.

A new method for mapping the three-dimensional atomic distribution within nanoparticles by atom probe tomography (APT).

Science.gov (United States)

Kim, Se-Ho; Kang, Phil Woong; Park, O Ok; Seol, Jae-Bok; Ahn, Jae-Pyoung; Lee, Ji Yeong; Choi, Pyuck-Pa

2018-07-01

We present a new method of preparing needle-shaped specimens for atom probe tomography from freestanding Pd and C-supported Pt nanoparticles. The method consists of two steps, namely electrophoresis of nanoparticles on a flat Cu substrate followed by electrodeposition of a Ni film acting as an embedding matrix for the nanoparticles. Atom probe specimen preparation can be subsequently carried out by means of focused-ion-beam milling. Using this approach, we have been able to perform correlative atom probe tomography and transmission electron microscopy analyses on both nanoparticle systems. Reliable mass spectra and three-dimensional atom maps could be obtained for Pd nanoparticle specimens. In contrast, atom probe samples prepared from C-supported Pt nanoparticles showed uneven field evaporation and hence artifacts in the reconstructed atom maps. Our developed method is a viable means of mapping the three-dimensional atomic distribution within nanoparticles and is expected to contribute to an improved understanding of the structure-composition-property relationships of various nanoparticle systems. Copyright © 2018 Elsevier B.V. All rights reserved.

Deposition of size-selected atomic clusters on surfaces

International Nuclear Information System (INIS)

Carroll, S.J.

1999-06-01

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

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.

Effect of antimony nano-scale surface-structures on a GaSb/AlAsSb distributed Bragg reflector

International Nuclear Information System (INIS)

Husaini, S.; Shima, D.; Ahirwar, P.; Rotter, T. J.; Hains, C. P.; Dang, T.; Bedford, R. G.; Balakrishnan, G.

2013-01-01

Effects of antimony crystallization on the surface of GaSb during low temperature molecular beam epitaxy growth are investigated. The geometry of these structures is studied via transmission electron and atomic force microscopies, which show the surface metal forms triangular-shaped, elongated nano-wires with a structured orientation composed entirely of crystalline antimony. By depositing antimony on a GaSb/AlAsSb distributed Bragg reflector, the field is localized within the antimony layer. Polarization dependent transmission measurements are carried out on these nano-structures deposited on a GaSb/AlAsSb distributed Bragg reflector. It is shown that the antimony-based structures at the surface favor transmission of light polarized perpendicular to the wires.

Investigations on the droplet distributions in the atomization of kerosene jets in supersonic crossflows

Science.gov (United States)

Wu, Liyin; Wang, Zhen-guo; Li, Qinglian; Zhang, Jiaqi

2015-09-01

Phase Doppler anemometry was applied to investigate the atomization processes of a kerosene jet injected into Ma = 1.86 crossflow. Physical behaviors, such as breakup and coalescence, are reproduced through the analysis of the spatial distribution of kerosene droplets' size. It is concluded that Sauter mean diameter distribution shape transforms into "I" type from "C" type as the atomization development. Simultaneously, the breakup of large droplets and the coalescence of small droplets can be observed throughout the whole atomization process.

Electronic excitation of Ti atoms sputtered by energetic Ar+ and He+ from clean and monolayer oxygen covered surfaces

International Nuclear Information System (INIS)

Pellin, M.J.; Gruen, D.M.; Young, C.E.; Wiggins, M.D.; Argonne National Lab., IL

1983-01-01

Electronic excitation of Ti atoms ejected during energetic ion bombardment (Ar + , He + ) of well characterized clean and oxygen covered polycrystalline Ti metal surfaces has been determined. For states with 0 to 2 eV and 3 to 5.5 eV of electronic energy, static mode laser fluorescence spectroscopy (LFS) and static mode spontaneous fluorescence spectroscopy (SFS) were used respectively. These experiments which were carried out in a UHV ( -10 Torr) system equipped with an Auger spectrometer provide measurements of the correlation between oxygen coverage (0 to 3 monolayers) and the excited state distribution of sputtered Ti atoms. The experimentally determined electronic partition function of Ti atoms does not show an exponential dependence on energy (E) above the ground state but rather an E -2 or E -3 power law dependence. (orig.)

Spatially distributed multipartite entanglement enables EPR steering of atomic clouds

Science.gov (United States)

Kunkel, Philipp; Prüfer, Maximilian; Strobel, Helmut; Linnemann, Daniel; Frölian, Anika; Gasenzer, Thomas; Gärttner, Martin; Oberthaler, Markus K.

2018-04-01

A key resource for distributed quantum-enhanced protocols is entanglement between spatially separated modes. However, the robust generation and detection of entanglement between spatially separated regions of an ultracold atomic system remain a challenge. We used spin mixing in a tightly confined Bose-Einstein condensate to generate an entangled state of indistinguishable particles in a single spatial mode. We show experimentally that this entanglement can be spatially distributed by self-similar expansion of the atomic cloud. We used spatially resolved spin read-out to reveal a particularly strong form of quantum correlations known as Einstein-Podolsky-Rosen (EPR) steering between distinct parts of the expanded cloud. Based on the strength of EPR steering, we constructed a witness, which confirmed genuine 5-partite entanglement.

Effects on energetic impact of atomic clusters with surfaces

International Nuclear Information System (INIS)

Popok, V.N.; Vuchkovich, S.; Abdela, A.; Campbell, E.E.B.

2007-01-01

A brief state-of-the-art review in the field of cluster ion interaction with surface is presented. Cluster beams are efficient tools for manipulating agglomerates of atoms providing control over the synthesis as well as modification of surfaces on the nm-scale. The application of cluster beams for technological purposes requires knowledge of the physics of cluster-surface impact. This has some significant differences compared to monomer ion - surface interactions. The main effects of cluster-surface collisions are discussed. Recent results obtained in experiments on silicon surface nanostructuring using keV-energy implantation of inert gas cluster ions are presented and compared with molecular dynamics simulations. (authors)

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...

Angular Distributions of Sputtered Atoms from Semiconductor Targets at Grazing Ion Beam Incidence Angles

International Nuclear Information System (INIS)

Sekowski, M.; Burenkov, A.; Martinez-Limia, A.; Hernandez-Mangas, J.; Ryssel, H.

2008-01-01

Angular distributions of ion sputtered germanium and silicon atoms are investigated within this work. Experiments are performed for the case of grazing ion incidence angles, where the resulting angular distributions are asymmetrical with respect to the polar angle of the sputtered atoms. The performed experiments are compared to Monte-Carlo simulations from different programs. We show here an improved model for the angular distribution, which has an additional dependence of the ion incidence angle.

Predicting Ligand Binding Sites on Protein Surfaces by 3-Dimensional Probability Density Distributions of Interacting Atoms

Science.gov (United States)

Jian, Jhih-Wei; Elumalai, Pavadai; Pitti, Thejkiran; Wu, Chih Yuan; Tsai, Keng-Chang; Chang, Jeng-Yih; Peng, Hung-Pin; Yang, An-Suei

2016-01-01

Predicting ligand binding sites (LBSs) on protein structures, which are obtained either from experimental or computational methods, is a useful first step in functional annotation or structure-based drug design for the protein structures. In this work, the structure-based machine learning algorithm ISMBLab-LIG was developed to predict LBSs on protein surfaces with input attributes derived from the three-dimensional probability density maps of interacting atoms, which were reconstructed on the query protein surfaces and were relatively insensitive to local conformational variations of the tentative ligand binding sites. The prediction accuracy of the ISMBLab-LIG predictors is comparable to that of the best LBS predictors benchmarked on several well-established testing datasets. More importantly, the ISMBLab-LIG algorithm has substantial tolerance to the prediction uncertainties of computationally derived protein structure models. As such, the method is particularly useful for predicting LBSs not only on experimental protein structures without known LBS templates in the database but also on computationally predicted model protein structures with structural uncertainties in the tentative ligand binding sites. PMID:27513851

Preservation of atomically clean silicon surfaces in air by contact bonding

DEFF Research Database (Denmark)

Grey, Francois; Ljungberg, Karin

1997-01-01

When two hydrogen-passivated silicon surfaces are placed in contact under cleanroom conditions, a weak bond is formed. Cleaving this bond under ultrahigh vacuum (UHV) conditions, and observing the surfaces with low energy electron diffraction and scanning tunneling microscopy, we find that the or...... reconstruction from oxidation in air, Contact bonding opens the way to novel applications of reconstructed semiconductor surfaces, by preserving their atomic structure intact outside of a UHV chamber. (C) 1997 American Institute of Physics.......When two hydrogen-passivated silicon surfaces are placed in contact under cleanroom conditions, a weak bond is formed. Cleaving this bond under ultrahigh vacuum (UHV) conditions, and observing the surfaces with low energy electron diffraction and scanning tunneling microscopy, we find...... that the ordered atomic structure of the surfaces is protected from oxidation, even after the bonded samples have been in air for weeks. Further, we show that silicon surfaces that have been cleaned and hydrogen-passivated in UHV can be contacted in UHV in a similarly hermetic fashion, protecting the surface...

Raman-atomic force microscopy of the ommatidial surfaces of Dipteran compound eyes

Science.gov (United States)

Anderson, Mark S.; Gaimari, Stephen D.

2003-01-01

The ommatidial lens surfaces of the compound eyes in several species of files (Insecta: Diptera) and a related order (Mecoptera) were analyzed using a recently developed Raman-atomic force microscope. We demonstrate in this work that the atomic force microscope (AFM) is a potentially useful instrument for gathering phylogenetic data and that the newly developed Raman-AFM may extend this application by revealing nanometer-scale surface chemistry. This is the first demonstration of apertureless near-field Raman spectroscopy on an intact biological surface. For Chrysopilus testaceipes Bigot (Rhagionidae), this reveals unique cerebral cortex-like surface ridges with periodic variation in height and surface chemistry. Most other Brachyceran flies, and the "Nematoceran" Sylvicola fenestralis (Scopoli) (Anisopodidae), displayed the same morphology, while other taxa displayed various other characteristics, such as a nodule-like (Tipula (Triplicitipula) sp. (Tipulidae)) or coalescing nodule-like (Tabanus punctifer Osten Sacken (Tabanidae)) morphology, a smooth morphology with distinct pits and grooves (Dilophus orbatus (Say) (Bibionidae)), or an entirely smooth surface (Bittacus chlorostigma MacLachlan (Mecoptera: Bittacidae)). The variation in submicrometer structure and surface chemistry provides a new information source of potential phylogenetic importance, suggesting the Raman-atomic force microscope could provide a new tool useful to systematic and evolutionary inquiry.

Investigations on the droplet distributions in the atomization of kerosene jets in supersonic crossflows

Energy Technology Data Exchange (ETDEWEB)

Wu, Liyin; Wang, Zhen-guo, E-mail: wangzhenguo-wzg@163.com; Li, Qinglian; Zhang, Jiaqi [Science and Technology on Scramjet Laboratory, National University of Defense Technology, Changsha 410073 (China); College of Aerospace and Engineering, National University of Defense Technology, Changsha 410073 (China)

2015-09-07

Phase Doppler anemometry was applied to investigate the atomization processes of a kerosene jet injected into Ma = 1.86 crossflow. Physical behaviors, such as breakup and coalescence, are reproduced through the analysis of the spatial distribution of kerosene droplets' size. It is concluded that Sauter mean diameter distribution shape transforms into “I” type from “C” type as the atomization development. Simultaneously, the breakup of large droplets and the coalescence of small droplets can be observed throughout the whole atomization process.

Investigations on the droplet distributions in the atomization of kerosene jets in supersonic crossflows

International Nuclear Information System (INIS)

Wu, Liyin; Wang, Zhen-guo; Li, Qinglian; Zhang, Jiaqi

2015-01-01

Phase Doppler anemometry was applied to investigate the atomization processes of a kerosene jet injected into Ma = 1.86 crossflow. Physical behaviors, such as breakup and coalescence, are reproduced through the analysis of the spatial distribution of kerosene droplets' size. It is concluded that Sauter mean diameter distribution shape transforms into “I” type from “C” type as the atomization development. Simultaneously, the breakup of large droplets and the coalescence of small droplets can be observed throughout the whole atomization process

A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Cu(100) surfaces modeled as finite clusters

International Nuclear Information System (INIS)

Rios R, C.H.; Romero R, M.; Ponce R, A.; Mendoza H, L.H.

2008-01-01

In this work, it is shown a theoretical quantum study of the active sites distribution on a monocrystalline surface of Cu(100). The copper surface was modeled as finite clusters of 14, 23, 38 and 53 atoms. We performed Hartree-Fock and Density Functional Theory (B3LYP) ab initio calculations employing the pseudopotentials of Hay and Wadt (LANLlMB y LANL2DZ). From calculations, we found a work function value of 4.1 eV. The mapping of the HOMO and LUMO in the frozen core approximation, allowed us finding the electrophilic and nucleophilic active sites distribution, respectively. The results indicated that electrophilic sites on the Cu(100) surface were located on hollow position and its numerical density was 8.6 x 10 16 sites cm -2 . From the nucleophilic local softness study, it was found that the nucleophilic sites were formed by a group of atoms and it had a numerical density of 2.4x 10 16 sitescm -2 . Last results indicated that adsorptions with 2 x 2 and 3 x 3 distributions can be favored onto a Cu(100) surface for the electrophilic and nucleophilic cases, respectively. (Author)

Thermal stability studies on atomically clean and sulphur passivated InGaAs surfaces

Energy Technology Data Exchange (ETDEWEB)

Chauhan, Lalit; Hughes, Greg [School of Physical Sciences, Dublin City University, Glasnevin, Dublin 9 (Ireland)

2013-03-15

High resolution synchrotron radiation core level photoemission measurements have been used to study the high temperature stability of sulphur passivated InGaAs surfaces and comparisons made with atomically clean surfaces subjected to the same annealing temperatures. Sulphur passivation of clean InGaAs surfaces prepared by the thermal removal of an arsenic capping layer was carried out using an in situ molecular sulphur treatment in ultra high vacuum. The elemental composition of the surfaces of these materials was measured at a series of annealing temperatures up to 530 C. Following a 480 C anneal In:Ga ratio was found to have dropped by 33% on sulphur passivated surface indicating a significant loss of indium, while no drop in indium signal was recorded at this temperature on the atomically InGaAs surface. No significant change in the As surface concentration was measured at this temperature. These results reflect the reduced thermal stability of the sulphur passivated InGaAs compared to the atomically clean surface which has implications for device fabrication. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Influence of operating conditions and atomizer design on circumferential liquid distribution from small pressure-swirl atomizer

Science.gov (United States)

Malý, Milan; Janáčková, Lada; Jedelský, Jan; Jícha, Miroslav

The spray symmetry is an important aspect in most practical applications. However, it is often an overlooked parameter. A measurement of circumferential distribution was carried out by a circular-sectored vessel on several pressure-swirl atomizers with spill-line over a wide range of injection pressure. The obtained results show that the spray uniformity improves markedly with the injection pressure. The increase in a number of tangential entry ports has only a minor effect on the spray uniformity. Even a small mechanical corruption of the atomizer internal parts negatively affects the spray patternation.

Tunneling spectroscopy of a phosphorus impurity atom on the Ge(111)-(2 × 1) surface

Energy Technology Data Exchange (ETDEWEB)

Savinov, S. V.; Oreshkin, A. I., E-mail: oreshkin@spmlab.phys.msu.su, E-mail: oreshkin@spmlab.ru [Moscow State University (Russian Federation); Oreshkin, S. I. [Moscow State University, Sternberg Astronomical Institute (Russian Federation); Haesendonck, C. van [Laboratorium voor Stoffysica en Magnetisme (Belgium)

2015-06-15

We numerically model the Ge(111)-(2 × 1) surface electronic properties in the vicinity of a P donor impurity atom located near the surface. We find a notable increase in the surface local density of states (LDOS) around the surface dopant near the bottom of the empty surface state band π*, which we call a split state due to its limited spatial extent and energetic position inside the band gap. We show that despite the well-established bulk donor impurity energy level position at the very bottom of the conduction band, a surface donor impurity on the Ge(111)-(2 × 1) surface might produce an energy level below the Fermi energy, depending on the impurity atom local environment. It is demonstrated that the impurity located in subsurface atomic layers is visible in a scanning tunneling microscope (STM) experiment on the Ge(111)-(2 × 1) surface. The quasi-1D character of the impurity image, observed in STM experiments, is confirmed by our computer simulations with a note that a few π-bonded dimer rows may be affected by the presence of the impurity atom. We elaborate a model that allows classifying atoms on the experimental low-temperature STM image. We show the presence of spatial oscillations of the LDOS by the density-functional theory method.

Interactions between nitrogen molecules and barium atoms on Ru (0001) surface

International Nuclear Information System (INIS)

Zhao Xinxin; Mi Yiming; Xu Hongxia; Wang Lili; Ren Li; Tao Xiangming; Tan Mingqiu

2011-01-01

We had performed first principles calculations on interactions between nitrogen molecules and barium atoms on Ru (0001) surface using density function theory methods. It was shown that effects of barium atoms weakened the bond strength of nitrogen molecules. The bond length of nitrogen molecule increases from 0.113 nm on Ru (001)-N 2 to 0.120 nm on Ru (001)-N 2 /Ba surface. While stretch vibrational frequency of nitrogen molecule decreased from 2222 cm -1 and charge transfer toward nitrogen molecule increased from 0.3 e to 1.1 e. Charge was mainly translated from 6 s orbitals of barium atoms to 4 d orbitals of substrate, which enhanced the hybridization between 4 d and 2 π orbitals and increased the dipole moment of 5 σ and d π orbitals of nitrogen molecule. The molecular dipole moment of nitrogen molecule was increased by -0.136 e Anstrom. It was suggested that barium had some characters to be an electronic promoter on the process of activating nitrogen molecules on Ru (0001) surface. (authors)

A study of atomic distribution in the intermetallic compound by AP-FIM

International Nuclear Information System (INIS)

Ren, D.G.

1993-01-01

This paper reports a study of the atomic distributions in the intermetallic compound by field ion microscope and atom probe (AP-FIM). The samples used in this work had nearly stoichiometry composition of Ni 3 Al with boron and without boron. The samples of TiAl also had nearly stoichiometry composition and adding Zr and Mn. The field ion image of Ni 3 Al without boron displays essentially the ordered f.c.c. crystal structure (Ll 2 ) with the center of (001) face. The field ion image of B-doped Ni 3 Al shows that the extent of ordering is reduced by addition of boron. The results of AP analysis show that the distribution of boron atom in Ni 3 Al is approximately homogeneous for the low boron contents. The atomic arrangements of Ni and Al in Ni 3 Al crystal lattice were changed by addition of boron. It is shown in the probability of consecutive evaporative sequence Al-Al and Ni-Ni is increased with B-doping. The field ion image of TiAl shows two regions with ordered f.c.t crystal structure (r-TiAl) and disordered. The distributions of Ti and Al atoms in the TiAl alloy show that the structure of a lamellar mixture were confirmed by AP profiles. The results of AP analysis show that distributions of Ti, Al, Mn and Zr in the alloy essentially is homogeneous. The results of AP analysis also exhibit that the interface of an oxide exists in the alloys. These interfaces of oxides consist of TiO and AlO in the TiAl, NiO in the Ni 3 Al. The broadness of the oxides interface were estimated about 8-10nm

Probing the Surface Charge on the Basal Planes of Kaolinite Particles with High-Resolution Atomic Force Microscopy.

Science.gov (United States)

Kumar, N; Andersson, M P; van den Ende, D; Mugele, F; Siretanu, I

2017-12-19

High-resolution atomic force microscopy is used to map the surface charge on the basal planes of kaolinite nanoparticles in an ambient solution of variable pH and NaCl or CaCl 2 concentration. Using DLVO theory with charge regulation, we determine from the measured force-distance curves the surface charge distribution on both the silica-like and the gibbsite-like basal plane of the kaolinite particles. We observe that both basal planes do carry charge that varies with pH and salt concentration. The silica facet was found to be negatively charged at pH 4 and above, whereas the gibbsite facet is positively charged at pH below 7 and negatively charged at pH above 7. Investigations in CaCl 2 at pH 6 show that the surface charge on the gibbsite facet increases for concentration up to 10 mM CaCl 2 and starts to decrease upon further increasing the salt concentration to 50 mM. The increase of surface charge at low concentration is explained by Ca 2+ ion adsorption, while Cl - adsorption at higher CaCl 2 concentrations partially neutralizes the surface charge. Atomic resolution imaging and density functional theory calculations corroborate these observations. They show that hydrated Ca 2+ ions can spontaneously adsorb on the gibbsite facet of the kaolinite particle and form ordered surface structures, while at higher concentrations Cl - ions will co-adsorb, thereby changing the observed ordered surface structure.

Tuning Nanocrystal Surface Depletion by Controlling Dopant Distribution as a Route Toward Enhanced Film Conductivity

Science.gov (United States)

Staller, Corey M.; Robinson, Zachary L.; Agrawal, Ankit; Gibbs, Stephen L.; Greenberg, Benjamin L.; Lounis, Sebastien D.; Kortshagen, Uwe R.; Milliron, Delia J.

2018-05-01

Electron conduction through bare metal oxide nanocrystal (NC) films is hindered by surface depletion regions resulting from the presence of surface states. We control the radial dopant distribution in tin-doped indium oxide (ITO) NCs as a means to manipulate the NC depletion width. We find in films of ITO NCs of equal overall dopant concentration that those with dopant-enriched surfaces show decreased depletion width and increased conductivity. Variable temperature conductivity data shows electron localization length increases and associated depletion width decreases monotonically with increased density of dopants near the NC surface. We calculate band profiles for NCs of differing radial dopant distributions and, in agreement with variable temperature conductivity fits, find NCs with dopant-enriched surfaces have narrower depletion widths and longer localization lengths than those with dopant-enriched cores. Following amelioration of NC surface depletion by atomic layer deposition of alumina, all films of equal overall dopant concentration have similar conductivity. Variable temperature conductivity measurements on alumina-capped films indicate all films behave as granular metals. Herein, we conclude that dopant-enriched surfaces decrease the near-surface depletion region, which directly increases the electron localization length and conductivity of NC films.

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.

Protein-protein interaction site predictions with three-dimensional probability distributions of interacting atoms on protein surfaces.

Directory of Open Access Journals (Sweden)

Ching-Tai Chen

Full Text Available Protein-protein interactions are key to many biological processes. Computational methodologies devised to predict protein-protein interaction (PPI sites on protein surfaces are important tools in providing insights into the biological functions of proteins and in developing therapeutics targeting the protein-protein interaction sites. One of the general features of PPI sites is that the core regions from the two interacting protein surfaces are complementary to each other, similar to the interior of proteins in packing density and in the physicochemical nature of the amino acid composition. In this work, we simulated the physicochemical complementarities by constructing three-dimensional probability density maps of non-covalent interacting atoms on the protein surfaces. The interacting probabilities were derived from the interior of known structures. Machine learning algorithms were applied to learn the characteristic patterns of the probability density maps specific to the PPI sites. The trained predictors for PPI sites were cross-validated with the training cases (consisting of 432 proteins and were tested on an independent dataset (consisting of 142 proteins. The residue-based Matthews correlation coefficient for the independent test set was 0.423; the accuracy, precision, sensitivity, specificity were 0.753, 0.519, 0.677, and 0.779 respectively. The benchmark results indicate that the optimized machine learning models are among the best predictors in identifying PPI sites on protein surfaces. In particular, the PPI site prediction accuracy increases with increasing size of the PPI site and with increasing hydrophobicity in amino acid composition of the PPI interface; the core interface regions are more likely to be recognized with high prediction confidence. The results indicate that the physicochemical complementarity patterns on protein surfaces are important determinants in PPIs, and a substantial portion of the PPI sites can be predicted

Protein-Protein Interaction Site Predictions with Three-Dimensional Probability Distributions of Interacting Atoms on Protein Surfaces

Science.gov (United States)

Chen, Ching-Tai; Peng, Hung-Pin; Jian, Jhih-Wei; Tsai, Keng-Chang; Chang, Jeng-Yih; Yang, Ei-Wen; Chen, Jun-Bo; Ho, Shinn-Ying; Hsu, Wen-Lian; Yang, An-Suei

2012-01-01

Protein-protein interactions are key to many biological processes. Computational methodologies devised to predict protein-protein interaction (PPI) sites on protein surfaces are important tools in providing insights into the biological functions of proteins and in developing therapeutics targeting the protein-protein interaction sites. One of the general features of PPI sites is that the core regions from the two interacting protein surfaces are complementary to each other, similar to the interior of proteins in packing density and in the physicochemical nature of the amino acid composition. In this work, we simulated the physicochemical complementarities by constructing three-dimensional probability density maps of non-covalent interacting atoms on the protein surfaces. The interacting probabilities were derived from the interior of known structures. Machine learning algorithms were applied to learn the characteristic patterns of the probability density maps specific to the PPI sites. The trained predictors for PPI sites were cross-validated with the training cases (consisting of 432 proteins) and were tested on an independent dataset (consisting of 142 proteins). The residue-based Matthews correlation coefficient for the independent test set was 0.423; the accuracy, precision, sensitivity, specificity were 0.753, 0.519, 0.677, and 0.779 respectively. The benchmark results indicate that the optimized machine learning models are among the best predictors in identifying PPI sites on protein surfaces. In particular, the PPI site prediction accuracy increases with increasing size of the PPI site and with increasing hydrophobicity in amino acid composition of the PPI interface; the core interface regions are more likely to be recognized with high prediction confidence. The results indicate that the physicochemical complementarity patterns on protein surfaces are important determinants in PPIs, and a substantial portion of the PPI sites can be predicted correctly with

Molecular dynamics study of the interactions of incident N or Ti atoms with the TiN(001) surface

International Nuclear Information System (INIS)

Xu, Zhenhai; Zeng, Quanren; Yuan, Lin; Qin, Yi; Chen, Mingjun; Shan, Debin

2016-01-01

Graphical abstract: - Highlights: • Interactions of incident N or Ti atoms with TiN(001) surface are studied by CMD. • The impact position of incident N on the surface determines the interaction modes. • Adsorption could occur due to the atomic exchange process. • Resputtering and reflection may simultaneously occur. • The initial sticking coefficient of N on TiN(001) is much smaller than that of Ti. - Abstract: The interaction processes between incident N or Ti atoms and the TiN(001) surface are simulated by classical molecular dynamics based on the second nearest-neighbor modified embedded-atom method potentials. The simulations are carried out for substrate temperatures between 300 and 700 K and kinetic energies of the incident atoms within the range of 0.5–10 eV. When N atoms impact against the surface, adsorption, resputtering and reflection of particles are observed; several unique atomic mechanisms are identified to account for these interactions, in which the adsorption could occur due to the atomic exchange process while the resputtering and reflection may simultaneously occur. The impact position of incident N atoms on the surface plays an important role in determining the interaction modes. Their occurrence probabilities are dependent on the kinetic energy of incident N atoms but independent on the substrate temperature. When Ti atoms are the incident particles, adsorption is the predominant interaction mode between particles and the surface. This results in the much smaller initial sticking coefficient of N atoms on the TiN(001) surface compared with that of Ti atoms. Stoichiometric TiN is promoted by N/Ti flux ratios larger than one.

Engineering the Eigenstates of Coupled Spin-1/2 Atoms on a Surface.

Science.gov (United States)

Yang, Kai; Bae, Yujeong; Paul, William; Natterer, Fabian D; Willke, Philip; Lado, Jose L; Ferrón, Alejandro; Choi, Taeyoung; Fernández-Rossier, Joaquín; Heinrich, Andreas J; Lutz, Christopher P

2017-12-01

Quantum spin networks having engineered geometries and interactions are eagerly pursued for quantum simulation and access to emergent quantum phenomena such as spin liquids. Spin-1/2 centers are particularly desirable, because they readily manifest coherent quantum fluctuations. Here we introduce a controllable spin-1/2 architecture consisting of titanium atoms on a magnesium oxide surface. We tailor the spin interactions by atomic-precision positioning using a scanning tunneling microscope (STM) and subsequently perform electron spin resonance on individual atoms to drive transitions into and out of quantum eigenstates of the coupled-spin system. Interactions between the atoms are mapped over a range of distances extending from highly anisotropic dipole coupling to strong exchange coupling. The local magnetic field of the magnetic STM tip serves to precisely tune the superposition states of a pair of spins. The precise control of the spin-spin interactions and ability to probe the states of the coupled-spin network by addressing individual spins will enable the exploration of quantum many-body systems based on networks of spin-1/2 atoms on surfaces.

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.

Quantum interference in grazing scattering of swift He atoms from LiF(0 0 1) surfaces: Surface eikonal approximation

Energy Technology Data Exchange (ETDEWEB)

Gravielle, M.S. [Instituto de Astronomia y Fisica del Espacio, CONICET, Casilla de Correo 67, Sucursal 28, 1428 Buenos Aires (Argentina); Dpto. de Fisica, FCEN, Universidad de Buenos Aires, Buenos Aires (Argentina)], E-mail: msilvia@iafe.uba.ar; Miraglia, J.E. [Instituto de Astronomia y Fisica del Espacio, CONICET, Casilla de Correo 67, Sucursal 28, 1428 Buenos Aires (Argentina); Dpto. de Fisica, FCEN, Universidad de Buenos Aires, Buenos Aires (Argentina)

2009-02-15

This work deals with the interference effects recently observed in grazing collisions of few-keV atoms with insulator surfaces. The process is studied within a distorted-wave method, the surface eikonal approximation, based on the use of the eikonal wave function and involving axial channeled trajectories with different initial conditions. The theory is applied to helium atoms impinging on a LiF(0 0 1) surface along the <1 1 0> direction. The role played by the projectile polarization and the surface rumpling is investigated. We found that when both effects are included, the proposed eikonal approach provides angular projectile spectra in good agreement with the experimental findings.

Quantum interference in grazing scattering of swift He atoms from LiF(0 0 1) surfaces: Surface eikonal approximation

International Nuclear Information System (INIS)

Gravielle, M.S.; Miraglia, J.E.

2009-01-01

This work deals with the interference effects recently observed in grazing collisions of few-keV atoms with insulator surfaces. The process is studied within a distorted-wave method, the surface eikonal approximation, based on the use of the eikonal wave function and involving axial channeled trajectories with different initial conditions. The theory is applied to helium atoms impinging on a LiF(0 0 1) surface along the direction. The role played by the projectile polarization and the surface rumpling is investigated. We found that when both effects are included, the proposed eikonal approach provides angular projectile spectra in good agreement with the experimental findings.

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...

Resolving Iron(II) Sorption and Oxidative Growth on Hematite (001) Using Atom Probe Tomography

Energy Technology Data Exchange (ETDEWEB)

Taylor, Sandra D. [Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, United States; Liu, Jia [Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, United States; Arey, Bruce W. [Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, United States; Schreiber, Daniel K. [Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, United States; Perea, Daniel E. [Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, United States; Rosso, Kevin M. [Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, United States

2018-02-13

The distribution of iron resulting from the autocatalytic interaction of aqueous Fe(II) with the hematite (001) surface was directly mapped in three dimensions (3D) for the first time, using iron isotopic labelling and atom probe tomography (APT). Analyses of the mass spectrum showed that natural abundance ratios in 56Fe-dominant hematite are recovered at depth with good accuracy, whereas at the relict interface with 57Fe(II) solution evidence for hematite growth by oxidative adsorption of Fe(II) was found. 3D reconstructions of the isotope positions along the surface normal direction showed a zone enriched in 57Fe, which was consistent with an average net adsorption of 3.2 – 4.3 57Fe atoms nm–2. Statistical analyses utilizing grid-based frequency distribution analyses show a heterogeneous, non-random distribution of oxidized Fe on the (001) surface, consistent with Volmer-Weber-like island growth. The unique 3D nature of the APT data provides an unprecedented means to quantify the atomic-scale distribution of sorbed 57Fe atoms and the extent of segregation on the hematite surface. This new ability to spatially map growth on single crystal faces at the atomic scale will enable resolution to long-standing unanswered questions about the underlying mechanisms for electron and atom exchange involved in a wide variety of redox-catalyzed processes at this archetypal and broadly relevant interface.

Atomic-layer-resolved analysis of surface magnetism by diffraction spectroscopy

International Nuclear Information System (INIS)

Matsui, Fumihiko; Matsushita, Tomohiro; Daimon, Hiroshi

2010-01-01

X-ray absorption near edge structure (XANES) and X-ray magnetic circular dichroism (XMCD) measurements by Auger-electron-yield detection are powerful analysis tools for the electronic and magnetic structures of surfaces, but all the information from atoms within the electron mean-free-path range is summed into the obtained spectrum. In order to investigate the electronic and magnetic structures of each atomic layer at subsurface, we have proposed a new method, diffraction spectroscopy, which is the combination of X-ray absorption spectroscopy and Auger electron diffraction (AED). From a series of measured thickness dependent AED patterns, we deduced a set of atomic-layer-specific AED patterns arithmetically. Based on these AED patterns, we succeeded in disentangling obtained XANES and XMCD spectra into those from different atomic layers.

Quantum trajectories in elastic atom-surface scattering: threshold and selective adsorption resonances.

Science.gov (United States)

Sanz, A S; Miret-Artés, S

2005-01-01

The elastic resonant scattering of He atoms off the Cu(117) surface is fully described with the formalism of quantum trajectories provided by Bohmian mechanics. Within this theory of quantum motion, the concept of trapping is widely studied and discussed. Classically, atoms undergo impulsive collisions with the surface, and then the trapped motion takes place covering at least two consecutive unit cells. However, from a Bohmian viewpoint, atom trajectories can smoothly adjust to the equipotential energy surface profile in a sort of sliding motion; thus the trapping process could eventually occur within one single unit cell. In particular, both threshold and selective adsorption resonances are explained by means of this quantum trapping considering different space and time scales. Furthermore, a mapping between each region of the (initial) incoming plane wave and the different parts of the diffraction and resonance patterns can be easily established, an important issue only provided by a quantum trajectory formalism. (c) 2005 American Institute of Physics.

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.

Influence of operating conditions and atomizer design on circumferential liquid distribution from small pressure-swirl atomizer

Directory of Open Access Journals (Sweden)

Malý Milan

2017-01-01

Full Text Available The spray symmetry is an important aspect in most practical applications. However, it is often an overlooked parameter. A measurement of circumferential distribution was carried out by a circular-sectored vessel on several pressure-swirl atomizers with spill-line over a wide range of injection pressure. The obtained results show that the spray uniformity improves markedly with the injection pressure. The increase in a number of tangential entry ports has only a minor effect on the spray uniformity. Even a small mechanical corruption of the atomizer internal parts negatively affects the spray patternation.

Classical theory for the in-plane scattering of atoms from corrugated surfaces: application to the Ar-Ag(111) system.

Science.gov (United States)

Pollak, Eli; Miret-Artés, Salvador

2009-05-21

A classical Wigner in-plane atom surface scattering perturbation theory within the generalized Langevin equation formalism is proposed and discussed with applications to the Ar-Ag(111) system. The theory generalizes the well-known formula of Brako as well as the "washboard model." Explicit expressions are derived for the joint angular and final momentum distributions, joint final energy, and angular distributions as well as average energy losses to the surface. The theory provides insight into the intertwining between the energy loss and angular dependence of the scattering. At low energies the energy loss in the horizontal direction is expected to be large, leading to a shift of the maximum of the angular distribution to subspecular angles, while at high energies the energy loss in the vertical direction dominates, leading to a superspecular maximum in the angular distribution. The same effect underlies the negative slope of the average final (relative) energy versus scattering angle at low energies which becomes positive at high energies. The theory also predicts that the full width at half maximum of the angular distribution varies as the square root of the temperature. We show how the theory provides insight into the experimental results for scattering of Ar from the Ag(111) surface.

Experimental studies of ions and atoms interaction with insulating surface

International Nuclear Information System (INIS)

Villette, J.

2000-10-01

Grazing collisions ( + , Ne + , Ne 0 , Na + on LiF (001) single crystal, an ionic insulator, are investigated by a time of flight technique. The incident beam is chopped and the scattered particles are collected on a position sensitive detector providing differential cross section while the time of flight gives the energy loss. Deflection plates allow the charge state analysis. Secondary electrons are detected in coincidence allowing direct measurements of electron emission yield, angular and energetic distribution through time of flight measurements. The target electronic structure characterized by a large band gap, governs the collisional processes: charge exchange, electronic excitations and electron emission. In particular, these studies show that the population of local target excitations surface excitons is the major contribution to the kinetic energy transfer (stopping power). Auger neutralization of Ne + and He + ions reveals the population of quasi-molecular excitons, an exciton bound on two holes. Referenced in the literature as trion. A direct energy balance determines the binding energy associated with these excited states of the surface. Besides these electronic energy loss processes, two nuclear energy loss mechanisms are characterized. These processes imply momentum transfer to individual target atoms during close binary collisions or, if the projectile is charged, to collective mode of optical phonons induced by the projectile coulomb field. The effect of the temperature on the scattering profile, the contribution of topological surface defects to the energy loss profile and to skipping motion on the surface are analyzed in view of classical trajectory simulations. (author)

Ultracold atoms on atom chips

DEFF Research Database (Denmark)

Krüger, Peter; Hofferberth, S.; Haller, E.

2005-01-01

Miniaturized potentials near the surface of atom chips can be used as flexible and versatile tools for the manipulation of ultracold atoms on a microscale. The full scope of possibilities is only accessible if atom-surface distances can be reduced to microns. We discuss experiments in this regime...

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.

Non-thermal distribution of O(1D) atoms in the night-time thermosphere

Science.gov (United States)

Yee, Jeng-Hwa

1988-01-01

The 6300 A O(1D-3P) emission has been used for many years to remotely monitor the thermospheric temperature from the Doppler width of its line profile. The O(1D) atoms in the nighttime thermosphere are initially produced by the dissociative recombination of O2(+) ions with kinetic energy much greater than the thermal energy of the ambient neutrals. The validity of the technique to monitor neutral ambient temperature by measuring O(1D) 6300 A emission depends on the degree of thermalization of the O(1D) atoms. The object of this study is to calculate the velocity distribution of the O(1D) atoms and to examine the effect of nonthermal distribution on the nighttime thermospheric neutral temperature determined.

Absorption imaging of ultracold atoms on atom chips

DEFF Research Database (Denmark)

Smith, David A.; Aigner, Simon; Hofferberth, Sebastian

2011-01-01

Imaging ultracold atomic gases close to surfaces is an important tool for the detailed analysis of experiments carried out using atom chips. We describe the critical factors that need be considered, especially when the imaging beam is purposely reflected from the surface. In particular we present...... methods to measure the atom-surface distance, which is a prerequisite for magnetic field imaging and studies of atom surface-interactions....

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.

Nitrogen Atom Energy Distributions in a Hollow-cathode Planar Sputtering Magnetron

International Nuclear Information System (INIS)

Ruzic, D.N.; Goeckner, M.J.; Cohen, S.A.; Wang, Zhehui

1999-01-01

Energy distributions of N atoms in a hollow-cathode planar sputtering magnetron were obtained by use of optical emission spectroscopy. A characteristic line, N I 8216.3 , well-separated from molecular nitrogen emission bands, was identified. Jansson's nonlinear spectral deconvolution method, refined by minimization of χ w ampersand sup2; , was used to obtain the optimal deconvolved spectra. These showed nitrogen atom energies from 1 eV to beyond 500 eV. Based on comparisons with VFTRIM results, we propose that the energetic N atoms are generated from N 2 + ions after these ions are accelerated through the sheath and dissociatively reflect from the cathode

Interaction of antihydrogen with ordinary atoms and solid surfaces

Energy Technology Data Exchange (ETDEWEB)

Froelich, Piotr, E-mail: piotr.froelich@kvac.uu.se; Voronin, Alexei [P.N. Lebedev Physical Institute (Russian Federation)

2012-12-15

The characteristic features of cold atom-antiatom collisions and antiatom-surface interactions are discussed and illustrated by the results for hydrogen-antihydrogen scattering and for quantum reflection of ultracold antihydrogen from a metallic surface. We discuss in some detail the case of spin-exchange in ultracold H-bar - H collisions, exposing the interplay of Coulombic, strong and dispersive forces, and demonstrating the sensitivity of the spin-exchange cross sections to hypothetical violations of Charge-Parity-Time (CPT) symmetry.

True atomic-scale imaging of a spinel Li{sub 4}Ti{sub 5}O{sub 12}(111) surface in aqueous solution by frequency-modulation atomic force microscopy

Energy Technology Data Exchange (ETDEWEB)

Kitta, Mitsunori, E-mail: m-kitta@aist.go.jp; Kohyama, Masanori [Research Institute for Ubiquitous Energy Devices, National Institute of Advanced Industrial Science and Technology, 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577 (Japan); Onishi, Hiroshi [Department of Chemistry, Graduate School of Science, Kobe University 1-1 Rokkodai, Nada, Kobe 657-8501 (Japan)

2014-09-15

Spinel-type lithium titanium oxide (LTO; Li{sub 4}Ti{sub 5}O{sub 12}) is a negative electrode material for lithium-ion batteries. Revealing the atomic-scale surface structure of LTO in liquid is highly necessary to investigate its surface properties in practical environments. Here, we reveal an atomic-scale image of the LTO(111) surface in LiCl aqueous solution using frequency-modulation atomic force microscopy. Atomically flat terraces and single steps having heights of multiples of 0.5 nm were observed in the aqueous solution. Hexagonal bright spots separated by 0.6 nm were also observed on the flat terrace part, corresponding to the atomistic contrast observed in the ultrahigh vacuum condition, which suggests that the basic atomic structure of the LTO(111) surface is retained without dramatic reconstruction even in the aqueous solution.

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.)

Angular distribution and atomic effects in condensed phase photoelectron spectroscopy

International Nuclear Information System (INIS)

Davis, R.F.

1981-11-01

A general concept of condensed phase photoelectron spectroscopy is that angular distribution and atomic effects in the photoemission intensity are determined by different mechanisms, the former being determined largely by ordering phenomena such as crystal momentum conservation and photoelectron diffraction while the latter are manifested in the total (angle-integrated) cross section. In this work, the physics of the photoemission process is investigated in several very different experiments to elucidate the mechanisms of, and correlation between, atomic and angular distribution effects. Theoretical models are discussed and the connection betweeen the two effects is clearly established. The remainder of this thesis, which describes experiments utilizing both angle-resolved and angle-integrated photoemission in conjunction with synchrotron radiation in the energy range 6 eV less than or equal to h ν less than or equal to 360 eV and laboratory sources, is divided into three parts

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.

To the calculation technique and interpretation of atom radial distribution curves in ternary alloy systems

International Nuclear Information System (INIS)

Dutchak, Ya.I.; Frenchko, V.S.; Voznyak, O.M.

1975-01-01

Certain models of the structure of three-component melts are considered: the ''quasi-eutectic'' one, the model of statistical distribution of atoms and the ''polystructural'' model. The analytical expressions are given for the area under the first maximum of the curve describing the radial distribution of atoms for certain versions of the ''polystructural'' model. On the example of In-Ga-Ga and Bi-Cd-Sn eutectic melts the possibility of estimating the nature of atomic ordering in three-component melts through checking the models under consideration has been demonstrated

Energy spectrum of surface electrons over a {sup 3}He – {sup 4}He solution with a spatially non-uniform distribution of the light isotope

Energy Technology Data Exchange (ETDEWEB)

Bezsmolnyy, Ya.Yu.; Sokolova, E.S.; Sokolov, S.S. [B.Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine, 47 Prospekt Nauky, 61103 Kharkov (Ukraine); Studart, Nelson [Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Av. dos Estados, 5001, 09210-580 Santo André, São Paulo (Brazil); Departamento de Física, Universidade Federal de São Carlos, via Washington Luís, km 235, 13565-905 Säo Carlos, São Paulo (Brazil)

2017-02-15

The energy gap between the ground and first excited energy levels of surface electrons deposited over a dilute {sup 3}He - {sup 4}He solution is evaluated. Two spatial distributions of {sup 3}He atoms near the free surface solution are considered. One consists of a thin though macroscopic {sup 3}He film and in the other the {sup 3}He concentration varies continuously from the surface inside the liquid. The energy gap is calculated as a function of the parameters of the {sup 3}He spatial distribution for these distributions. It is shown that the energy gap dependence on the distribution parameters allows using measurements of intersubband transitions of the surface electrons to determine the {sup 3}He concentration distribution and, in principle, the nature of the spatial distribution of the light isotope near the surface of the solution.

Observation of core-level binding energy shifts between (100) surface and bulk atoms of epitaxial CuInSe2

International Nuclear Information System (INIS)

Nelson, A.J.; Berry, G.; Rockett, A.

1997-01-01

Core-level and valence band photoemission from semiconductors has been shown to exhibit binding energy differences between surface atoms and bulk atoms, thus allowing one to unambiguously distinguish between the two atomic positions. Quite clearly, surface atoms experience a potential different from the bulk due to the lower coordination number - a characteristic feature of any surface is the incomplete atomic coordination. Theoretical accounts of this phenomena are well documented in the literature for III-V and II-VI semiconductors. However, surface state energies corresponding to the equilibrium geometry of (100) and (111) surfaces of Cu-based ternary chalcopyrite semiconductors have not been calculated or experimental determined. These compounds are generating great interest for optoelectronic and photovoltaic applications, and are an isoelectronic analog of the II-VI binary compound semiconductors. Surface core-level binding energy shifts depend on the surface cohesive energies, and surface cohesive energies are related to surface structure. For ternary compound semiconductor surfaces, such as CuInSe 2 , one has the possibility of variations in surface stoichiometry. Applying standard thermodynamical calculations which consider the number of individual surface atoms and their respective chemical potentials should allow one to qualitatively determine the magnitude of surface core-level shifts and, consequently, surface state energies

Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study

Energy Technology Data Exchange (ETDEWEB)

Tachikawa, Hiroto, E-mail: hiroto@eng.hokudai.ac.jp

2017-02-28

Highlights: • The reaction pathway of the hydrogen addition to graphene surface was determined by the DFT method. • Binding energies of atomic hydrogen to graphene surface were determined. • Absorption spectrum of hydrogenated graphene was theoretically predicted. • Hyperfine coupling constant of hydrogenated graphene was theoretically predicted. - Abstract: Polycyclic aromatic hydrocarbons (PAHs) provide a 2-dimensional (2D) reaction surface in 3-dimensional (3D) interstellar space and have been utilized as a model of graphene surfaces. In the present study, the reaction of PAHs with atomic hydrogen was investigated by means of density functional theory (DFT) to systematically elucidate the binding nature of atomic hydrogen to graphene nanoflakes. PAHs with n = 4–37 were chosen, where n indicates the number of benzene rings. Activation energies of hydrogen addition to the graphene surface were calculated to be 5.2–7.0 kcal/mol at the CAM-B3LYP/6-311G(d,p) level, which is almost constant for all PAHs. The binding energies of hydrogen atom were slightly dependent on the size (n): 14.8–28.5 kcal/mol. The absorption spectra showed that a long tail is generated at the low-energy region after hydrogen addition to the graphene surface. The electronic states of hydrogenated graphenes were discussed on the basis of theoretical results.

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.

Incorporating Skew into RMS Surface Roughness Probability Distribution

Science.gov (United States)

Stahl, Mark T.; Stahl, H. Philip.

2013-01-01

The standard treatment of RMS surface roughness data is the application of a Gaussian probability distribution. This handling of surface roughness ignores the skew present in the surface and overestimates the most probable RMS of the surface, the mode. Using experimental data we confirm the Gaussian distribution overestimates the mode and application of an asymmetric distribution provides a better fit. Implementing the proposed asymmetric distribution into the optical manufacturing process would reduce the polishing time required to meet surface roughness specifications.

Surface coverage of Pt atoms on PtCo nanoparticles and catalytic kinetics for oxygen reduction

Energy Technology Data Exchange (ETDEWEB)

Jiang Rongzhong, E-mail: rongzhong.jiang@us.army.mi [Sensors and Electron Devices Directorate, U.S. Army Research Laboratory, 2800 Powder Mill Road, Adelphi, MD 20783-1197 (United States); Rong, Charles; Chu, Deryn [Sensors and Electron Devices Directorate, U.S. Army Research Laboratory, 2800 Powder Mill Road, Adelphi, MD 20783-1197 (United States)

2011-02-01

The surface coverage of Pt atoms on PtCo nanoparticles and its effect on catalytic kinetics for oxygen reduction were investigated. The PtCo nanoparticles with different surface coverage of Pt atoms were synthesized with various methods, including normal chemical method, microemulsion synthesis, and ultrasound-assisted microemulsion. A model of Pt atoms filling into a spherical nanoparticle was proposed to explain the relationship of surface metal atoms and nanoparticle size. The catalytic activity of the PtCo nano-particles is highly dependent on the synthetic methods, even if they have the same chemical composition. The PtCo nano-particles synthesized with ultrasound-assisted microemulsion showed the highest activity, which is attributed to an increase of active surface coverage of Pt atoms on the metal nanoparticles. The rate of oxygen reduction at 0.5 V (vs. SCE) catalyzed by the PtCo synthesized with ultrasound-assisted micro-emulsion was about four times higher than that of the PtCo synthesized with normal chemical method. As demonstrated with rotating-ring disk electrode measurement, the PtCo nano-particles can catalyze oxygen 4-electron reduction to water without intermediate H{sub 2}O{sub 2} detected.

Adsorption and migration of single metal atoms on the calcite (10.4) surface

International Nuclear Information System (INIS)

Pinto, H; Haapasilta, V; Lokhandwala, M; Foster, Adam S; Öberg, S

2017-01-01

Transition metal atoms are one of the key ingredients in the formation of functional 2D metal organic coordination networks. Additionally, the co-deposition of metal atoms can play an important role in anchoring the molecular structures to the surface at room temperature. To gain control of such processes requires the understanding of adsorption and diffusion properties of the different transition metals on the target surface. Here, we used density functional theory to investigate the adsorption of 3 d (Ti, Cr, Fe, Ni, Cu), 4 d (Zr, Nb, Mo, Pd, Ag) and 5 d (Hf, W, Ir, Pt, Au) transition metal adatoms on the insulating calcite (10.4) surface. We identified the most stable adsorption sites and calculated binding energies and corresponding ground state structures. We find that the preferential adsorption sites are the Ca–Ca bridge sites. Apart from the Cr, Mo, Cu, Ag and Au all the studied metals bind strongly to the calcite surface. The calculated migration barriers for the representative Ag and Fe atoms indicates that the metal adatoms are mobile on the calcite surface at room temperature. Bader analysis suggests that there is no significant charge transfer between the metal adatoms and the calcite surface. (paper)

Energy distributions of atoms sputtered from alkali halides by 540 eV electrons, Ch.1

International Nuclear Information System (INIS)

Overeijnder, H.; Szymonski, M.; Haring, A.; Vries, A.E. de

1978-01-01

The emission of halogen and alkali atoms, occurring under bombardment of alkali halides with electrons has been investigated. The electron energy was 540 eV and the temperature of the target was varied between room temperature and 400 0 C. The energy distribution of the emitted neutral particles was measured with a time of flight method. It was found that either diffusing interstitial halogen atoms or moving holes dominate the sputtering process above 200 0 C. Below 150 0 C alkali halides with lattice parameters s/d >= 0.33 show emission of non-thermal halogen atoms. s is the interionic space between two halogen ions in a direction and d is the diameter of a halogen atom. In general the energy distribution of the alkali and halogen atoms is thermal above 200 0 C, but not Maxwellian. (Auth.)

Atomic structure and composition of the yttria-stabilized zirconia (111) surface.

Science.gov (United States)

Vonk, Vedran; Khorshidi, Navid; Stierle, Andreas; Dosch, Helmut

2013-06-01

Anomalous and nonanomalous surface X-ray diffraction is used to investigate the atomic structure and composition of the yttria-stabilized zirconia (YSZ)(111) surface. By simulation it is shown that the method is sensitive to Y surface segregation, but that the data must contain high enough Fourier components in order to distinguish between different models describing Y/Zr disorder. Data were collected at room temperature after two different annealing procedures. First by applying oxidative conditions at 10 - 5  mbar O 2 and 700 K to the as-received samples, where we find that about 30% of the surface is covered by oxide islands, which are depleted in Y as compared with the bulk. After annealing in ultrahigh vacuum at 1270 K the island morphology of the surface remains unchanged but the islands and the first near surface layer get significantly enriched in Y. Furthermore, the observation of Zr and oxygen vacancies implies the formation of a porous surface region. Our findings have important implications for the use of YSZ as solid oxide fuel cell electrode material where yttrium atoms and zirconium vacancies can act as reactive centers, as well as for the use of YSZ as substrate material for thin film and nanoparticle growth where defects control the nucleation process.

Distribution of quantum information between an atom and two photons

International Nuclear Information System (INIS)

Weber, Bernhard

2008-01-01

The construction of networks consisting of optically interconnected processing units is a promising way to scale up quantum information processing systems. To store quantum information, single trapped atoms are among the most proven candidates. By placing them in high finesse optical resonators, a bidirectional information exchange between the atoms and photons becomes possible with, in principle, unit efficiency. Such an interface between stationary and ying qubits constitutes a possible node of a future quantum network. The results presented in this thesis demonstrate the prospects of a quantum interface consisting of a single atom trapped within the mode of a high-finesse optical cavity. In a two-step process, we distribute entanglement between the stored atom and two subsequently emitted single photons. The long atom trapping times achieved in the system together with the high photon collection efficiency of the cavity make the applied protocol in principle deterministic, allowing for the creation of an entangled state at the push of a button. Running the protocol on this quasi-stationary quantum interface, the internal state of the atom is entangled with the polarization state of a single emitted photon. The entanglement is generated by driving a vacuum-stimulated Raman adiabatic passage between states of the coupled atom-cavity system. In a second process, the atomic part of the entangled state is mapped onto a second emitted photon using a similar technique and resulting in a polarization-entangled two-photon state. To verify and characterize the photon-photon entanglement, we measured a violation of a Bell inequality and performed a full quantum state tomography. The results prove the prior atom-photon entanglement and demonstrate a quantum information transfer between the atom and the two emitted photons. This reflects the advantages of a high-finesse cavity as a quantum interface in future quantum networks. (orig.)

Distribution of quantum information between an atom and two photons

Energy Technology Data Exchange (ETDEWEB)

Weber, Bernhard

2008-11-03

The construction of networks consisting of optically interconnected processing units is a promising way to scale up quantum information processing systems. To store quantum information, single trapped atoms are among the most proven candidates. By placing them in high finesse optical resonators, a bidirectional information exchange between the atoms and photons becomes possible with, in principle, unit efficiency. Such an interface between stationary and ying qubits constitutes a possible node of a future quantum network. The results presented in this thesis demonstrate the prospects of a quantum interface consisting of a single atom trapped within the mode of a high-finesse optical cavity. In a two-step process, we distribute entanglement between the stored atom and two subsequently emitted single photons. The long atom trapping times achieved in the system together with the high photon collection efficiency of the cavity make the applied protocol in principle deterministic, allowing for the creation of an entangled state at the push of a button. Running the protocol on this quasi-stationary quantum interface, the internal state of the atom is entangled with the polarization state of a single emitted photon. The entanglement is generated by driving a vacuum-stimulated Raman adiabatic passage between states of the coupled atom-cavity system. In a second process, the atomic part of the entangled state is mapped onto a second emitted photon using a similar technique and resulting in a polarization-entangled two-photon state. To verify and characterize the photon-photon entanglement, we measured a violation of a Bell inequality and performed a full quantum state tomography. The results prove the prior atom-photon entanglement and demonstrate a quantum information transfer between the atom and the two emitted photons. This reflects the advantages of a high-finesse cavity as a quantum interface in future quantum networks. (orig.)

Surface Phenomena During Plasma-Assisted Atomic Layer Etching of SiO2.

Science.gov (United States)

Gasvoda, Ryan J; van de Steeg, Alex W; Bhowmick, Ranadeep; Hudson, Eric A; Agarwal, Sumit

2017-09-13

Surface phenomena during atomic layer etching (ALE) of SiO 2 were studied during sequential half-cycles of plasma-assisted fluorocarbon (CF x ) film deposition and Ar plasma activation of the CF x film using in situ surface infrared spectroscopy and ellipsometry. Infrared spectra of the surface after the CF x deposition half-cycle from a C 4 F 8 /Ar plasma show that an atomically thin mixing layer is formed between the deposited CF x layer and the underlying SiO 2 film. Etching during the Ar plasma cycle is activated by Ar + bombardment of the CF x layer, which results in the simultaneous removal of surface CF x and the underlying SiO 2 film. The interfacial mixing layer in ALE is atomically thin due to the low ion energy during CF x deposition, which combined with an ultrathin CF x layer ensures an etch rate of a few monolayers per cycle. In situ ellipsometry shows that for a ∼4 Å thick CF x film, ∼3-4 Å of SiO 2 was etched per cycle. However, during the Ar plasma half-cycle, etching proceeds beyond complete removal of the surface CF x layer as F-containing radicals are slowly released into the plasma from the reactor walls. Buildup of CF x on reactor walls leads to a gradual increase in the etch per cycle.

Defects in oxide surfaces studied by atomic force and scanning tunneling microscopy

Directory of Open Access Journals (Sweden)

Thomas König

2011-01-01

Full Text Available Surfaces of thin oxide films were investigated by means of a dual mode NC-AFM/STM. Apart from imaging the surface termination by NC-AFM with atomic resolution, point defects in magnesium oxide on Ag(001 and line defects in aluminum oxide on NiAl(110, respectively, were thoroughly studied. The contact potential was determined by Kelvin probe force microscopy (KPFM and the electronic structure by scanning tunneling spectroscopy (STS. On magnesium oxide, different color centers, i.e., F0, F+, F2+ and divacancies, have different effects on the contact potential. These differences enabled classification and unambiguous differentiation by KPFM. True atomic resolution shows the topography at line defects in aluminum oxide. At these domain boundaries, STS and KPFM verify F2+-like centers, which have been predicted by density functional theory calculations. Thus, by determining the contact potential and the electronic structure with a spatial resolution in the nanometer range, NC-AFM and STM can be successfully applied on thin oxide films beyond imaging the topography of the surface atoms.

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.)

Surface diffusion of carbon atom and carbon dimer on Si(0 0 1) surface

International Nuclear Information System (INIS)

Zhu, J.; Pan, Z.Y.; Wang, Y.X.; Wei, Q.; Zang, L.K.; Zhou, L.; Liu, T.J.; Jiang, X.M.

2007-01-01

Carbon (C) atom and carbon dimer (C2) are known to be the main projectiles in the deposition of diamond-like carbon (DLC) films. The adsorption and diffusion of the C adatom and addimer (C2) on the fully relaxed Si(0 0 1)-(2 x 1) surface was studied by a combination of the molecular dynamics (MD) and Monte Carlo (MC) simulation. The adsorption sites of the C and C2 on the surface and the potential barriers between these sites were first determined using the semi-empirical many-body Brenner and Tersoff potential. We then estimated their hopping rates and traced their pathways. It is found that the diffusion of both C and C2 is strongly anisotropic in nature. In addition, the C adatom can diffuse a long distance on the surface while the adsorbed C2 is more likely to be confined in a local region. Thus we can expect that smoother films will be formed on the Si(0 0 1) surface with single C atoms as projectile at moderate temperature, while with C2 the films will grow in two-dimensional islands. In addition, relatively higher kinetic energy of the projectile, say, a few tens of eV, is needed to grow DLC films of higher quality. This is consistent with experimental findings

The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. Part I. A single Cu atom on the polar surfaces of ZnO.

Science.gov (United States)

Schmitt, Ilka; Fink, Karin; Staemmler, Volker

2009-12-21

The method of local increments is used in connection with the supermolecule approach and an embedded cluster model to calculate the adsorption energy of single Cu atoms at different adsorption sites at the polar surfaces of ZnO. Hartree-Fock calculations for the full system, adsorbed atom and solid surface, and for the fragments are the first step in this approach. In the present study, restricted open-shell Hartree-Fock (ROHF) calculations are performed since the Cu atom possesses a singly-occupied 4s orbital. The occupied Hartree-Fock orbitals are then localized by means of the Foster-Boys localization procedure. The correlation energies are expanded into a series of many-body increments which are evaluated separately and independently. In this way, the very time-consuming treatment of large systems is replaced with a series of much faster calculations for small subunits. In the present application, these subunits consist of the orbitals localized at the different atoms. Three adsorption situations with rather different bonding characteristics have been studied: a Cu atom atop a threefold-coordinated O atom of an embedded Zn(4)O(4) cluster, a Cu atom in an O vacancy site at the O-terminated ZnO(000-1) surface, and a Cu atom in a Zn vacancy site at the Zn-terminated ZnO(0001) surface. The following properties are analyzed in detail: convergence of the many-body expansion, contributions of the different n-body increments to the adsorption energy, treatment of the singly-occupied orbital as "localized" or "delocalized". Big savings in computer time can be achieved by this approach, particularly if only the localized orbitals in the individual increment under consideration are described by a large correlation adapted basis set, while all other orbitals are treated by a medium-size Hartree-Fock-type basis set. In this way, the method of local increments is a powerful alternative to the widely used methods like DFT or RI-MP2.

Influences of H on the Adsorption of a Single Ag Atom on Si(111-7 × 7 Surface

Directory of Open Access Journals (Sweden)

Lin Xiu-Zhu

2009-01-01

Full Text Available Abstract The adsorption of a single Ag atom on both clear Si(111-7 × 7 and 19 hydrogen terminated Si(111-7 × 7 (hereafter referred as 19H-Si(111-7 × 7 surfaces has been investigated using first-principles calculations. The results indicated that the pre-adsorbed H on Si surface altered the surface electronic properties of Si and influenced the adsorption properties of Ag atom on the H terminated Si surface (e.g., adsorption site and bonding properties. Difference charge density data indicated that covalent bond is formed between adsorbed Ag and H atoms on 19H-Si(111-7 × 7 surface, which increases the adsorption energy of Ag atom on Si surface.

Molecular dynamics simulation of temperature effects on low energy near-surface cascades and surface damage in Cu

Science.gov (United States)

Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin

2017-06-01

The temperature effects on near-surface cascades and surface damage in Cu(0 0 1) surface under 500 eV argon ion bombardment were studied using molecular dynamics (MD) method. In present MD model, substrate system was fully relaxed for 1 ns and a read-restart scheme was introduced to save total computation time. The temperature dependence of damage production was calculated. The evolution of near-surface cascades and spatial distribution of adatoms at varying temperature were analyzed and compared. It was found that near-surface vacancies increased with temperature, which was mainly due to the fact that more atoms initially located in top two layers became adatoms with the decrease of surface binding energy. Moreover, with the increase of temperature, displacement cascades altered from channeling-like structure to branching structure, and the length of collision sequence decreased gradually, because a larger portion of energy of primary knock-on atom (PKA) was scattered out of focused chain. Furthermore, increasing temperature reduced the anisotropy of distribution of adatoms, which can be ascribed to that regular registry of surface lattice atoms was changed with the increase of thermal vibration amplitude of surface atoms.

Molecular dynamics simulation of temperature effects on low energy near-surface cascades and surface damage in Cu

Energy Technology Data Exchange (ETDEWEB)

Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin, E-mail: ganzhiyin@126.com

2017-06-15

The temperature effects on near-surface cascades and surface damage in Cu(0 0 1) surface under 500 eV argon ion bombardment were studied using molecular dynamics (MD) method. In present MD model, substrate system was fully relaxed for 1 ns and a read-restart scheme was introduced to save total computation time. The temperature dependence of damage production was calculated. The evolution of near-surface cascades and spatial distribution of adatoms at varying temperature were analyzed and compared. It was found that near-surface vacancies increased with temperature, which was mainly due to the fact that more atoms initially located in top two layers became adatoms with the decrease of surface binding energy. Moreover, with the increase of temperature, displacement cascades altered from channeling-like structure to branching structure, and the length of collision sequence decreased gradually, because a larger portion of energy of primary knock-on atom (PKA) was scattered out of focused chain. Furthermore, increasing temperature reduced the anisotropy of distribution of adatoms, which can be ascribed to that regular registry of surface lattice atoms was changed with the increase of thermal vibration amplitude of surface atoms.

Techniques for obtaining velocity distributions of atoms or ions from Doppler-broadened spectral line profiles

International Nuclear Information System (INIS)

Moran, T.G.

1986-12-01

Analysis of the doppler-broadened profiles of spectral lines radiated by atoms or ions in plasmas yields information about their velocity distributions. Researchers have analysed profiles of lines radiated by atoms in isotropic velocity distributions in several ways, one being the inversion of the integral equation which relates the velocity distribution to the line profile. This inversion formula was derived for a separate application and was given to within an arbitrary multiplicative constant. This paper presents a new derivation which obtains the inversion exactly, using a method which is easily generalized for determination of anisotropic velocity distribution functions. The technique to obtain an anisotropic velocity distribution function from line profiles measured at different angles is outlined

The kinetics of formation and transformation of silver atoms on solid surfaces subjected to ionizing irradiation

International Nuclear Information System (INIS)

Popovich, G.M.

1988-01-01

The paper discusses the results obtained in ESR-assisted studies of the kinetics of formation and transformation of silver atoms generated by γ-irradiation of silver-containing carriers. Three types of dependences have been established: (1) extreme; (2) saturation curves and (3) step-like. All the kinetic curves display, after a definite period of time, stable concentrations of adsorbed silver atoms per unit of the surface at a given temperature. Depending on the temperature of the experiment, the composition and nature of the carrier, the number of adsorbed silver ions, the irradiation dose and conditions of the experiment, a stable concentration of silver atoms at a given temperature may be equal to, higher or lower than the number of silver atoms measured immediately after γ-irradiation at a temperature of liquid nitrogen. A kinetic scheme is proposed to explain the obtained curves. The model suggests that the silver atoms adsorbed on the surface, as well as those formed after γ-irradiation, are bonded to the surface by various energies, which are related to heterogeneity of the carrier surface. (author)

Observation of modified radiative properties of cold atoms in vacuum near a dielectric surface

International Nuclear Information System (INIS)

Ivanov, V V; Cornelussen, R A; Heuvell, H B van Linden van den; Spreeuw, R J C

2004-01-01

We have observed a distance-dependent absorption linewidth of cold 87 Rb atoms close to a dielectric-vacuum interface. This is the first observation of modified radiative properties in vacuum near a dielectric surface. A cloud of cold atoms was created using a magneto-optical trap (MOT) and optical molasses cooling. Evanescent waves (EW) were used to observe the behaviour of the atoms near the surface. We observed an increase of the absorption linewidth by up to 25% with respect to the free-space value. Approximately half the broadening can be explained by cavity quantum electrodynamics (CQED) as an increase of the natural linewidth and inhomogeneous broadening. The remainder we attribute to local Stark shifts near the surface. By varying the characteristic EW length we have observed a distance dependence characteristic for CQED

Phonon-mediated decay of an atom in a surface-induced potential

International Nuclear Information System (INIS)

Kien, Fam Le; Hakuta, K.; Dutta Gupta, S.

2007-01-01

We study phonon-mediated transitions between translational levels of an atom in a surface-induced potential. We present a general master equation governing the dynamics of the translational states of the atom. In the framework of the Debye model, we derive compact expressions for the rates for both upward and downward transitions. Numerical calculations for the transition rates are performed for a deep silica-induced potential allowing for a large number of bound levels as well as free states of a cesium atom. The total absorption rate is shown to be determined mainly by the bound-to-bound transitions for deep bound levels and by bound-to-free transitions for shallow bound levels. Moreover, the phonon emission and absorption processes can be orders of magnitude larger for deep bound levels as compared to the shallow bound ones. We also study various types of transitions from free states. We show that, for thermal atomic cesium with a temperature in the range from 100 μK to 400 μK in the vicinity of a silica surface with a temperature of 300 K, the adsorption (free-to-bound decay) rate is about two times larger than the heating (free-to-free upward decay) rate, while the cooling (free-to-free downward decay) rate is negligible

Evaluation of the roughness of the surface of porcelain systems with the atomic force microscope

International Nuclear Information System (INIS)

Chavarria Rodriguez, Bernal

2013-01-01

The surface of a dental ceramic was evaluated and compared with an atomic force microscope after being treated with different systems of polishing. 14 identical ceramic Lava® Zirconia discs were used to test the different polishing systems. 3 polishing systems from different matrix houses were used to polish dental porcelain. The samples were evaluated quantitatively with an atomic force microscope in order to study the real effectiveness of each system, on the roughness average (Ra) and the maximum peak to valley roughness (Ry) of the ceramic surfaces. A considerable reduction of the surface roughness was obtained by applying different polishing systems on the surface of dental ceramics. Very reliable values of Ra and Ry were obtained by making measurements on the structure reproduced by the atomic force microscope. The advanced ceramics of zirconium oxide presented the best physical characteristics and low levels of surface roughness. A smoother surface was achieved with the application of polishing systems, thus demonstrating the reduction of the surface roughness of a dental ceramic [es

Evaluation of protein adsorption onto a polyurethane nanofiber surface having different segment distributions

Energy Technology Data Exchange (ETDEWEB)

Morita, Yuko; Koizumi, Gaku [Frontier Fiber Technology and Science, Graduate School of Engineering, University of Fukui (Japan); Sakamoto, Hiroaki, E-mail: hi-saka@u-fukui.ac.jp [Tenure-Track Program for Innovative Research, University of Fukui (Japan); Suye, Shin-ichiro [Frontier Fiber Technology and Science, Graduate School of Engineering, University of Fukui (Japan)

2017-02-01

Electrospinning is well known to be an effective method for fabricating polymeric nanofibers with a diameter of several hundred nanometers. Recently, the molecular-level orientation within nanofibers has attracted particular attention. Previously, we used atomic force microscopy to visualize the phase separation between soft and hard segments of a polyurethane (PU) nanofiber surface prepared by electrospinning. The unstretched PU nanofibers exhibited irregularly distributed hard segments, whereas hard segments of stretched nanofibers prepared with a high-speed collector exhibited periodic structures along the long-axis direction. PU was originally used to inhibit protein adsorption, but because the surface segment distribution was changed in the stretched nanofiber, here, we hypothesized that the protein adsorption property on the stretched nanofiber might be affected. We investigated protein adsorption onto PU nanofibers to elucidate the effects of segment distribution on the surface properties of PU nanofibers. The amount of adsorbed protein on stretched PU nanofibers was increased compared with that of unstretched nanofibers. These results indicate that the hard segment alignment on stretched PU nanofibers mediated protein adsorption. It is therefore expected that the amount of protein adsorption can be controlled by rotation of the collector. - Highlights: • The hard segments of stretched PU nanofibers exhibit periodic structures. • The adsorbed protein on stretched PU nanofibers was increased compared with PU film. • The hard segment alignment on stretched PU nanofibers mediated protein adsorption.

Rapid generation of protein aerosols and nanoparticles via surface acoustic wave atomization

International Nuclear Information System (INIS)

Alvarez, Mar; Friend, James; Yeo, Leslie Y

2008-01-01

We describe the fabrication of a surface acoustic wave (SAW) atomizer and show its ability to generate monodisperse aerosols and particles for drug delivery applications. In particular, we demonstrate the generation of insulin liquid aerosols for pulmonary delivery and solid protein nanoparticles for transdermal and gastrointestinal delivery routes using 20 MHz SAW devices. Insulin droplets around 3 μm were obtained, matching the optimum range for maximizing absorption in the alveolar region. A new approach is provided to explain these atomized droplet diameters by returning to fundamental physical analysis and considering viscous-capillary and inertial-capillary force balance rather than employing modifications to the Kelvin equation under the assumption of parametric forcing that has been extended to these frequencies in past investigations. In addition, we consider possible mechanisms by which the droplet ejections take place with the aid of high-speed flow visualization. Finally, we show that nanoscale protein particles (50-100 nm in diameter) were obtained through an evaporative process of the initial aerosol, the final size of which could be controlled merely by modifying the initial protein concentration. These results illustrate the feasibility of using SAW as a novel method for rapidly producing particles and droplets with a controlled and narrow size distribution.

A method for ion distribution function evaluation using escaping neutral atom kinetic energy samples

International Nuclear Information System (INIS)

Goncharov, P.R.; Ozaki, T.; Veshchev, E.A.; Sudo, S.

2008-01-01

A reliable method to evaluate the probability density function for escaping atom kinetic energies is required for the analysis of neutral particle diagnostic data used to study the fast ion distribution function in fusion plasmas. Digital processing of solid state detector signals is proposed in this paper as an improvement of the simple histogram approach. Probability density function for kinetic energies of neutral particles escaping from the plasma has been derived in a general form taking into account the plasma ion energy distribution, electron capture and loss rates, superposition along the diagnostic sight line and the magnetic surface geometry. A pseudorandom number generator has been realized that enables a sample of escaping neutral particle energies to be simulated for given plasma parameters and experimental conditions. Empirical probability density estimation code has been developed and tested to reconstruct the probability density function from simulated samples assuming. Maxwellian and classical slowing down plasma ion energy distribution shapes for different temperatures and different slowing down times. The application of the developed probability density estimation code to the analysis of experimental data obtained by the novel Angular-Resolved Multi-Sightline Neutral Particle Analyzer has been studied to obtain the suprathermal particle distributions. The optimum bandwidth parameter selection algorithm has also been realized. (author)

DNA adsorption and desorption on mica surface studied by atomic force microscopy

Energy Technology Data Exchange (ETDEWEB)

Sun Lanlan [State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Graduate school of the Chinese Academy of Sciences, Chinese Academy of Sciences, Renmin Street 5625, Changchun 130022 (China); Key Laboratory of Excited State Processes, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, 16 East Nan-Hu Road, Open Economic Zone, Changchun 130033 (China); Zhao Dongxu [Key Laboratory of Excited State Processes, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, 16 East Nan-Hu Road, Open Economic Zone, Changchun 130033 (China); Zhang Yue; Xu Fugang [State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Graduate school of the Chinese Academy of Sciences, Chinese Academy of Sciences, Renmin Street 5625, Changchun 130022 (China); Li Zhuang, E-mail: zli@ciac.jl.cn [State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Graduate school of the Chinese Academy of Sciences, Chinese Academy of Sciences, Renmin Street 5625, Changchun 130022 (China)

2011-05-15

The adsorption of DNA molecules on mica surface and the following desorption of DNA molecules at ethanol-mica interface were studied using atomic force microscopy. By changing DNA concentration, different morphologies on mica surface have been observed. A very uniform and orderly monolayer of DNA molecules was constructed on the mica surface with a DNA concentration of 30 ng/{mu}L. When the samples were immersed into ethanol for about 15 min, various desorption degree of DNA from mica (0-99%) was achieved. It was found that with the increase of DNA concentration, the desorption degree of DNA from the mica at ethanol-mica interface decreased. And when the uniform and orderly DNA monolayers were formed on the mica surface, almost no DNA molecule desorbed from the mica surface in this process. The results indicated that the uniform and orderly DNA monolayer is one of the most stable DNA structures formed on the mica surface. In addition, we have studied the structure change of DNA molecules after desorbed from the mica surface with atomic force microscopy, and found that the desorption might be ascribed to the ethanol-induced DNA condensation.

DNA adsorption and desorption on mica surface studied by atomic force microscopy

International Nuclear Information System (INIS)

Sun Lanlan; Zhao Dongxu; Zhang Yue; Xu Fugang; Li Zhuang

2011-01-01

The adsorption of DNA molecules on mica surface and the following desorption of DNA molecules at ethanol-mica interface were studied using atomic force microscopy. By changing DNA concentration, different morphologies on mica surface have been observed. A very uniform and orderly monolayer of DNA molecules was constructed on the mica surface with a DNA concentration of 30 ng/μL. When the samples were immersed into ethanol for about 15 min, various desorption degree of DNA from mica (0-99%) was achieved. It was found that with the increase of DNA concentration, the desorption degree of DNA from the mica at ethanol-mica interface decreased. And when the uniform and orderly DNA monolayers were formed on the mica surface, almost no DNA molecule desorbed from the mica surface in this process. The results indicated that the uniform and orderly DNA monolayer is one of the most stable DNA structures formed on the mica surface. In addition, we have studied the structure change of DNA molecules after desorbed from the mica surface with atomic force microscopy, and found that the desorption might be ascribed to the ethanol-induced DNA condensation.

Observation of core-level binding energy shifts between (100) surface and bulk atoms of epitaxial CuInSe{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Nelson, A.J. [Colorado School of Mines, Golden, CO (United States); Berry, G.; Rockett, A. [Univ. of Illinois, Urbana-Champaign, IL (United States)] [and others

1997-04-01

Core-level and valence band photoemission from semiconductors has been shown to exhibit binding energy differences between surface atoms and bulk atoms, thus allowing one to unambiguously distinguish between the two atomic positions. Quite clearly, surface atoms experience a potential different from the bulk due to the lower coordination number - a characteristic feature of any surface is the incomplete atomic coordination. Theoretical accounts of this phenomena are well documented in the literature for III-V and II-VI semiconductors. However, surface state energies corresponding to the equilibrium geometry of (100) and (111) surfaces of Cu-based ternary chalcopyrite semiconductors have not been calculated or experimental determined. These compounds are generating great interest for optoelectronic and photovoltaic applications, and are an isoelectronic analog of the II-VI binary compound semiconductors. Surface core-level binding energy shifts depend on the surface cohesive energies, and surface cohesive energies are related to surface structure. For ternary compound semiconductor surfaces, such as CuInSe{sub 2}, one has the possibility of variations in surface stoichiometry. Applying standard thermodynamical calculations which consider the number of individual surface atoms and their respective chemical potentials should allow one to qualitatively determine the magnitude of surface core-level shifts and, consequently, surface state energies.

Behavior of ro-vibrationally excited H2 molecules and H atoms in a plasma expansion

International Nuclear Information System (INIS)

Vankan, P.; Schram, D.C.; Engeln, R.

2005-01-01

The behavior in a supersonic plasma expansion of H atom and H2 molecules, both ground-state and ro-vibrationally excited, is studied using various laser spectroscopic techniques. The ground-state H2 molecules expand like a normal gas. The behavior of H atoms and H 2 rv molecules, on the other hand, is considerably influenced, and to some extend even determined, by their reactivity. The H atoms diffuse out of the expansion due to surface association at the walls of the vacuum vessel. Moreover, by reducing the surface area of the nozzle by a factor of two, the amount of H atoms leaving the source is increased by one order of magnitude, due to a decreased surface association of H atoms in the nozzle. The evolution of the ro-vibrational distributions along the expansion axis shows the relaxation of the molecular hydrogen from the high temperature in the up-stream region to the low ambient temperature in the down-stream region. Whereas the vibrational distribution resembles a Boltzmann distribution, the rotational distribution is a non-equilibrium one, in which the high rotational levels (J > 7) are much more populated than what is expected from the low rotational levels (J <5). We observed overpopulations of up to seven orders of magnitude. The production of the high rotational levels is very probably connected to the surface association in the nozzle

Quantitative size-dependent structure and strain determination of CdSe nanoparticles using atomic pair distribution function analysis

Energy Technology Data Exchange (ETDEWEB)

Masadeh, A S; Bozin, E S; Farrow, C L; Paglia, G; Juhas, P; Billinge, S J. L.; Karkamkar, A; Kanatzidis, M G [Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824-1116 (United States); Department of Chemistry, Michigan State University, East Lansing, Michigan 48824-1116 (United States)

2007-09-15

The size-dependent structure of CdSe nanoparticles, with diameters ranging from 2 to 4 nm, has been studied using the atomic pair distribution function (PDF) method. The core structure of the measured CdSe nanoparticles can be described in terms of the wurtzite atomic structure with extensive stacking faults. The density of faults in the nanoparticles is {approx}50%. The diameter of the core region was extracted directly from the PDF data and is in good agreement with the diameter obtained from standard characterization methods, suggesting that there is little surface amorphous region. A compressive strain was measured in the Cd-Se bond length that increases with decreasing particle size being 0.5% with respect to bulk CdSe for the 2 nm diameter particles. This study demonstrates the size-dependent quantitative structural information that can be obtained even from very small nanoparticles using the PDF approach.

Resonant coherent ionization in grazing ion/atom-surface collisions at high velocities

Energy Technology Data Exchange (ETDEWEB)

Garcia de Abajo, F J [Dept. de Ciencias de la Computacion e Inteligencia Artificial, Facultad de Informatica, Univ. del Pais Vasco, San Sebastian (Spain); Pitarke, J M [Materia Kondentsatuaren Fisika Saila, Zientzi Fakultatea, Euskal Herriko Univ., Bilbo (Spain)

1994-05-01

The resonant coherent interaction of a fast ion/atom with an oriented crystal surface under grazing incidence conditions is shown to contribute significantly to ionize the probe for high enough velocities and motion along a random direction. The dependence of this process on both the distance to the surface and the velocity of the projectile is studied in detail. We focus on the case of hydrogen moving with a velocity above 2 a.u. Comparison with other mechanisms of charge transfer, such as capture from inner shells of the target atoms, permits us to draw some conclusions about the charge state of the outgoing projectiles. (orig.)

Resonant coherent ionization in grazing ion/atom-surface collisions at high velocities

International Nuclear Information System (INIS)

Garcia de Abajo, F.J.; Pitarke, J.M.

1994-01-01

The resonant coherent interaction of a fast ion/atom with an oriented crystal surface under grazing incidence conditions is shown to contribute significantly to ionize the probe for high enough velocities and motion along a random direction. The dependence of this process on both the distance to the surface and the velocity of the projectile is studied in detail. We focus on the case of hydrogen moving with a velocity above 2 a.u. Comparison with other mechanisms of charge transfer, such as capture from inner shells of the target atoms, permits us to draw some conclusions about the charge state of the outgoing projectiles. (orig.)

Dynamical interaction of He atoms with metal surfaces: Charge transfer processes

International Nuclear Information System (INIS)

Flores, F.; Garcia Vidal, F.J.; Monreal, R.

1993-01-01

A self-consistent Kohn-Sham LCAO method is presented to calculate the charge transfer processes between a He * -atom and metal surfaces. Intra-atomic correlation effects are taken into account by considering independently each single He-orbital and by combining the different charge transfer processes into a set of dynamical rate equations for the different ion charge fractions. Our discussion reproduces qualitatively the experimental evidence and gives strong support to the method presented here. (author). 24 refs, 4 figs

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.

Phonon dispersion on Ag (100) surface: A modified analytic embedded atom method study

International Nuclear Information System (INIS)

Zhang Xiao-Jun; Chen Chang-Le

2016-01-01

Within the harmonic approximation, the analytic expression of the dynamical matrix is derived based on the modified analytic embedded atom method (MAEAM) and the dynamics theory of surface lattice. The surface phonon dispersions along three major symmetry directions, and XM-bar are calculated for the clean Ag (100) surface by using our derived formulas. We then discuss the polarization and localization of surface modes at points X-bar and M-bar by plotting the squared polarization vectors as a function of the layer index. The phonon frequencies of the surface modes calculated by MAEAM are compared with the available experimental and other theoretical data. It is found that the present results are generally in agreement with the referenced experimental or theoretical results, with a maximum deviation of 10.4%. The agreement shows that the modified analytic embedded atom method is a reasonable many-body potential model to quickly describe the surface lattice vibration. It also lays a significant foundation for studying the surface lattice vibration in other metals. (paper)

Atomization of magnesium, strontium, barium and lead nitrates on surface of graphite atomizers

International Nuclear Information System (INIS)

Nagdaev, V.K.; Pupyshev, A.A.

1982-01-01

Modelling of the processes on graphite surface using differential-thermal analysis and graphite core with identification of decomposition products of magnesium, strontium, barium and lead nitrates by X-ray analysis has shown that carbon promotes the formation of strontium, barium and lead carbonates. The obtained temperatures of strontium and barium carbonate decomposition to oxides agree satisfactorily with calculation ones. Magnesium nitrate does not react with carbon. Formation of strontium and barium carbonates results in considerable slowing down of the process of gaseous oxide dissociation. Lead carbonate is unstable and rapidly decomposes to oxide with subsequent reduction to free metal. Formation of magnesium, strontium and barium free atoms is connected with appearance of gaseous oxides in analytical zone. Oxide and free metal lead are present on graphite surface simultaneously

Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study

Science.gov (United States)

Tachikawa, Hiroto

2017-02-01

Polycyclic aromatic hydrocarbons (PAHs) provide a 2-dimensional (2D) reaction surface in 3-dimensional (3D) interstellar space and have been utilized as a model of graphene surfaces. In the present study, the reaction of PAHs with atomic hydrogen was investigated by means of density functional theory (DFT) to systematically elucidate the binding nature of atomic hydrogen to graphene nanoflakes. PAHs with n = 4-37 were chosen, where n indicates the number of benzene rings. Activation energies of hydrogen addition to the graphene surface were calculated to be 5.2-7.0 kcal/mol at the CAM-B3LYP/6-311G(d,p) level, which is almost constant for all PAHs. The binding energies of hydrogen atom were slightly dependent on the size (n): 14.8-28.5 kcal/mol. The absorption spectra showed that a long tail is generated at the low-energy region after hydrogen addition to the graphene surface. The electronic states of hydrogenated graphenes were discussed on the basis of theoretical results.

Momentum distributions of selected rare-gas atoms probed by intense femtosecond laser pulses

DEFF Research Database (Denmark)

Abu-Samha, Mahmoud; Madsen, Lars Bojer

2011-01-01

We provide a direct comparison between numerical and experimental (Rudenko et al 2004 J. Phys. B: At. Mol. Opt. Phys. 37 L407) photoelectron momentum distributions in strong-field ionization of selected rare-gas atoms (He, Ne and Ar), probed by femtosecond linearly polarized laser pulses. The cal......We provide a direct comparison between numerical and experimental (Rudenko et al 2004 J. Phys. B: At. Mol. Opt. Phys. 37 L407) photoelectron momentum distributions in strong-field ionization of selected rare-gas atoms (He, Ne and Ar), probed by femtosecond linearly polarized laser pulses....... The calculations are performed by solving the time-dependent Schrödinger equation within the single-active-electron approximation, and focal-volume effects are taken into account by appropriately averaging the results. The resulting momentum distributions are in quantitative agreement with the experimental...

Relative-velocity distributions for two effusive atomic beams in counterpropagating and crossed-beam geometries

DEFF Research Database (Denmark)

Pedersen, Jens Olaf Pepke

2012-01-01

Formulas are presented for calculating the relative velocity distributions in effusive, orthogonal crossed beams and in effusive, counterpropagating beams experiments, which are two important geometries for the study of collision processes between atoms. In addition formulas for the distributions...

Transient atomic behavior and surface kinetics of GaN

International Nuclear Information System (INIS)

Moseley, Michael; Billingsley, Daniel; Henderson, Walter; Trybus, Elaissa; Doolittle, W. Alan

2009-01-01

An in-depth model for the transient behavior of metal atoms adsorbed on the surface of GaN is developed. This model is developed by qualitatively analyzing transient reflection high energy electron diffraction (RHEED) signals, which were recorded for a variety of growth conditions of GaN grown by molecular-beam epitaxy (MBE) using metal-modulated epitaxy (MME). Details such as the initial desorption of a nitrogen adlayer and the formation of the Ga monolayer, bilayer, and droplets are monitored using RHEED and related to Ga flux and shutter cycles. The suggested model increases the understanding of the surface kinetics of GaN, provides an indirect method of monitoring the kinetic evolution of these surfaces, and introduces a novel method of in situ growth rate determination.

Transient atomic behavior and surface kinetics of GaN

Science.gov (United States)

Moseley, Michael; Billingsley, Daniel; Henderson, Walter; Trybus, Elaissa; Doolittle, W. Alan

2009-07-01

An in-depth model for the transient behavior of metal atoms adsorbed on the surface of GaN is developed. This model is developed by qualitatively analyzing transient reflection high energy electron diffraction (RHEED) signals, which were recorded for a variety of growth conditions of GaN grown by molecular-beam epitaxy (MBE) using metal-modulated epitaxy (MME). Details such as the initial desorption of a nitrogen adlayer and the formation of the Ga monolayer, bilayer, and droplets are monitored using RHEED and related to Ga flux and shutter cycles. The suggested model increases the understanding of the surface kinetics of GaN, provides an indirect method of monitoring the kinetic evolution of these surfaces, and introduces a novel method of in situ growth rate determination.

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.

Atomic scale study of the chemistry of oxygen, hydrogen and water at SiC surfaces

International Nuclear Information System (INIS)

Amy, Fabrice

2007-01-01

Understanding the achievable degree of homogeneity and the effect of surface structure on semiconductor surface chemistry is both academically challenging and of great practical interest to enable fabrication of future generations of devices. In that respect, silicon terminated SiC surfaces such as the cubic 3C-SiC(1 0 0) 3 x 2 and the hexagonal 6H-SiC(0 0 0 1) 3 x 3 are of special interest since they give a unique opportunity to investigate the role of surface morphology on oxygen or hydrogen incorporation into the surface. In contrast to silicon, the subsurface structure plays a major role in the reactivity, leading to unexpected consequences such as the initial oxidation starting several atomic planes below the top surface or the surface metallization by atomic hydrogen. (review article)

Contrasting the surface ocean distribution of bromoform and methyl iodide; implications for boundary layer physics, chemistry and climate

Energy Technology Data Exchange (ETDEWEB)

Palmer, C J, E-mail: carl.j.palmer@gmail.co [Department of Oceanography, University of Cape Town, 7701 (South Africa)

2010-08-15

Bromoform and methyl iodide are both methane-like hydrocarbons with a halogen atom replacing one or more of the hydrogen atoms. Both of these compounds occur naturally in the environment as a result of their production from seaweed and kelp. They are of interest to climate science as a result of their catalytic destruction of boundary layer ozone (a potent greenhouse gas) and, specifically for methyl iodide, the proposed role in the formation of new cloud condensation nuclei with implications for climate. In this paper, the currently available data on the distribution of bromoform and methyl iodide are analysed and contrasted to show that the concentrations of bromoform and methyl iodide do not correlate, that, in contrast to bromoform, the parameterization of sea surface methyl iodide concentrations demands only the sea surface temperature, and that the pelagic distribution of methyl iodide appears to follow the solar zenith angle. These three observations together suggest that, while the pelagic source of bromoform is mostly biogenic, the source of methyl iodide is photochemical. This has implications for the understanding of planetary boundary layer chemistry and potential organohalogen mediated feedbacks to climate.

Contrasting the surface ocean distribution of bromoform and methyl iodide; implications for boundary layer physics, chemistry and climate

International Nuclear Information System (INIS)

Palmer, C J

2010-01-01

Bromoform and methyl iodide are both methane-like hydrocarbons with a halogen atom replacing one or more of the hydrogen atoms. Both of these compounds occur naturally in the environment as a result of their production from seaweed and kelp. They are of interest to climate science as a result of their catalytic destruction of boundary layer ozone (a potent greenhouse gas) and, specifically for methyl iodide, the proposed role in the formation of new cloud condensation nuclei with implications for climate. In this paper, the currently available data on the distribution of bromoform and methyl iodide are analysed and contrasted to show that the concentrations of bromoform and methyl iodide do not correlate, that, in contrast to bromoform, the parameterization of sea surface methyl iodide concentrations demands only the sea surface temperature, and that the pelagic distribution of methyl iodide appears to follow the solar zenith angle. These three observations together suggest that, while the pelagic source of bromoform is mostly biogenic, the source of methyl iodide is photochemical. This has implications for the understanding of planetary boundary layer chemistry and potential organohalogen mediated feedbacks to climate.

Theoretical atomic-force-microscopy study of a stepped surface: Nonlocal effects in the probe

International Nuclear Information System (INIS)

Girard, C.

1991-01-01

The interaction force between a metallic tip and a nonplanar dielectric surface is derived from a nonlocal formalism. A general formulation is given for the case of a spherical tip of nanometer size and for surfaces of arbitrary shapes (stepped surfaces and single crystals adsorbed on a planar surface). The dispersion part of the attractive force is obtained from a nonlocal theory expressed in terms of generalized electric susceptibilities of the two constituents. Implications for atomic force microscopy in attractive modes are discussed. In this context, the present model indicates two different forms of corrugation: those due to the protuberance present on the tip leading to atomic corrugations; nanometer-sized corrugations detected in the attractive region by the spherical part of the tip

Distribution of Al atoms in the clathrate-I phase Ba8AlxSi46-x at x = 6.9.

Science.gov (United States)

Bobnar, Matej; Böhme, Bodo; Wedel, Michael; Burkhardt, Ulrich; Ormeci, Alim; Prots, Yurii; Drathen, Christina; Liang, Ying; Nguyen, Hong Duong; Baitinger, Michael; Grin, Yuri

2015-07-28

The clathrate-I phase Ba8AlxSi46-x has been structurally characterized at the composition x = 6.9 (space group Pm3[combining macron]n, no. 223, a = 10.4645(2) Å). A crystal structure model comprising the distribution of aluminium and silicon atoms in the clathrate framework was established: 5.7 Al atoms and 0.3 Si atoms occupy the crystallographic site 6c, while 1.2 Al atoms and 22.8 Si atoms occupy site 24k. The atomic distribution was established based on a combination of (27)Al and (29)Si NMR experiments, X-ray single-crystal diffraction and wavelength-dispersive X-ray spectroscopy.

Interaction of slow and highly charged ions with surfaces: formation of hollow atoms

Energy Technology Data Exchange (ETDEWEB)

Stolterfoht, N; Grether, M; Spieler, A; Niemann, D [Hahn-Meitner Institut, Berlin (Germany). Bereich Festkoerperphysik; Arnau, A

1997-03-01

The method of Auger spectroscopy was used to study the interaction of highly charged ions with Al and C surfaces. The formation of hollow Ne atoms in the first surface layers was evaluated by means of a Density Functional theory including non-linear screening effects. The time-dependent filling of the hollow atom was determined from a cascade model yielding information about the structure of the K-Auger spectra. Variation of total intensities of the L- and K-Auger peaks were interpreted by the cascade model in terms of attenuation effects on the electrons in the solid. (author)

Effects of atomic oxygen irradiation on the surface properties of phenolphthalein poly(ether sulfone)

International Nuclear Information System (INIS)

Pei Xianqiang; Li Yan; Wang Qihua; Sun Xiaojun

2009-01-01

To study the effects of low earth orbit environment on the surface properties of polymers, phenolphthalein poly(ether sulfone) (PES-C) blocks were irradiated by atomic oxygen in a ground-based simulation system. The surface properties of the pristine and irradiated blocks were studied by attenuated total-reflection FTIR (FTIR-ATR), X-ray photoelectron spectroscopy (XPS), scanning electron microscope (SEM). It was found that atomic oxygen irradiation induced the destruction of PES-C molecular chains, including the scission and oxidation of PES-C molecular chains, as evidenced by FTIR and XPS results. The scission of PES-C molecular chains decreased the relative concentration of C in the surface, while the oxidation increased the relative concentration of O in the surface. The changes in surface chemical structure and composition also changed the surface morphology of the block, which shifted from smooth structure before irradiation to 'carpet-like' structure after irradiation

Distribution of radiation lifetime and oscillator strengths in atomic and ion spectra

Energy Technology Data Exchange (ETDEWEB)

Shabanova, L.N.; Gruzdev, P.F.; Verolajnen, Ya.F. (Leningradskij Gosudarstvennyj Univ. (USSR). Nauchno-Issledovatel' skij Fizicheskij Inst.)

1984-04-01

Analysis of present experimental and theoretical data on determination of radiation life time and forces of oscillators for disclosing general regularities inherent in radiation constants inside the atom, homologous atoms inside subgroups of atoms and ions of isoelectronic subsequences is conducted. Another purpose is to chose most reliable values of constants and to obtain extrapolation formulae for their determination on the base of the corresponding statistical processing data and revealed regularities. A hydrogen atom, isoelectronic series NaI-Ni18, isoelectronic series Ne, He, ZnI, CdI are considered. Systematics of radiation life time depending on the basic quantum number is presented. The force of oscillators f is considered on the example of an atomic system with one valent electron outside the locked shell - Li, Na, K, Rb, Cs. Distribution of force density of the oscillator df/dE is considered, here continuous spectrum near the threshold of ionization is regarded simultaneously with discrete spectrum. An interpolation formula for the number f for high members of atom series (n>=10) of alkaline metals is presented. Values of coefficients included in this formula are tabulated.

Magnetic Dichroism of Potassium Atoms on the Surface of Helium Nanodroplets

International Nuclear Information System (INIS)

Nagl, Johann; Auboeck, Gerald; Callegari, Carlo; Ernst, Wolfgang E.

2007-01-01

The population ratio of Zeeman sublevels of atoms on the surface of superfluid helium droplets (T=0.37 K) has been measured. Laser induced fluorescence spectra of K atoms are measured in the presence of a moderately strong magnetic field (2.9 kG). The relative difference between the two states of circular polarization of the exciting laser is used to determine the electron spin polarization of the ensemble. Equal fluorescence levels indicate that the two spin sublevels of the ground-state K atom are equipopulated, within 1%. Thermalization to 0.37 K would give a population ratio of 0.35. We deduce that the rate of spin relaxation induced by the droplet must be 2 triplet dimer we find instead full thermalization of the spin

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.)

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...

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.

Formation and structural phase transition in Co atomic chains on a Cu(775) surface

Energy Technology Data Exchange (ETDEWEB)

Syromyatnikov, A. G.; Kabanov, N. S.; Saletsky, A. M.; Klavsyuk, A. L., E-mail: klavsyuk@physics.msu.ru [Moscow State University (Russian Federation)

2017-01-15

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.

Atomic force microscopy recognition of protein A on Staphylococcus aureus cell surfaces by labelling with IgG-Au conjugates.

Science.gov (United States)

Tatlybaeva, Elena B; Nikiyan, Hike N; Vasilchenko, Alexey S; Deryabin, Dmitri G

2013-01-01

The labelling of functional molecules on the surface of bacterial cells is one way to recognize the bacteria. In this work, we have developed a method for the selective labelling of protein A on the cell surfaces of Staphylococcus aureus by using nanosized immunogold conjugates as cell-surface markers for atomic force microscopy (AFM). The use of 30-nm size Au nanoparticles conjugated with immunoglobulin G (IgG) allowed the visualization, localization and distribution of protein A-IgG complexes on the surface of S. aureus. The selectivity of the labelling method was confirmed in mixtures of S. aureus with Bacillus licheniformis cells, which differed by size and shape and had no IgG receptors on the surface. A preferential binding of the IgG-Au conjugates to S. aureus was obtained. Thus, this novel approach allows the identification of protein A and other IgG receptor-bearing bacteria, which is useful for AFM indication of pathogenic microorganisms in poly-component associations.

Atomic force microscopy recognition of protein A on Staphylococcus aureus cell surfaces by labelling with IgG–Au conjugates

Directory of Open Access Journals (Sweden)

Elena B. Tatlybaeva

2013-11-01

Full Text Available The labelling of functional molecules on the surface of bacterial cells is one way to recognize the bacteria. In this work, we have developed a method for the selective labelling of protein A on the cell surfaces of Staphylococcus aureus by using nanosized immunogold conjugates as cell-surface markers for atomic force microscopy (AFM. The use of 30-nm size Au nanoparticles conjugated with immunoglobulin G (IgG allowed the visualization, localization and distribution of protein A–IgG complexes on the surface of S. aureus. The selectivity of the labelling method was confirmed in mixtures of S. aureus with Bacillus licheniformis cells, which differed by size and shape and had no IgG receptors on the surface. A preferential binding of the IgG–Au conjugates to S. aureus was obtained. Thus, this novel approach allows the identification of protein A and other IgG receptor-bearing bacteria, which is useful for AFM indication of pathogenic microorganisms in poly-component associations.

Atomic force microscopy recognition of protein A on Staphylococcus aureus cell surfaces by labelling with IgG–Au conjugates

Science.gov (United States)

Tatlybaeva, Elena B; Vasilchenko, Alexey S; Deryabin, Dmitri G

2013-01-01

Summary The labelling of functional molecules on the surface of bacterial cells is one way to recognize the bacteria. In this work, we have developed a method for the selective labelling of protein A on the cell surfaces of Staphylococcus aureus by using nanosized immunogold conjugates as cell-surface markers for atomic force microscopy (AFM). The use of 30-nm size Au nanoparticles conjugated with immunoglobulin G (IgG) allowed the visualization, localization and distribution of protein A–IgG complexes on the surface of S. aureus. The selectivity of the labelling method was confirmed in mixtures of S. aureus with Bacillus licheniformis cells, which differed by size and shape and had no IgG receptors on the surface. A preferential binding of the IgG–Au conjugates to S. aureus was obtained. Thus, this novel approach allows the identification of protein A and other IgG receptor-bearing bacteria, which is useful for AFM indication of pathogenic microorganisms in poly-component associations. PMID:24367742

Theory of phonon inelastic atom--surface scattering. I. Quantum mechanical treatment of collision dynamics

International Nuclear Information System (INIS)

Choi, B.H.; Poe, R.T.

1985-01-01

We present a systematic formulation of the atom--surface scattering dynamics which includes the vibrational states of the atoms in the solid (phonons). The properties of the total scattering wave function of the system, a representation of the interaction potential matrix, and the characteristics of the independent physical solutions are all derived from the translational invariance of the full Hamiltonian. The scattering equations in the integral forms as well as the related Green functions were also obtained. The configurational representations of the Green functions, in particular, are quite different from those of the conventional scattering theory where the collision partners are spatially localized. Various versions of the integral expression of scattering, transition, and reactance matrices were also obtained. They are useful for introducing approximation schemes. From the present formulation, some specific theoretical schemes which are more realistic compared to those that have been employed so far and at the same time capable of yielding effective ab initio computation are derived in the following paper. The time reversal invariance and the microscopic reversibility of the atom--surface scattering were discussed. The relations between the in and outgoing scattering wave functions which are satisfied in the atom--surface system and important in the transition matrix methods were presented. The phonon annihilation and creation, and the adsorption and desorption of the atom are related through the time reversal invariance, and thus the microscopic reversibility can be tested by the experiment

Study of the Adsorption of Atoms and Molecules on Silicon Surfaces: Crystallographics and Electronic Structure

International Nuclear Information System (INIS)

Bengio, Silvina

2003-01-01

This thesis work has been concerned with adsorption properties of silicon surfaces.The atomic and electronic structure of molecules and atoms adsorbed on Si has been investigated by means of photoemission experiments combined with synchrotron radiation.The quantitative atomic structure determination was held applying the photoelectron diffraction technique.This technique is sensible to the local structure of a reference atomic specie and has elemental and chemical-state specificity.This approach has been applied to three quite different systems with different degrees of complexity, Sb/Si(111) √3x √3R30 0 , H 2 O/Si(100)2x1 and NH 3 /Si(111)7x7.Our results show that Sb which forms a ( √3√3)R30 0 phase produces a bulklike-terminated Si(111)1x1 substrate free of stacking faults.Regarding the atomic structure of its interface, this study strongly favours the T4-site milkstool model over the H3 one.An important aspect regarding the H 2 O/Si(100)(2x1) system was establishing the limits of precision with which one can determine not only the location of the adsorbed hydroxyl (OH) species, but also the extent to which this adsorption modifes the asymmetric dimers of the clean surface to which it is bonded.On the Si(111)(7x7) surface the problem is particularly complex because there are several different potentially active sites for NH3 adsorption and fragmentation.The application of the PhD method, however, has shown that the majority of the N atoms are on so-called 'rest atom' sites when deposited at RT.This is consistent with the N in the NH2 chemical state.This investigation represents the first quantitative structural study of any molecular adsorbate on the complex Si(111)(7x7) surface.This atomic structures determination shows the PhD is a powerful tool for the atomic structure determination.The molecular systems interacting with the active sites of the substrate fragments producing a short-range order surface.This long-range disorder is produced by the

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)

SASP. Contributions to the 13. Symposium on atomic and surface physics and related topics

Energy Technology Data Exchange (ETDEWEB)

Scheier, P; Maerk, T [eds.

2002-07-01

The XIII symposium on Atomic and Surface Physics and related Topics (SASP) is devoted to cover the research of interactions between ions, electrons, photons, atoms, molecules and clusters and their interaction with surfaces. This year there was a special session dedicated to proton transfer reaction mass spectrometry covering its applications in different fields and a mini symposium on the radiation action on bio-molecules such as uracil. The contributions included in the proceeding correspond to invited lectures and poster sessions, consisting of short and extended abstracts as well as short articles. (nevyjel)

SASP. Contributions to the 13. Symposium on atomic and surface physics and related topics

International Nuclear Information System (INIS)

Scheier, P.; Maerk, T.

2002-01-01

The XIII symposium on Atomic and Surface Physics and related Topics (SASP) is devoted to cover the research of interactions between ions, electrons, photons, atoms, molecules and clusters and their interaction with surfaces. This year there was a special session dedicated to proton transfer reaction mass spectrometry covering its applications in different fields and a mini symposium on the radiation action on bio-molecules such as uracil. The contributions included in the proceeding correspond to invited lectures and poster sessions, consisting of short and extended abstracts as well as short articles. (nevyjel)

Deposition of O atomic layers on Si(100) substrates for epitaxial Si-O superlattices: investigation of the surface chemistry

Energy Technology Data Exchange (ETDEWEB)

Jayachandran, Suseendran, E-mail: suseendran.jayachandran@imec.be [KU Leuven, Department of Metallurgy and Materials, Castle Arenberg 44, B-3001 Leuven (Belgium); IMEC, Kapeldreef 75, 3001 Leuven (Belgium); Delabie, Annelies; Billen, Arne [KU Leuven, Department of Chemistry, Celestijnenlaan 200F, B-3001 Leuven (Belgium); IMEC, Kapeldreef 75, 3001 Leuven (Belgium); Dekkers, Harold; Douhard, Bastien; Conard, Thierry; Meersschaut, Johan; Caymax, Matty [IMEC, Kapeldreef 75, 3001 Leuven (Belgium); Vandervorst, Wilfried [KU Leuven, Department of Physics and Astronomy, Celestijnenlaan 200D, B-3001 Leuven (Belgium); IMEC, Kapeldreef 75, 3001 Leuven (Belgium); Heyns, Marc [KU Leuven, Department of Metallurgy and Materials, Castle Arenberg 44, B-3001 Leuven (Belgium); IMEC, Kapeldreef 75, 3001 Leuven (Belgium)

2015-01-01

Highlights: • Atomic layer is deposited by O{sub 3} chemisorption reaction on H-terminated Si(100). • O-content has critical impact on the epitaxial thickness of the above-deposited Si. • Oxygen atoms at dimer/back bond configurations enable epitaxial Si on O atomic layer. • Oxygen atoms at hydroxyl and more back bonds, disable epitaxial Si on O atomic layer. - Abstract: Epitaxial Si-O superlattices consist of alternating periods of crystalline Si layers and atomic layers of oxygen (O) with interesting electronic and optical properties. To understand the fundamentals of Si epitaxy on O atomic layers, we investigate the O surface species that can allow epitaxial Si chemical vapor deposition using silane. The surface reaction of ozone on H-terminated Si(100) is used for the O deposition. The oxygen content is controlled precisely at and near the atomic layer level and has a critical impact on the subsequent Si deposition. There exists only a small window of O-contents, i.e. 0.7–0.9 atomic layers, for which the epitaxial deposition of Si can be realized. At these low O-contents, the O atoms are incorporated in the Si-Si dimers or back bonds (-OSiH), with the surface Si atoms mainly in the 1+ oxidation state, as indicated by infrared spectroscopy. This surface enables epitaxial seeding of Si. For O-contents higher than one atomic layer, the additional O atoms are incorporated in the Si-Si back bonds as well as in the Si-H bonds, where hydroxyl groups (-Si-OH) are created. In this case, the Si deposition thereon becomes completely amorphous.

Atomic structures of Cd Te and Cd Se (110) surfaces

International Nuclear Information System (INIS)

Watari, K.; Ferraz, A.C.

1996-01-01

Results are reported based on the self-consistent density-functional theory, within the local-density approximation using ab-initio pseudopotentials of clean Cd Te and Cd Se (110) surfaces. We analyzed the trends for the equilibrium atomic structures, and the variations of the bond angles at the II-VI (110). The calculations are sensitive to the ionicity of the materials and the results are in agreement with the arguments which predict that the relaxed zinc-blend (110) surfaces should depend on ionicity. (author). 17 refs., 1 figs., 3 tabs

Improved density functional calculations for atoms, molecules and surfaces

International Nuclear Information System (INIS)

Fricke, B.; Anton, J.; Fritzsche, S.; Sarpe-Tudoran, C.

2005-01-01

The non-collinear and collinear descriptions within relativistic density functional theory is described. We present results of both non-collinear and collinear calculations for atoms, diatomic molecules, and some surface simulations. We find that the accuracy of our density functional calculations for the smaller systems is comparable to good quantum chemical calculations, and thus this method provides a sound basis for larger systems where no such comparison is possible. (author)

Study on Droplet Size and Velocity Distributions of a Pressure Swirl Atomizer Based on the Maximum Entropy Formalism

Directory of Open Access Journals (Sweden)

Kai Yan

2015-01-01

Full Text Available A predictive model for droplet size and velocity distributions of a pressure swirl atomizer has been proposed based on the maximum entropy formalism (MEF. The constraint conditions of the MEF model include the conservation laws of mass, momentum, and energy. The effects of liquid swirling strength, Weber number, gas-to-liquid axial velocity ratio and gas-to-liquid density ratio on the droplet size and velocity distributions of a pressure swirl atomizer are investigated. Results show that model based on maximum entropy formalism works well to predict droplet size and velocity distributions under different spray conditions. Liquid swirling strength, Weber number, gas-to-liquid axial velocity ratio and gas-to-liquid density ratio have different effects on droplet size and velocity distributions of a pressure swirl atomizer.

Formation of InN atomic-size wires by simple N adsorption on the In/Si(111)–(4 × 1) surface

International Nuclear Information System (INIS)

Guerrero-Sánchez, J.; Takeuchi, Noboru

2016-01-01

Highlights: • N atoms on the surface form bonds with two In atoms and one Si atom. • Surface formation energy calculations show two stable structures with formation of InN atomic-size wires. • Projected density of states shows a tendency to form In−N and Si−N bonds on the surface. • Charge density corroborates the covalent character of the In−N bonds. - Abstract: We have carried out first principles total energy calculations to study the formation of InN atomic-size wires on the In/Si(111)–(4 × 1) surface. In its most favorable adsorption site, a single N atom forms InN arrangements. The deposit of 0.25 monolayers (MLs) of N atoms, result in the breaking of one of the original In chains and the formation of an InN atomic size wire. Increasing the coverage up to 0.5 ML of N atoms results in the formation of two of those wires. Calculated surface formation energies show that for N-poor conditions the most stable configuration is the original In/Si(111)–(4 × 1) surface with no N atoms. Increasing the N content, and in a reduced range of chemical potential, the formation of an InN wire is energetically favorable. Instead, from intermediate to N-rich conditions, two InN atomic wires are more stable. Projected density of states calculations have shown a trend to form covalent bonds between the In−p and N−p orbitals in these stable models.

Wigner functions for nonclassical states of a collection of two-level atoms

Science.gov (United States)

Agarwal, G. S.; Dowling, Jonathan P.; Schleich, Wolfgang P.

1993-01-01

The general theory of atomic angular momentum states is used to derive the Wigner distribution function for atomic angular momentum number states, coherent states, and squeezed states. These Wigner functions W(theta,phi) are represented as a pseudo-probability distribution in spherical coordinates theta and phi on the surface of a sphere of radius the square root of j(j +1) where j is the total angular momentum.

A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surface

Energy Technology Data Exchange (ETDEWEB)

Erikat, I. A., E-mail: ihsanas@yahoo.com [Department of Physics, Jerash University, Jerash-26150 (Jordan); Hamad, B. A. [Department of Physics, The University of Jordan, Amman-11942 (Jordan)

2013-11-07

We employ density functional theory to examine the adsorption and absorption of carbon atom as well as the dissociation of carbon monoxide on Ir(100) surface. We find that carbon atoms bind strongly with Ir(100) surface and prefer the high coordination hollow site for all coverages. In the case of 0.75 ML coverage of carbon, we obtain a bridging metal structure due to the balance between Ir–C and Ir–Ir interactions. In the subsurface region, the carbon atom prefers the octahedral site of Ir(100) surface. We find large diffusion barrier for carbon atom into Ir(100) surface (2.70 eV) due to the strong bonding between carbon atom and Ir(100) surface, whereas we find a very small segregation barrier (0.22 eV) from subsurface to the surface. The minimum energy path and energy barrier for the dissociation of CO on Ir(100) surface are obtained by using climbing image nudge elastic band. The energy barrier of CO dissociation on Ir(100) surface is found to be 3.01 eV, which is appreciably larger than the association energy (1.61 eV) of this molecule.

A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surface

Science.gov (United States)

Erikat, I. A.; Hamad, B. A.

2013-11-01

We employ density functional theory to examine the adsorption and absorption of carbon atom as well as the dissociation of carbon monoxide on Ir(100) surface. We find that carbon atoms bind strongly with Ir(100) surface and prefer the high coordination hollow site for all coverages. In the case of 0.75 ML coverage of carbon, we obtain a bridging metal structure due to the balance between Ir-C and Ir-Ir interactions. In the subsurface region, the carbon atom prefers the octahedral site of Ir(100) surface. We find large diffusion barrier for carbon atom into Ir(100) surface (2.70 eV) due to the strong bonding between carbon atom and Ir(100) surface, whereas we find a very small segregation barrier (0.22 eV) from subsurface to the surface. The minimum energy path and energy barrier for the dissociation of CO on Ir(100) surface are obtained by using climbing image nudge elastic band. The energy barrier of CO dissociation on Ir(100) surface is found to be 3.01 eV, which is appreciably larger than the association energy (1.61 eV) of this molecule.

A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surface

International Nuclear Information System (INIS)

Erikat, I. A.; Hamad, B. A.

2013-01-01

We employ density functional theory to examine the adsorption and absorption of carbon atom as well as the dissociation of carbon monoxide on Ir(100) surface. We find that carbon atoms bind strongly with Ir(100) surface and prefer the high coordination hollow site for all coverages. In the case of 0.75 ML coverage of carbon, we obtain a bridging metal structure due to the balance between Ir–C and Ir–Ir interactions. In the subsurface region, the carbon atom prefers the octahedral site of Ir(100) surface. We find large diffusion barrier for carbon atom into Ir(100) surface (2.70 eV) due to the strong bonding between carbon atom and Ir(100) surface, whereas we find a very small segregation barrier (0.22 eV) from subsurface to the surface. The minimum energy path and energy barrier for the dissociation of CO on Ir(100) surface are obtained by using climbing image nudge elastic band. The energy barrier of CO dissociation on Ir(100) surface is found to be 3.01 eV, which is appreciably larger than the association energy (1.61 eV) of this molecule

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.

Atomic-Scale Observations of (010) LiFePO4 Surfaces Before and After Chemical Delithiation.

Science.gov (United States)

Kobayashi, Shunsuke; Fisher, Craig A J; Kato, Takeharu; Ukyo, Yoshio; Hirayama, Tsukasa; Ikuhara, Yuichi

2016-09-14

The ability to view directly the surface structures of battery materials with atomic resolution promises to dramatically improve our understanding of lithium (de)intercalation and related processes. Here we report the use of state-of-the-art scanning transmission electron microscopy techniques to probe the (010) surface of commercially important material LiFePO4 and compare the results with theoretical models. The surface structure is noticeably different depending on whether Li ions are present in the topmost surface layer or not. Li ions are also found to migrate back to surface regions from within the crystal relatively quickly after partial delithiation, demonstrating the facile nature of Li transport in the [010] direction. The results are consistent with phase transformation models involving metastable phase formation and relaxation, providing atomic-level insights into these fundamental processes.

Atomic interactions at the (100) diamond surface and the impact of surface and interface changes on the electronic transport properties

Science.gov (United States)

Deferme, Wim

Centuries and centuries already, diamond is a material that speaks to ones imagination. Till the 18th century it was only mined in India, after it was also found in Brazil and South-Africa. But along the fascinating properties of diamond, it is also a very interesting material for industry. After the discovery at the end of the 18th century that diamond consists of carbon, it took until the 50's of the previous century before research groups from Russia, Japan and the USA were able to reproduce the growth process of diamond. In 1989 it was discovered that the surface of intrinsic, insulation diamond can be made conductive by hydrogenating the surface. It was clear that not only hydrogen at the surface but also the so called "adsorbates" were responsible for this conductivity. It was still not completely clear what was the influence of other species (like oxygen) on the mechanism of surface conductivity and therefore in this thesis the influence of oxygen on the electronic transport properties of atomically flat diamond are researched. Besides the growth of atomically flat diamond with the use of CVD (chemical vapour deposition) en the study of the grown surfaces with characterising techniques such as AFM (atomic force microscopy) and STM (scanning tunnelling microscopy), the study of the surface treatment with plasma techniques is the main topic of this thesis. The influence of oxygen on the surface conductivity is studied and with the ToF (Time-of-Flight) technique the transport properties of the freestanding diamond are examined. With a short laserflash, electrons and holes are created at the diamond/aluminium interface and due to an electric field (up to 500V) the charge carriers are translated to the back contact. In this way the influence of the surface and the changes at the aluminum contacts is studied leading to very interesting results.

Atomic Scale Structure-Chemistry Relationships at Oxide Catalyst Surfaces and Interfaces

Science.gov (United States)

McBriarty, Martin E.

Oxide catalysts are integral to chemical production, fuel refining, and the removal of environmental pollutants. However, the atomic-scale phenomena which lead to the useful reactive properties of catalyst materials are not sufficiently understood. In this work, the tools of surface and interface science and electronic structure theory are applied to investigate the structure and chemical properties of catalytically active particles and ultrathin films supported on oxide single crystals. These studies focus on structure-property relationships in vanadium oxide, tungsten oxide, and mixed V-W oxides on the surfaces of alpha-Al2O3 and alpha-Fe2O 3 (0001)-oriented single crystal substrates, two materials with nearly identical crystal structures but drastically different chemical properties. In situ synchrotron X-ray standing wave (XSW) measurements are sensitive to changes in the atomic-scale geometry of single crystal model catalyst surfaces through chemical reaction cycles, while X-ray photoelectron spectroscopy (XPS) reveals corresponding chemical changes. Experimental results agree with theoretical calculations of surface structures, allowing for detailed electronic structure investigations and predictions of surface chemical phenomena. The surface configurations and oxidation states of V and W are found to depend on the coverage of each, and reversible structural shifts accompany chemical state changes through reduction-oxidation cycles. Substrate-dependent effects suggest how the choice of oxide support material may affect catalytic behavior. Additionally, the structure and chemistry of W deposited on alpha-Fe 2O3 nanopowders is studied using X-ray absorption fine structure (XAFS) measurements in an attempt to bridge single crystal surface studies with real catalysts. These investigations of catalytically active material surfaces can inform the rational design of new catalysts for more efficient and sustainable chemistry.

On equilibrium charge distribution above dielectric surface

Directory of Open Access Journals (Sweden)

Yu.V. Slyusarenko

2009-01-01

Full Text Available The problem of the equilibrium state of the charged many-particle system above dielectric surface is formulated. We consider the case of the presence of the external attractive pressing field and the case of its absence. The equilibrium distributions of charges and the electric field, which is generated by these charges in the system in the case of ideally plane dielectric surface, are obtained. The solution of electrostatic equations of the system under consideration in case of small spatial heterogeneities caused by the dielectric surface, is also obtained. These spatial inhomogeneities can be caused both by the inhomogeneities of the surface and by the inhomogeneous charge distribution upon it. In particular, the case of the "wavy" spatially periodic surface is considered taking into account the possible presence of the surface charges.

Density Functional Theory and Atomic Force Microscopy Study of Oleate Functioned on Siderite Surface

Directory of Open Access Journals (Sweden)

Lixia Li

2018-01-01

Full Text Available Efficiently discovering the interaction of the collector oleate and siderite is of great significance for understanding the inherent function of siderite weakening hematite reverse flotation. For this purpose, investigation of the adsorption behavior of oleate on siderite surface was performed by density functional theory (DFT calculations associating with atomic force microscopy (AFM imaging. The siderite crystal geometry was computationally optimized via convergence tests. Calculated results of the interaction energy and the Mulliken population verified that the collector oleate adsorbed on siderite surface and the covalent bond was established as a result of electrons transferring from O1 atoms (in oleate molecule to Fe1 atoms (in siderite lattice. Therefore, valence-electrons’ configurations of Fe1 and O1 changed into 3d6.514s0.37 and 2s1.832p4.73 from 3d6.214s0.31 and 2s1.83p4.88 correspondingly. Siderite surfaces with or without oleate functioned were examined with the aid of AFM imaging in PeakForce Tapping mode, and the functioned siderite surface was found to be covered by vesicular membrane matters with the average roughness of 16.4 nm assuring the oleate adsorption. These results contributed to comprehending the interaction of oleate and siderite.

Path-integral theory of the scattering of 4He atoms at the surface of liquid 4He

International Nuclear Information System (INIS)

Swanson, D.R.; Edwards, D.O.

1988-01-01

The path-integral theory of the scattering of a 4 He atom near the free surface of liquid 4 He, which was originally formulated by Echenique and Pendry, has been recalculated with use of a physically realistic static potential and atom-ripplon interaction outside the liquid. The static potential and atom-ripplon interaction are based on the variational calculation of Edwards and Fatouros. An important assumption in the path-integral theory is the ''impulse approximation'': that the motion of the scattered atom is very fast compared with the motion of the surface due to ripplons. This is found to be true only for ripplons with wave vectors smaller than q/sub m/∼0.2 A/sup -1/. If ripplons above q/sub m/ made an important contribution to the scattering of the atom there would be a substantial dependence of the elastic reflection coefficient on the angle of incidence of the atom. Since this is not observed experimentally, it is argued that ripplons above q/sub m/ give a negligible effect and should be excluded from the calculation. With this modification the theory gives a good fit to the experimental reflection coefficient as a function of the momentum and angle of incidence of the atom. The new version of the theory indicates that there is a substantial probability that an atom may reach the surface of the liquid without exciting any ripplons. The theory is not valid when the atom enters the liquid but analysis of the experiments shows that, once inside the liquid, the atom has a negligible chance of being scattered out again

Method for atmospheric pressure reactive atom plasma processing for surface modification

Science.gov (United States)

Carr, Jeffrey W [Livermore, CA

2009-09-22

Reactive atom plasma processing can be used to shape, polish, planarize and clean the surfaces of difficult materials with minimal subsurface damage. The apparatus and methods use a plasma torch, such as a conventional ICP torch. The workpiece and plasma torch are moved with respect to each other, whether by translating and/or rotating the workpiece, the plasma, or both. The plasma discharge from the torch can be used to shape, planarize, polish, and/or clean the surface of the workpiece, as well as to thin the workpiece. The processing may cause minimal or no damage to the workpiece underneath the surface, and may involve removing material from the surface of the workpiece.

International bulletin on atomic and molecular data for fusion

International Nuclear Information System (INIS)

Stephens, J.A.; Bannister, M.E.; Fuhr, J.

1999-12-01

The International Bulletin on Atomic and Molecular Data for Fusion is prepared by the Atomic and Molecular Data Unit of the International Atomic Energy Agency. It is distributed free of charge by the IAEA to assist in the development of fusion research and technology. In part 1, the Atomic and Molecular Data Information System (AMDIS) is presented. In Part 2, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Finally, the Author Index (part 4) refers to the bibliographic references contained in part 3

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).

Effects of surface relief on the high-dose sputtering of amorphous silicon and graphite by Ar ions

International Nuclear Information System (INIS)

Shulga, V.I.

2014-01-01

The effects of ion-induced surface relief on high-dose sputtering of amorphous silicon and graphite targets have been studied using binary-collision computer simulation. The relief was modeled as a wavelike surface along two mutually perpendicular surface axes (a 3D hillock-and-valley relief). Most simulations were carried out for normally-incident 30-keV Ar ions. It was shown that the surface relief can both increase and decrease the sputtering yield compared to that for a flat surface. The results of simulations suggest that stabilization of the surface relief is possible even in the absence of any smoothing processes such as surface diffusion of atoms. Effects of a surface relief on the experimentally measurable angular and energy distributions of sputtered atoms are also considered. The fitting parameters of these distributions are shown to be non-monotonic functions of the relief aspect ratio. The angular distribution of atoms sputtered from a relief surface is modulated to a great extent by the shape of the relief. For a rough surface, azimuthal isotropy of the angular distribution of sputtered atoms was found, but at high bombarding energies only

Atom-by-atom assembly

International Nuclear Information System (INIS)

Hla, Saw Wai

2014-01-01

Atomic manipulation using a scanning tunneling microscope (STM) tip enables the construction of quantum structures on an atom-by-atom basis, as well as the investigation of the electronic and dynamical properties of individual atoms on a one-atom-at-a-time basis. An STM is not only an instrument that is used to ‘see’ individual atoms by means of imaging, but is also a tool that is used to ‘touch’ and ‘take’ the atoms, or to ‘hear’ their movements. Therefore, the STM can be considered as the ‘eyes’, ‘hands’ and ‘ears’ of the scientists, connecting our macroscopic world to the exciting atomic world. In this article, various STM atom manipulation schemes and their example applications are described. The future directions of atomic level assembly on surfaces using scanning probe tips are also discussed. (review article)

Transfer matrix treatment of atomic chemisorption on transition metal surface

International Nuclear Information System (INIS)

Mariz, A.M.; Koiller, B.

1980-05-01

The atomic adsorption of hydrogen on paramagnetic nickel 100 surface is studied, using the Green's function formalism and the transfer matrix technique, which allows the treatment of the geometry of the system in a simple manner. Electronic correlation at the adatom orbital in a self consistent Hartree-Fock approach is incorporated. The adsorption energy, local density of states and charge transfer between the solid and the adatom are calculated for different crystal structures (sc and fcc) and adatom positions at the surface. The results are discussed in comparison with other theories and with available experimental data, with satisfactory agreement. (Author) [pt

Exploring a potential energy surface by machine learning for characterizing atomic transport

Science.gov (United States)

Kanamori, Kenta; Toyoura, Kazuaki; Honda, Junya; Hattori, Kazuki; Seko, Atsuto; Karasuyama, Masayuki; Shitara, Kazuki; Shiga, Motoki; Kuwabara, Akihide; Takeuchi, Ichiro

2018-03-01

We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on the preferential selection of dominant points for atomic transport. The proposed method generates numerous random samples of the entire potential energy surface (PES) from a probabilistic Gaussian process model of the PES, which enables defining the likelihood of the dominant points. The robustness and efficiency of the method are demonstrated on a dozen model cases for proton diffusion in oxides, in comparison with a conventional nudge elastic band method.

Evaluation of Steadiness and Drop Size Distribution in Sprays Generated by Different Twin-Fluid Atomizers

Directory of Open Access Journals (Sweden)

Zaremba Matouš

2015-01-01

Full Text Available Twin-fluid atomizers underwent a significant development during the last few decades. They are common in many industrial applications such as fuel spraying, melt atomization and food processing. This paper is focused on the evaluation of four different twin-fluid atomizers. The aim is to compare the quality of sprays generated by various atomizers with similar dimensions and in the same operating regimes. A phase- Doppler anemometry (PDA and particle image velocimetry (PIV were used to measure spray characteristics such as velocity and size of the droplets. Measured data were used to compare droplet size distribution and to evaluate steadiness of the spray. Visualisations were made to support measured data and to clarify the principles of primary atomization and its influence on the spray.

Evaluation of Steadiness and Drop Size Distribution in Sprays Generated by Different Twin-Fluid Atomizers

Science.gov (United States)

Zaremba, Matouš; Mlkvik, Marek; Malý, Milan; Jedelský, Jan; Jícha, Miroslav

2015-05-01

Twin-fluid atomizers underwent a significant development during the last few decades. They are common in many industrial applications such as fuel spraying, melt atomization and food processing. This paper is focused on the evaluation of four different twin-fluid atomizers. The aim is to compare the quality of sprays generated by various atomizers with similar dimensions and in the same operating regimes. A phase- Doppler anemometry (PDA) and particle image velocimetry (PIV) were used to measure spray characteristics such as velocity and size of the droplets. Measured data were used to compare droplet size distribution and to evaluate steadiness of the spray. Visualisations were made to support measured data and to clarify the principles of primary atomization and its influence on the spray.

Atomic force microscopy characterization of the surface wettability of natural fibres

International Nuclear Information System (INIS)

Pietak, Alexis; Korte, Sandra; Tan, Emelyn; Downard, Alison; Staiger, Mark P.

2007-01-01

Natural fibres represent a readily available source of ecologically friendly and inexpensive reinforcement in composites with degradable thermoplastics, however chemical treatments of fibres are required to prepare feasible composites. It is desirable to characterize the surface wettability of fibres after chemical treatment as the polarity of cellulose-based fibres influences compatibility with a polymer matrix. Assessment of the surface wettability of natural fibres using conventional methods presents a challenge as the surfaces are morphologically and chemically heterogeneous, rough, and can be strongly wicking. In this work it is shown that under atmospheric conditions the adhesion force between an atomic force microscopy (AFM) tip and the fibre surface can estimate the water contact angle and surface wettability of the fibre. AFM adhesion force measurements are suitable for the more difficult surfaces of natural fibres and in addition allow for correlations between microstructural features and surface wettability characteristics

Quantum theory of atom-surface scattering: exact solutions and evaluation of approximations

International Nuclear Information System (INIS)

Chiroli, C.; Levi, A.C.

1976-01-01

In a recent article a hard corrugated surface was proposed as a simple model for atom-surface scattering. The problem was not solved exactly, however, but several alternative approximations were considered. Since these three similar, but inequivalent, approximations were proposed, the problem arose to evaluate these approximations in order to choose between them. In the present letter some exact calculations are presented which make this choice rationally possible. (Auth.)

Visualization and automatic detection of defect distribution in GaN atomic structure from sampling Moiré phase.

Science.gov (United States)

Wang, Qinghua; Ri, Shien; Tsuda, Hiroshi; Kodera, Masako; Suguro, Kyoichi; Miyashita, Naoto

2017-09-19

Quantitative detection of defects in atomic structures is of great significance to evaluating product quality and exploring quality improvement process. In this study, a Fourier transform filtered sampling Moire technique was proposed to visualize and detect defects in atomic arrays in a large field of view. Defect distributions, defect numbers and defect densities could be visually and quantitatively determined from a single atomic structure image at low cost. The effectiveness of the proposed technique was verified from numerical simulations. As an application, the dislocation distributions in a GaN/AlGaN atomic structure in two directions were magnified and displayed in Moire phase maps, and defect locations and densities were detected automatically. The proposed technique is able to provide valuable references to material scientists and engineers by checking the effect of various treatments for defect reduction. © 2017 IOP Publishing Ltd.

Adsorption of atomic oxygen (N2O) on a clean Ge(001) surface

NARCIS (Netherlands)

Zandvliet, Henricus J.W.; Keim, Enrico G.; van Silfhout, Arend

1990-01-01

We present the results of a study concerning the interaction of atomic oxygen (as released by decomposition of N2O ) with the clean Ge(001)2×1 surface at 300 K. Ellipsometry in the photon energy range of 1.5–4 eV, surface conductance measurements and Auger electron spectroscopy(AES) have been used

Inhomogeneous distribution of manganese atoms in ferromagnetic ZnSnAs{sub 2}:Mn thin films on InP revealed by three-dimensional atom probe investigation

Energy Technology Data Exchange (ETDEWEB)

Uchitomi, Naotaka, E-mail: uchitomi@nagaokaut.ac.jp; Inoue, Hiroaki; Kato, Takahiro; Toyota, Hideyuki [Nagaoka University of Technology, 1603-1 Kamitomioka-cho, Nagaoka 940-2188 (Japan); Uchida, Hiroshi [Toshiba Nanoanalysis Corporation, 8 Shinsugita-cho, Isogo-ku, Yokohama 235-8522 (Japan)

2015-05-07

Atomic-scale Mn distributions in ferromagnetic ZnSnAs{sub 2}:Mn thin films grown on InP substrates have been studied by applying three-dimensional atom probe (3DAP) microscopy. It is found that Mn atoms in cross-sectional 3DAP maps show the presence of inhomogeneities in Mn distribution, which is characteristic patterns of a spinoidal decomposition phase with slightly high and low concentration regions. The high Mn concentration regions are expected to be coherently clustered MnAs in the zinc-blende structure, resulting in the formation of Mn-As random connecting patterns. The origin of room-temperature ferromagnetism in ZnSnAs{sub 2}:Mn on InP can be well explained by the formation of atomic-scale magnetic clustering by spinoidal decomposition without breaking the continuity of the zinc-blende structure, which has been suggested by previous theoretical works. The lattice-matching between magnetic epi-layers and substrates should be one of the most important factors to avoid the formation of secondary hexagonal MnAs phase precipitates in preparing ferromagnetic semiconductor thin films.

Surface features on Sahara soil dust particles made visible by atomic force microscope (AFM phase images

Directory of Open Access Journals (Sweden)

M. O. Andreae

2008-10-01

Full Text Available We show that atomic force microscopy (AFM phase images can reveal surface features of soil dust particles, which are not evident using other microscopic methods. The non-contact AFM method is able to resolve topographical structures in the nanometer range as well as to uncover repulsive atomic forces and attractive van der Waals' forces, and thus gives insight to surface properties. Though the method does not allow quantitative assignment in terms of chemical compound description, it clearly shows deposits of distinguishable material on the surface. We apply this technique to dust aerosol particles from the Sahara collected over the Atlantic Ocean and describe micro-features on the surfaces of such particles.

Nature of the concentration thresholds of europium atom yield from the oxidized tungsten surface under electron stimulated desorption

CERN Document Server

Davydov, S Y

2002-01-01

The nature of the electron-stimulated desorption (ESD) of the europium atoms by the E sub e irradiating electrons energies, equal to 50 and 80 eV, as well as peculiarities of the Eu atoms yield dependence on their concentration on the oxidized tungsten surface are discussed. It is shown, that the ESD originates by the electron transition from the interval 5p- or 5s shell of the tungsten surface atom onto the oxygen external unfilled 2p-level

Adsorption of H atoms on cubic Er2O3 (0 0 1) surface: A DFT study

International Nuclear Information System (INIS)

Mao, Wei; Chikada, Takumi; Shimura, Kenichiro; Suzuki, Akihiro; Yamaguchi, Kenji; Terai, Takayuki

2013-01-01

First-principles plane wave calculations based on spin-polarized density functional theory (DFT) and generalized gradient approximation (GGA) have been used to study the adsorption of H atoms on cubic Er 2 O 3 (0 0 1) surface. We identify stable adsorption positions and find that H preferentially adsorbs on top of fourfold-hollow sites and transfers electrons to the surface, resulting in the formations of covalent bonds to the nearest neighboring four oxygen atoms. In the most energetically favorable adsorption sites, It was found that H bonds with O atoms at the cubic Er 2 O 3 (0 0 1) surface with an adsorption energy of −295.68 kJ mol −1 at coverage 1/8 ML, and the adsorption energy is inclined to decrease with the increase of H coverage (>1/4 ML). In addition, our calculations indicate that the dissociative H atom configurations have adsorption energies that are at least 152.64 kJ mol −1 greater than the H 2 molecule configurations on the surface. These results discussed in the context of erbium oxide slabs are employed to rationalize some processes regarding to the hydrogen isotope permeation behavior of tritium permeation barrier

Energy distributions of neutral species ejected from well-characterized surfaces measured by means of multiphoton resonance ionization spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Ishikawa, D.; Ishigami, R.; Dhole, S.D.; Morita, K. E-mail: k-morita@mail.nucl.nagoya-u.ac.jp

2000-04-01

The energy distributions of neutral atoms ejected from the polycrystalline Cu target, the Si(1 1 1)-7x7 surface, and the Si(1 1 1)-''5 x 5''-Cu surface by 5 keV Ar{sup +} ion bombardment have been measured with very high efficiency by means of the multi-photon resonance ionization spectroscopy, in order to obtain the surface binding energies. The energy distributions for Cu from polycrystalline Cu target, Si from the Si(1 1 1)-7x7 surface, and Cu from the Si(1 1 1)-''5 x 5''-Cu surface have been found to have a peak at energies of around 3.0, 5.0 and 1.5 eV, and the function shapes of high energy tails to be proportional to E{sup -1.9}, E{sup -1.2} and E{sup -1.3}, respectively. Based on the linear collision cascade theory, the surface binding energies are determined to be 5.7, 6.0 and 2.0 eV, and the power factor m in the power law approximation to the Thomas-Fermi potential are determined to be 0.1, 0.4 and 0.3 for Cu from the Cu polycrystalline, Si from the Si(1 1 1)-7x7 surface, and Cu from the Si(1 1 1)-''5 x 5''-Cu surface, respectively. In conclusion, the results indicate that the energy distributions of ejected particles are well characterized by the linear collision cascade theory developed by Sigmund.

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

Tailoring of materials by atomic oxygen from ECR plasma source

International Nuclear Information System (INIS)

Naddaf, Munzer; Bhoraskar, S.V.

2002-01-01

Full text: An intense source of oxygen finds important applications in many areas of science, technology and industry. It has been successfully used for surface activation and cleaning in the electronic, chemical and automotive industries. Atomic oxygen and interaction with materials have also a significant importance in space science and technology. This paper describes the detailed studies related to the surface modification and processing of different materials, which include metals and polymers by atomic oxygen produced in microwave assisted electron cyclotron resonance plasma. The energy distribution of ions was measured as a function of plasma parameters and density measurements were supplemented by catalytic probe using nickel and oxidation of silver surface

Mass-velocity and size-velocity distributions of ejecta cloud from shock-loaded tin surface using atomistic simulations

Energy Technology Data Exchange (ETDEWEB)

Durand, O.; Soulard, L. [CEA, DAM, DIF, F-91297 Arpajon (France)

2015-04-28

The mass (volume and areal densities) versus velocity as well as the size versus velocity distributions of a shock-induced cloud of particles are investigated using large scale molecular dynamics simulations. A generic three-dimensional tin crystal with a sinusoidal free surface roughness (single wavelength) is set in contact with vacuum and shock-loaded so that it melts directly on shock. At the reflection of the shock wave onto the perturbations of the free surface, two-dimensional sheets/jets of liquid metal are ejected. The simulations show that the distributions may be described by an analytical model based on the propagation of a fragmentation zone, from the tip of the sheets to the free surface, in which the kinetic energy of the atoms decreases as this zone comes closer to the free surface on late times. As this kinetic energy drives (i) the (self-similar) expansion of the zone once it has broken away from the sheet and (ii) the average size of the particles which result from fragmentation in the zone, the ejected mass and the average size of the particles progressively increase in the cloud as fragmentation occurs closer to the free surface. Though relative to nanometric scales, our model may help in the analysis of experimental profiles.

Simulating atomic-scale phenomena on surfaces of unconventional superconductors

Energy Technology Data Exchange (ETDEWEB)

Kreisel, Andreas; Andersen, Brian [Niels Bohr Institute (Denmark); Choubey, Peayush; Hirschfeld, Peter [Univ. of Florida (United States); Berlijn, Tom [CNMS and CSMD, Oak Ridge National Laboratory (United States)

2016-07-01

Interest in atomic scale effects in superconductors has increased because of two general developments: First, the discovery of new materials as the cuprate superconductors, heavy fermion and Fe-based superconductors where the coherence length of the cooper pairs is as small to be comparable to the lattice constant, rendering small scale effects important. Second, the experimental ability to image sub-atomic features using scanning-tunneling microscopy which allows to unravel numerous physical properties of the homogeneous system such as the quasi particle excitation spectra or various types of competing order as well as properties of local disorder. On the theoretical side, the available methods are based on lattice models restricting the spatial resolution of such calculations. In the present project we combine lattice calculations using the Bogoliubov-de Gennes equations describing the superconductor with wave function information containing sub-atomic resolution obtained from ab initio approaches. This allows us to calculate phenomena on surfaces of superconductors as directly measured in scanning tunneling experiments and therefore opens the possibility to identify underlying properties of these materials and explain observed features of disorder. It will be shown how this method applies to the cuprate material Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8} and a Fe based superconductor.

Analysis and Calibration of in situ scanning tunnelling microscopy Images with atomic Resolution Influenced by Surface Drift Phenomena

DEFF Research Database (Denmark)

Andersen, Jens Enevold Thaulov; Møller, Per

1994-01-01

The influence of surface drift velocities on in situ scanning tunnelling microscopy (STM) experiments with atomic resolution is analysed experimentally and mathematically. Constant drift velocities much smaller than the speed of scanning can in many in situ STM experiments with atomic resolution ...... as well as the vectors of the non-distorted surface lattice can be determined. The calibration of distances can thus be carried out also when the image is influenced by drift. Results with gold surfaces and graphite surfaces are analysed and discussed....

Coherent anti-Stokes Raman scattering (CARS) detection or hot atom reaction product internal energy distributions

International Nuclear Information System (INIS)

Quick, C.R. Jr.; Moore, D.S.

1983-01-01

Coherent anti-Stokes Raman spectroscopy (CARS) is being utilized to investigate the rovibrational energy distributions produced by reactive and nonreactive collisions of translationally hot atoms with simple molecules. Translationally hot H atoms are produced by ArF laser photolysis of HBr. Using CARS we have monitored, in a state-specific and time-resolved manner, rotational excitation of HBr (v = 0), vibrational excitation of HBr and H 2 , rovibrational excitation of H 2 produced by the reaction H + HBr → H 2 + Br, and Br atom production by photolysis of HBr

Surface features on Sahara soil dust particles made visible by atomic force microscope (AFM) phase images

OpenAIRE

G. Helas; M. O. Andreae

2008-01-01

We show that atomic force microscopy (AFM) phase images can reveal surface features of soil dust particles, which are not evident using other microscopic methods. The non-contact AFM method is able to resolve topographical structures in the nanometer range as well as to uncover repulsive atomic forces and attractive van der Waals' forces, and thus gives insight to surface properties. Though the method does not allow quantitative assignment in terms of chemical compound description, it clearly...

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.

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

) 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...

Quantitative measurements of ground state atomic oxygen in atmospheric pressure surface micro-discharge array

Science.gov (United States)

Li, D.; Kong, M. G.; Britun, N.; Snyders, R.; Leys, C.; Nikiforov, A.

2017-06-01

The generation of atomic oxygen in an array of surface micro-discharge, working in atmospheric pressure He/O2 or Ar/O2 mixtures, is investigated. The absolute atomic oxygen density and its temporal and spatial dynamics are studied by means of two-photon absorption laser-induced fluorescence. A high density of atomic oxygen is detected in the He/O2 mixture with up to 10% O2 content in the feed gas, whereas the atomic oxygen concentration in the Ar/O2 mixture stays below the detection limit of 1013 cm-3. The measured O density near the electrode under the optimal conditions in He/1.75% O2 gas is 4.26  ×  1015 cm-3. The existence of the ground state O (2p 4 3 P) species has been proven in the discharge at a distance up to 12 mm away from the electrodes. Dissociative reactions of the singlet O2 with O3 and deep vacuum ultraviolet radiation, including the radiation of excimer \\text{He}2\\ast , are proposed to be responsible for O (2p 4 3 P) production in the far afterglow. A capability of the surface micro-discharge array delivering atomic oxygen to long distances over a large area is considered very interesting for various biomedical applications.

He atom surface spectroscopy: Surface lattice dynamics of insulators, metals and metal overlayers

International Nuclear Information System (INIS)

1990-01-01

During the first three years of this grant (1985--1988) the effort was devoted to the construction of a state-of-the-art He atom scattering (HAS) instrument which would be capable of determining the structure and dynamics of metallic, semiconductor or insulator crystal surfaces. The second three year grant period (1988--1991) has been dedicated to measurements. The construction of the instrument went better than proposed; it was within budget, finished in the proposed time and of better sensitivity and resolution than originally planned. The same success has been carried over to the measurement phase where the concentration has been on studies of insulator surfaces, as discussed in this paper. The experiments of the past three years have focused primarily on the alkali halides with a more recent shift to metal oxide crystal surfaces. Both elastic and inelastic scattering experiments were carried out on LiF, NaI, NaCl, RbCl, KBr, RbBr, RbI, CsF, CsI and with some preliminary work on NiO and MgO

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

Atom-optics knife-edge: Measuring sub-nanokelvin momentum distributions

Science.gov (United States)

Ramos, Ramon; Spierings, David; Steinberg, Aephraim

2017-04-01

Temperatures below 1 nanokelvin have been achieved in the recent years, enabling new classes of experiments which benefit from the resulting long coherence times. This achievement comes hand in hand with the challenge of measuring such low temperatures. By employing the equivalent of a knife-edge measurement for matter-waves, we have been able to characterize ultra-low momentum widths. We measured a momentum width corresponding to an effective temperature of 900 +/- 200 pK, only limited by our cooling performance. We show that this technique compares favourably with more traditional methods, which would require expansion times of 100's of ms or frequency stability of 10's of Hz. Finally, we show that the effective knife-edge, created by a potential barrier, begins to become ''blunt'' due to tunneling for thin barriers, and we obtain quantitative agreement with a theoretical model. This method is a useful tool for atomic interferometry and other areas in ultracold atoms where a robust and precise technique for characterizing the momentum distribution is required.

Quantitative characterization of the atomic-scale structure of oxyhydroxides in rusts formed on steel surfaces

International Nuclear Information System (INIS)

Saito, M.; Suzuki, S.; Kimura, M.; Suzuki, T.; Kihira, H.; Waseda, Y.

2005-01-01

Quantitative X-ray structural analysis coupled with anomalous X-ray scattering has been used for characterizing the atomic-scale structure of rust formed on steel surfaces. Samples were prepared from rust layers formed on the surfaces of two commercial steels. X-ray scattered intensity profiles of the two samples showed that the rusts consisted mainly of two types of ferric oxyhydroxide, α-FeOOH and γ-FeOOH. The amounts of these rust components and the realistic atomic arrangements in the components were estimated by fitting both the ordinary and the environmental interference functions with a model structure calculated using the reverse Monte Carlo simulation technique. The two rust components were found to be the network structure formed by FeO 6 octahedral units, the network structure itself deviating from the ideal case. The present results also suggest that the structural analysis method using anomalous X-ray scattering and the reverse Monte Carlo technique is very successful in determining the atomic-scale structure of rusts formed on the steel surfaces

Diffractive scattering of H atoms from the (001) surface of LiF at 78 K

International Nuclear Information System (INIS)

Caracciolo, G.; Iannotta, S.; Scoles, G.; Valbusa, U.

1980-01-01

We have built an apparatus for the measurement of high resolution diffractive scattering of hydrogen atoms from crystal surfaces. The apparatus comprises a hydrogen atom beam source, a hexapolar magnetic field velocity selector, a variable temperature UHV crystal manipulator, and a rotatable bolometer detector. The diffraction pattern of a beam of hydrogen atoms scattered by a (001) LiF surface at 78 K has been obtained for different angles of incidence and different orientations of the crystal. The Debye--Waller factor has been measured leading to a surface Debye temperature theta/sub S/=550 +- 38 K. The corrugated-hard-wall-with-a-well model of Garibaldi et al. [Surf. Sci. 48, 649 (1975)] has been used for the interpretation of the intensities of the diffracted peaks. By means of a best fit procedure we obtain a main ''corrugation'' parameter xi 0 =0.095 A. By comparison of the data with the theory of Cabrera et al. [Surf. Sci. 19, 70 (1967] at the first order, the strength parameters of a periodic Morse potential have been determined

Effect of particle size and distribution of the sizing agent on the carbon fibers surface and interfacial shear strength (IFSS) of its composites

International Nuclear Information System (INIS)

Zhang, R.L.; Liu, Y.; Huang, Y.D.; Liu, L.

2013-01-01

Effect of particle size and distribution of the sizing agent on the performance of carbon fiber and carbon fiber composites has been investigated. Atomic force microscopy (AFM) and scanning electron microscopy (SEM) were used to characterize carbon fiber surface topographies. At the same time, the single fiber strength and Weibull distribution were also studied in order to investigate the effect of coatings on the fibers. The interfacial shear strength and hygrothermal aging of the carbon fiber/epoxy resin composites were also measured. The results indicated that the particle size and distribution is important for improving the surface of carbon fibers and its composites performance. Different particle size and distribution of sizing agent has different contribution to the wetting performance of carbon fibers. The fibers sized with P-2 had higher value of IFSS and better hygrothermal aging resistant properties.

Atomic Structure of a Spinel-like Transition Al₂O₃ (100) Surface

DEFF Research Database (Denmark)

Jensen, Thomas Nørregaard; Meinander, Kristoffer; Helveg, Stig

2014-01-01

We study a crystalline epitaxial alumina thin film with the characteristics of a spinel-type transition Al2O3(100) surface by using atom-resolved noncontact atomic force microscopy and density functional theory. It is shown that the films are terminated by an Al-O layer rich in Al vacancies......, exhibiting a strong preference for surface hydroxyl group formation in two configurations. The transition alumina films are crystalline and perfectly stable in ambient atmospheres, a quality which is expected to open the door to new fundamental studies of the surfaces of transition aluminas....

Distribution and kinematics of atomic and molecular gas inside the solar circle

NARCIS (Netherlands)

Marasco, A.; Fraternali, F.; van der Hulst, J. M.; Oosterloo, T.

2017-01-01

The detailed distribution and kinematics of the atomic and the CO-bright molecular hydrogen in the disc of the Milky Way inside the solar circle are derived under the assumptions of axisymmetry and pure circular motions. We divide the Galactic disc into a series of rings, and assume that the gas in

Surface modification of thermoplastic poly(vinyl alcohol)/saponite nanocomposites via surface-initiated atom transfer radical polymerization enhanced by air dielectric discharges barrier plasma treatment

International Nuclear Information System (INIS)

Zhen Weijun; Lu Canhui

2012-01-01

To improve the water resistance of thermoplastic poly(vinyl alcohol)/saponite nanocomposites (TPVA), a simple two-step method was developed for the covalent immobilization of atom transfer radical polymerization (ATRP) initiators on the TPVA surfaces enhanced by air dielectric barrier discharges (DBD) plasma treatment, and hydrophobic poly(methyl methacrylate) (PMMA) brushes were then grafted onto the surface of TPVA via surface-initiated atom transfer radical polymerization (SI-ATRP). The chemical composition, morphology and hydrophobicity of the modified TPVA surfaces were characterized by X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM), respectively. The water resistance of the surface-functionalized PMMA was evaluated by the contact angle and water adsorption method. It was shown that air DBD plasma treatment activated the TPVA surface and accelerated the immobilization of ATRP initiator on the TPVA surface. Compared with TPVA control, TPVA modified by SI-ATRP can be grafted well-defined and covalently tethered network PMMA brushes onto the surface and the hydrophobicity of TPVA were significantly enhanced.

Surface investigations using monolayer-resolvable high-resolution Rutherford backscattering spectroscopy

International Nuclear Information System (INIS)

Kimura, Kenji; Ohtsuka, Hisashi; Ohshima, Kazuomi; Mannami, Michi-hiko

1994-01-01

Energy spectra of scattered 0.5 MeV He ions from a clean (001) surface of SnTe are measured with a 90 sector magnetic spectrometer (ΔE/E ∼ 0.1%). The ions scattered from successive atomic layers can be resolved in the energy spectra. Inelastic energy losses and charge state distributions of 0.5 MeV He ions scattered from the topmost atomic layer of the SnTe(001) are measured. A position-dependent stopping power at the surface is proposed from the observed energy losses. The observed charge state distribution shows the importance of the charge-exchange processes with valence electrons in the tail of the electron distribution at the surface. (orig.)

Atomistic modeling determination of placeholder binding energy of Ti, C, and N atoms on a-Fe (100) surfaces

International Nuclear Information System (INIS)

Wei, X J; Liu, Y P; Han, S P

2015-01-01

A Fe(100) surface containing Ti, C, and N was constructed and optimized to study the placeholder binding energy of the Ti, C, and N surface atoms; this was achieved by searching the transition state with the LST (linear synchronous transit) method of the CASTEP (Cambridge Serial Total Energy Package) module. Also, the authors analyzed electron structures to determine how Ti, C, and N atoms strengthen the Fe(100) surface. The results show that when Ti, C, or N atoms take placeholder alone, or simultaneously at the Fe(100) surface, the structure stability is at its best. When including Ti, C, and N as solid solutions on the Fe(100) surface, orbital electrons of Fe3d, Ti3d, C2p, and N2p hybridize near the Fermi level; the number of electronic bonding peaks increase and bonding capacity enhances. Also, a large amount of covalent bonds formed. Covalent bonds and metallic bond coexisted. (paper)

Application of atomic force microscopy to the study of natural and model soil particles.

Science.gov (United States)

Cheng, S; Bryant, R; Doerr, S H; Rhodri Williams, P; Wright, C J

2008-09-01

The structure and surface chemistry of soil particles has extensive impact on many bulk scale properties and processes of soil systems and consequently the environments that they support. There are a number of physiochemical mechanisms that operate at the nanoscale which affect the soil's capability to maintain native vegetation and crops; this includes soil hydrophobicity and the soil's capacity to hold water and nutrients. The present study used atomic force microscopy in a novel approach to provide unique insight into the nanoscale properties of natural soil particles that control the physiochemical interaction of material within the soil column. There have been few atomic force microscopy studies of soil, perhaps a reflection of the heterogeneous nature of the system. The present study adopted an imaging and force measurement research strategy that accounted for the heterogeneity and used model systems to aid interpretation. The surface roughness of natural soil particles increased with depth in the soil column a consequence of the attachment of organic material within the crevices of the soil particles. The roughness root mean square calculated from ten 25 microm(2) images for five different soil particles from a Netherlands soil was 53.0 nm, 68.0 nm, 92.2 nm and 106.4 nm for the respective soil depths of 0-10 cm, 10-20 cm, 20-30 cm and 30-40 cm. A novel analysis method of atomic force microscopy phase images based on phase angle distribution across a surface was used to interpret the nanoscale distribution of organic material attached to natural and model soil particles. Phase angle distributions obtained from phase images of model surfaces were found to be bimodal, indicating multiple layers of material, which changed with the concentration of adsorbed humic acid. Phase angle distributions obtained from phase images of natural soil particles indicated a trend of decreasing surface coverage with increasing depth in the soil column. This was consistent with

Atomic and electronic structure of the CdTe(111)B–(2√3 × 4) orthogonal surface

Energy Technology Data Exchange (ETDEWEB)

Bekenev, V. L., E-mail: bekenev@ipms.kiev.ua; Zubkova, S. M. [National Academy of Sciences of Ukraine, Frantsevych Institute for Problems of Materials Science (Ukraine)

2017-01-15

The atomic and electronic structure of four variants of Te-terminated CdTe(111)B–(2√3 × 4) orthogonal polar surface (ideal, relaxed, reconstructed, and reconstructed with subsequent relaxation) are calculated ab initio for the first time. The surface is modeled by a film composed of 12 atomic layers with a vacuum gap of ~16 Å in the layered superlattice approximation. To close Cd dangling bonds on the opposite side of the film, 24 fictitious hydrogen atoms with a charge of 1.5 electrons each are added. Ab initio calculations are performed using the Quantum Espresso program based on density functional theory. It is demonstrated that relaxation leads to splitting of the four upper layers. The band energy structures and total and layer-by-layer densities of electronic states for the four surface variants are calculated and analyzed.

Adsorption of selenium atoms at the Si(1 1 1)-7 x 7 surface: A combination of scanning tunnelling microscopy and density functional theory studies

International Nuclear Information System (INIS)

Wu, S.Q.; Zhou Yinghui; Wu Qihui; Pakes, C.I.; Zhu Zizhong

2011-01-01

Graphical abstract: A selenium atom, which adsorbs at site close to a Si adatom and bonds with this Si adatom and one of its backbonding Si atoms on the Si(1 1 1)-7 x 7 surface, will break the Si-Si bond and consequently disorder the Si reconstruction surface. Research highlights: → STM and DFT are used to study the adsorption properties of Se atoms on a Si surface. → The adsorption site of Se atom on the Si surface has been identified. → The electronic effect of Se atom on the adsorbed Si surface has been ivestigaed. → The Se atom weakens the bond between two Si atom bonding with the Se atom. - Abstract: The adsorption of selenium (Se) atoms at the Si(1 1 1)-7 x 7 surface has been investigated using both scanning tunnelling microscopy (STM) and density functional theory calculations. A single Se atom prefers to adsorb at sites close to a Si adatom and bonds with this Si adatom and one of its backbonding Si atoms. The adsorption sites are referred to as A*-type sites in this article. The density of the conduction band (empty states) of the Si adatom increases as a result of the adsorption of a Se atom, which causes the Si adatom to become brighter in the empty state STM images. At the same time, the adsorption of the Se atom weakens the bonding between the Si adatom and its backbonding Si atom due to the charge transfer from them to the Se atom, and consequently destructs the ordered Si(1 1 1)-7 x 7 surface with increasing Se coverage.

Atomic Scale coexistence of Periodic and quasiperiodic order in a2-fold A1-Ni-Co decagonal quasicrystal surface

Energy Technology Data Exchange (ETDEWEB)

Park, Jeong Young; Ogletree, D. Frank; Salmeron, Miquel; Ribeiro,R.A.; Canfield, P.C.; Jenks, C.J.; Thiel, P.A.

2005-11-14

Decagonal quasicrystals are made of pairs of atomic planes with pentagonal symmetry periodically stacked along a 10-fold axis. We have investigated the atomic structure of the 2-fold surface of a decagonal Al-Ni-Co quasicrystal using scanning tunneling microscopy (STM). The surface consists of terraces separated by steps of heights 1.9, 4.7, 7.8, and 12.6{angstrom} containing rows of atoms parallel to the 10-fold direction with an internal periodicity of 4{angstrom}. The rows are arranged aperiodically, with separations that follow a Fibonacci sequence and inflation symmetry. The results indicate that the surfaces are preferentially Al-terminated and in general agreement with bulk models.

Investigation of integrin expression on the surface of osteoblast-like cells by atomic force microscopy

International Nuclear Information System (INIS)

Caneva Soumetz, Federico; Saenz, Jose F.; Pastorino, Laura; Ruggiero, Carmelina; Nosi, Daniele; Raiteri, Roberto

2010-01-01

The transforming growth factor β1 (TGF-β1) is a human cytokine which has been demonstrated to modulate cell surface integrin repertoire. In this work integrin expression in response to TGF-β1 stimulation has been investigated on the surface of human osteoblast-like cells. We used atomic force microscopy (AFM) and confocal laser scanning microscopy to assess integrin expression and to evaluate their distribution over the dorsal side of the plasma membrane. AFM probes have been covalently functionalised with monoclonal antibodies specific to the β1 integrin subunit. Force curves have been collected in order to obtain maps of the interaction between the immobilized antibody and the respective cell membrane receptors. Adhesion peaks have been automatically detected by means of an ad hoc developed data analysis software. The specificity of the detected interactions has been assessed by adding free antibody in the solution and monitoring the dramatic decrease in the recorded interactions. In addition, the effect of TGF-β1 treatment on both the fluorescence signal and the adhesion events has been tested. The level of expression of the β1 integrin subunit was enhanced by TGF-β1. As a further analysis, the adhesion force of the single living cells to the substrate was measured by laterally pushing the cell with the AFM tip and measuring the force necessary to displace it. The treatment with TGF-β1 resulted in a decrease of the cell/substrate adhesion force. Results obtained by AFM have been validated by confocal laser scanning microscopy thus demonstrating the high potential of the AFM technique for the investigation of cell surface receptors distribution and trafficking at the nanoscale.

Investigation of integrin expression on the surface of osteoblast-like cells by atomic force microscopy

Energy Technology Data Exchange (ETDEWEB)

Caneva Soumetz, Federico [Department of Communication, Computer and System Sciences, University of Genova, Via Opera Pia, 13-16145 Genova (Italy); Saenz, Jose F. [Biophysical and Electronic Engineering Department, University of Genova, Via All' Opera Pia 11a, 16145 Genova (Italy); Pastorino, Laura; Ruggiero, Carmelina [Department of Communication, Computer and System Sciences, University of Genova, Via Opera Pia, 13-16145 Genova (Italy); Nosi, Daniele [Department of Anatomy, Histology and Forensic Medicine, Bio-photonic Laboratory, University of Florence, viale Morgagni, 85 Firenze, CAP 50134 Florence (Italy); Raiteri, Roberto, E-mail: rr@unige.it [Biophysical and Electronic Engineering Department, University of Genova, Via All' Opera Pia 11a, 16145 Genova (Italy)

2010-03-15

The transforming growth factor {beta}1 (TGF-{beta}1) is a human cytokine which has been demonstrated to modulate cell surface integrin repertoire. In this work integrin expression in response to TGF-{beta}1 stimulation has been investigated on the surface of human osteoblast-like cells. We used atomic force microscopy (AFM) and confocal laser scanning microscopy to assess integrin expression and to evaluate their distribution over the dorsal side of the plasma membrane. AFM probes have been covalently functionalised with monoclonal antibodies specific to the {beta}1 integrin subunit. Force curves have been collected in order to obtain maps of the interaction between the immobilized antibody and the respective cell membrane receptors. Adhesion peaks have been automatically detected by means of an ad hoc developed data analysis software. The specificity of the detected interactions has been assessed by adding free antibody in the solution and monitoring the dramatic decrease in the recorded interactions. In addition, the effect of TGF-{beta}1 treatment on both the fluorescence signal and the adhesion events has been tested. The level of expression of the {beta}1 integrin subunit was enhanced by TGF-{beta}1. As a further analysis, the adhesion force of the single living cells to the substrate was measured by laterally pushing the cell with the AFM tip and measuring the force necessary to displace it. The treatment with TGF-{beta}1 resulted in a decrease of the cell/substrate adhesion force. Results obtained by AFM have been validated by confocal laser scanning microscopy thus demonstrating the high potential of the AFM technique for the investigation of cell surface receptors distribution and trafficking at the nanoscale.

Low temperature removal of surface oxides and hydrocarbons from Ge(100) using atomic hydrogen

Energy Technology Data Exchange (ETDEWEB)

Walker, M., E-mail: m.walker@warwick.ac.uk; Tedder, M.S.; Palmer, J.D.; Mudd, J.J.; McConville, C.F.

2016-08-30

Highlights: • Preparation of a clean, well-ordered Ge(100) surface with atomic hydrogen. • Surface oxide layers removed by AHC at room temperature, but not hydrocarbons. • Increasing surface temperature during AHC dramatically improves efficiency. • AHC with the surface heated to 250 °C led to a near complete removal of contaminants. • (2 × 1) LEED pattern from IBA and AHC indicates asymmetric dimer reconstruction. - Abstract: Germanium is a group IV semiconductor with many current and potential applications in the modern semiconductor industry. Key to expanding the use of Ge is a reliable method for the removal of surface contamination, including oxides which are naturally formed during the exposure of Ge thin films to atmospheric conditions. A process for achieving this task at lower temperatures would be highly advantageous, where the underlying device architecture will not diffuse through the Ge film while also avoiding electronic damage induced by ion irradiation. Atomic hydrogen cleaning (AHC) offers a low-temperature, damage-free alternative to the common ion bombardment and annealing (IBA) technique which is widely employed. In this work, we demonstrate with X-ray photoelectron spectroscopy (XPS) that the AHC method is effective in removing surface oxides and hydrocarbons, yielding an almost completely clean surface when the AHC is conducted at a temperature of 250 °C. We compare the post-AHC cleanliness and (2 × 1) low energy electron diffraction (LEED) pattern to that obtained via IBA, where the sample is annealed at 600 °C. We also demonstrate that the combination of a sample temperature of 250 °C and atomic H dosing is required to clean the surface. Lower temperatures prove less effective in removal of the oxide layer and hydrocarbons, whilst annealing in ultra-high vacuum conditions only removes weakly bound hydrocarbons. Finally, we examine the subsequent H-termination of an IBA-cleaned sample using XPS, LEED and ultraviolet

Molecular dynamics simulation of annealed ZnO surfaces

Energy Technology Data Exchange (ETDEWEB)

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

2015-04-24

The effect of thermally annealing a slab of wurtzite ZnO, terminated by two surfaces, (0001) (which is oxygen-terminated) and (0001{sup ¯}) (which is Zn-terminated), is investigated via molecular dynamics simulation by using reactive force field (ReaxFF). We found that upon heating beyond a threshold temperature of ∼700 K, surface oxygen atoms begin to sublimate from the (0001) surface. The ratio of oxygen leaving the surface at a given temperature increases as the heating temperature increases. A range of phenomena occurring at the atomic level on the (0001) surface has also been explored, such as formation of oxygen dimers on the surface and evolution of partial charge distribution in the slab during the annealing process. It was found that the partial charge distribution as a function of the depth from the surface undergoes a qualitative change when the annealing temperature is above the threshold temperature.

A Variance Distribution Model of Surface EMG Signals Based on Inverse Gamma Distribution.

Science.gov (United States)

Hayashi, Hideaki; Furui, Akira; Kurita, Yuichi; Tsuji, Toshio

2017-11-01

Objective: This paper describes the formulation of a surface electromyogram (EMG) model capable of representing the variance distribution of EMG signals. Methods: In the model, EMG signals are handled based on a Gaussian white noise process with a mean of zero for each variance value. EMG signal variance is taken as a random variable that follows inverse gamma distribution, allowing the representation of noise superimposed onto this variance. Variance distribution estimation based on marginal likelihood maximization is also outlined in this paper. The procedure can be approximated using rectified and smoothed EMG signals, thereby allowing the determination of distribution parameters in real time at low computational cost. Results: A simulation experiment was performed to evaluate the accuracy of distribution estimation using artificially generated EMG signals, with results demonstrating that the proposed model's accuracy is higher than that of maximum-likelihood-based estimation. Analysis of variance distribution using real EMG data also suggested a relationship between variance distribution and signal-dependent noise. Conclusion: The study reported here was conducted to examine the performance of a proposed surface EMG model capable of representing variance distribution and a related distribution parameter estimation method. Experiments using artificial and real EMG data demonstrated the validity of the model. Significance: Variance distribution estimated using the proposed model exhibits potential in the estimation of muscle force. Objective: This paper describes the formulation of a surface electromyogram (EMG) model capable of representing the variance distribution of EMG signals. Methods: In the model, EMG signals are handled based on a Gaussian white noise process with a mean of zero for each variance value. EMG signal variance is taken as a random variable that follows inverse gamma distribution, allowing the representation of noise superimposed onto this

The surface reactivity of acrylonitrile with oxygen atoms on an analogue of interstellar dust grains

Science.gov (United States)

Kimber, Helen J.; Toscano, Jutta; Price, Stephen D.

2018-06-01

Experiments designed to reveal the low-temperature reactivity on the surfaces of interstellar dust grains are used to probe the heterogeneous reaction between oxygen atoms and acrylonitrile (C2H3CN, H2C=CH-CN). The reaction is studied at a series of fixed surface temperatures between 14 and 100 K. After dosing the reactants on to the surface, temperature-programmed desorption, coupled with time-of-flight mass spectrometry, reveals the formation of a product with the molecular formula C3H3NO. This product results from the addition of a single oxygen atom to the acrylonitrile reactant. The oxygen atom attack appears to occur exclusively at the C=C double bond, rather than involving the cyano(-CN) group. The absence of reactivity at the cyano site hints that full saturation of organic molecules on dust grains may not always occur in the interstellar medium. Modelling the experimental data provides a reaction probability of 0.007 ± 0.003 for a Langmuir-Hinshelwood style (diffusive) reaction mechanism. Desorption energies for acrylonitrile, oxygen atoms, and molecular oxygen, from the multilayer mixed ice their deposition forms, are also extracted from the kinetic model and are 22.7 ± 1.0 kJ mol-1 (2730 ± 120 K), 14.2 ± 1.0 kJ mol-1 (1710 ± 120 K), and 8.5 ± 0.8 kJ mol-1 (1020 ± 100 K), respectively. The kinetic parameters we extract from our experiments indicate that the reaction between atomic oxygen and acrylonitrile could occur on interstellar dust grains on an astrophysical time-scale.

Revealing the atomic structure and strontium distribution in nanometer-thick La0.8Sr0.2CoO3−δ grown on (001)-oriented SrTiO3

KAUST Repository

Feng, Zhenxing; Yacoby, Yizhak; Hong, Wesley T.; Zhou, Hua; Biegalski, Michael D.; Christen, Hans M.; Shao-Horn, Yang

2014-01-01

Surface segregation in metal oxides can greatly influence the oxygen transport and surface oxygen exchange kinetics critical to the performance of solid-state devices such as oxygen permeation membranes and solid oxide fuel/electrolytic cell electrodes. Unfortunately detecting elemental distributions at the atomic scale near the surface remains challenging, which hampers the understanding of underpinning mechanisms and control of surface segregation for the design of high-performance materials. Using the coherent Bragg rod analysis (COBRA) method, we report the first direct 3D atomic imaging of a 4 nm-thick "La0.8Sr0.2CoO 3-δ"/SrTiO3 epitaxial film. Of significance, energy differential COBRA revealed pronounced Sr segregation (La 1-xSrxCoO3-δ, x ∼ 0.4) in the four unit cells from the top surface while complete Sr depletion was detected in the five unit cells from the "La0.8Sr0.2CoO 3-δ"/SrTiO3 interface. The drastic strontium compositional changes in the film were associated with large changes in the atomic positions of apical oxygen sites in the perovskite structure. Such Sr segregation tendencies toward the surface were also found in nominal "La0.6Sr0.4CoO3-δ" thin films, which can greatly enhance the surface oxygen exchange properties of oxides. The results presented here show that COBRA and the differential COBRA methods can be used to investigate a variety of electrochemically active systems providing atomic scale structural and chemical information that can help understand the physical and chemical properties of these systems and serve as a basis for comparison with DFT calculations. © 2014 The Royal Society of Chemistry.

On mechanism of low-energy heavy ions scattering on a target surface with small atomic mass

CERN Document Server

Umarov, F F; Kudryashova, L B; Krylov, N M

2002-01-01

In the present work, an experimental study of low-energy (E sub 0 =20-500 eV) heavy Cs sup + ions scattering on target surfaces with small atomic masses (Al, Si, Ni) has been performed for more accurate definition of mechanism of scattering and evaluation of an opportunity for use of heavy ions scattering as a tool of surface layer analysis. It is shown that the dependence of the relative energies of scattered ions versus the initial energy E/E sub 0 (E sub 0) for Si (E sub b =4.64 eV/atom) and Ni (E sub b =4.43 eV/atom) approximately coincide despite the fact that the mass of Ni atom is twice as large as that of the Si atom mass. At the same time their binding energies E sub b are approximately equal to each other. It is found that the scattering angles of Cs sup + ions considerably exceed a limiting scattering angle theta sub l sub i sub m in a single collision. It has been established that the scattering of low-energy heavy ions by light targets is described by a non-binary mechanism of many-particle inter...

Atomic force microscopy of surface topography of nitrogen plasma treated steel

CERN Document Server

Mahboubi, F

2002-01-01

Nitriding of steels, using plasma environments has been practiced for many years. A lot of efforts have been put on developing new methods, such as plasma immersion ion implantation (Pl sup 3) and radio frequency (RF) plasma nitriding, for mass transfer of nitrogen into the surface of the work piece. This article presents the results obtained from an in depth investigation of the surface morphology of the treated samples, carried out using an atomic force microscope. Samples from a microalloyed steel, were treated by both methods for 5 hours at different temperatures ranging from 350 to 550 sup d eg sup C in 75% N sub 2 -25% H sub 2 atmosphere. It has been found that the surface of the samples treated by PI sup 3 technique, although having more favorable properties, were rougher than the surfaces treated by RF plasma nitriding.

Distribution Function of the Atoms of Spacetime and the Nature of Gravity

Directory of Open Access Journals (Sweden)

Thanu Padmanabhan

2015-10-01

Full Text Available The fact that the equations of motion for matter remain invariant when a constant is added to the Lagrangian suggests postulating that the field equations of gravity should also respect this symmetry. This principle implies that: (1 the metric cannot be varied in any extremum principle to obtain the field equations; and (2 the stress-tensor of matter should appear in the variational principle through the combination Tabnanb where na is an auxiliary null vector field, which could be varied to get the field equations. This procedure uniquely selects the Lanczos–Lovelock models of gravity in D-dimensions and Einstein’s theory in D = 4. Identifying na with the normals to the null surfaces in the spacetime in the macroscopic limit leads to a thermodynamic interpretation for gravity. Several geometrical variables and the equation describing the spacetime evolution acquire a thermodynamic interpretation. Extending these ideas one level deeper, we can obtain this variational principle from a distribution function for the “atoms of spacetime”, which counts the number of microscopic degrees of freedom of the geometry. This is based on the curious fact that the renormalized spacetime endows each event with zero volume, but finite area!

Controllable irregular melting induced by atomic segregation in bimetallic clusters with fabricating different initial configurations

International Nuclear Information System (INIS)

Li Guojian; Liu Tie; Wang Qiang; Lue Xiao; Wang Kai; He Jicheng

2010-01-01

The melting process of Co, Co-Cu and Co-Ni clusters with different initial configurations is studied in molecular dynamics by a general embedded atom method. An irregular melting, at which energy decreases as the temperature increase near the melting point, is found in the onion-like Co-Cu-Co clusters, but not in the mixed Co-Cu and onion-like Co-Ni-Co clusters. From the analysis of atomic distributions and energy variation, the results indicate the irregular melting is induced by Cu atomic segregation. Furthermore, this melting can be controlled by doping hetero atoms with different surface energies and controlling their distributions.

International bulletin on atomic and molecular data for fusion. No. 59

International Nuclear Information System (INIS)

Stephens, J.A.; Bannister, M.E.; Fuhr, J.; Gilbody, H.B.

2001-03-01

The International Bulletin on Atomic and Molecular Data for Fusion is prepared by the Atomic and Molecular Data Unit of the International Atomic Energy Agency. It is distributed free of charge by the IAEA to assist in the development of fusion research and technology. In part 1, the Atomic and Molecular Data Information System (AMDIS) is presented. In Part 2, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Finally, the Author Index (part 4) refers to the bibliographic references contained in part 3

International bulletin on atomic and molecular data for fusion. No. 58

International Nuclear Information System (INIS)

Stephens, J.; Bannister, M.E.; Fuhr, J.; Gilbody, H.B.

2000-06-01

The International Bulletin on Atomic and Molecular Data for Fusion is prepared by the Atomic and Molecular Data Unit of the International Atomic Energy Agency. It is distributed free of charge by the IAEA to assist in the development of fusion research and technology. In part 1, the Atomic and Molecular Data Information System (AMDIS) is presented. In Part 2, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Finally, the Author Index (part 4) refers to the bibliographic references contained in part 3

Specific features of energy and spatial distribution of primary knocked-out atoms in monocrystals

International Nuclear Information System (INIS)

Taratin, A.M.; Vorob'ev, S.A.

1978-01-01

By simulation trajectories of 0.2 MeV protons in 1 μm thick Al monocrystal, the energy and spatial distributions of primary atoms knocked out by the protons (PKA) have been studied. Different orientations of the incident beam axis relative to the densely packed direction in the case of ''quasichanneling'' and ''chaotic'' scattering of particles by the crystal have been researched. The depth dependence of the number of generated PKA, their distribution in the plane transverse to the preferred direction, and the energy spectrum of PKA have been obtained. It is shown that the PKA volume density is higher than that obtained using evaluations not accounting for the crystalline structure, and the energy spectrum contains more low energy PKAs. A concept of the cross section of the PKA production on an atomic chain is introduced for ipterpretation of the data obtained

Observation of elastic scattering effects on photoelectron angular distributions in free Xe clusters

International Nuclear Information System (INIS)

Oehrwall, G; Tchaplyguine, M; Gisselbrecht, M; Lundwall, M; Feifel, R; Rander, T; Schulz, J; Marinho, R R T; Lindgren, A; Sorensen, S L; Svensson, S; Bjoerneholm, O

2003-01-01

We report an observation of substantial deviations in the photoelectron angular distribution for photoionization of atoms in free Xe clusters compared to the case of photoionization of free atoms. The cross section, however, seems not to vary between the cluster and free atoms. This observation was made in the vicinity of the Xe 4d Cooper minimum, where the atomic angular distribution is known to vary dramatically. The angular distribution of electrons emitted from atoms in the clusters is more isotropic than that of free atoms over the entire kinetic energy range studied. Furthermore, the angular distribution is more isotropic for atoms in the interior of the clusters than for atoms at the surface. We attribute this deviation to elastic scattering of the outgoing photoelectrons. We have investigated two average cluster sizes, ≥ 4000 and 1000 and found no significant differences between these two cases

Improvement and protection of niobium surface superconductivity by atomic layer deposition and heat treatment

Energy Technology Data Exchange (ETDEWEB)

Proslier, T.; /IIT, Chicago /Argonne; Zasadzinski, J.; /IIT, Chicago; Moore, J.; Pellin, M.; Elam, J.; /Argonne; Cooley, L.; /Fermilab; Antoine, C.; /Saclay

2008-11-01

A method to treat the surface of Nb is described, which potentially can improve the performance of superconducting rf cavities. We present tunneling and x-ray photoemission spectroscopy measurements at the surface of cavity-grade niobium samples coated with a 3 nm alumina overlayer deposited by atomic layer deposition. The coated samples baked in ultrahigh vacuum at low temperature degraded superconducting surface. However, at temperatures above 450 C, the tunneling conductance curves show significant improvements in the superconducting density of states compared with untreated surfaces.

Size Effects on Surface Elastic Waves in a Semi-Infinite Medium with Atomic Defect Generation

Directory of Open Access Journals (Sweden)

F. Mirzade

2013-01-01

Full Text Available The paper investigates small-scale effects on the Rayleigh-type surface wave propagation in an isotopic elastic half-space upon laser irradiation. Based on Eringen’s theory of nonlocal continuum mechanics, the basic equations of wave motion and laser-induced atomic defect dynamics are derived. Dispersion equation that governs the Rayleigh surface waves in the considered medium is derived and analyzed. Explicit expressions for phase velocity and attenuation (amplification coefficients which characterize surface waves are obtained. It is shown that if the generation rate is above the critical value, due to concentration-elastic instability, nanometer sized ordered concentration-strain structures on the surface or volume of solids arise. The spatial scale of these structures is proportional to the characteristic length of defect-atom interaction and increases with the increase of the temperature of the medium. The critical value of the pump parameter is directly proportional to recombination rate and inversely proportional to deformational potentials of defects.

Novel pathways for elimination of chlorine atoms from growing Si(100) surfaces in CVD reactors

Science.gov (United States)

Kunioshi, Nílson; Hagino, Sho; Fuwa, Akio; Yamaguchi, Katsunori

2018-05-01

Reactions leading to elimination of chlorine atoms from growing Si(100) surfaces were simulated using clusters of silicon atoms of different sizes and shapes, and at the UB3LYP/6-31 g(d,p) level of theory. The reactions of type SiCl2(s) + 2 H2(g), where (s) indicates an adsorbed species at the surface and (g) a gas-phase species, were found to proceed in two steps: SiCl2(s) + H2(g) → SiHCl(s) + HCl(g) and SiHCl(s) + H2(g) → SiH2(s) + HCl(g), each having activation energies around 55 kcal/mol, a value which is comparable to experimental values published in the literature. In addition, the results suggested that H-passivation of Si(100) surfaces support reactions leading to canonical epitaxial growth, providing a plausible explanation for the convenience of passivating the surfaces prior to silicon deposition. The reactions analyzed here can therefore be seen as important steps in the mechanism of epitaxial growth of Si(100) surfaces.

2D-PES/XAS method for atomic-layer-resolved magnetic structure analysis

International Nuclear Information System (INIS)

Matsui, F.; Daimon, H.; Matsushita, T.; Guo, F.Z.

2008-01-01

Photoelectron and Auger electron angular distributions from a localized core level provide information on atomic configurations. Forward-focusing peaks indicate the directions of atoms surrounding the excited atom. X-ray absorption fine structure and X-ray magnetic circular dichroism measurements by Auger electron yield detection on the other hand are excellent methods for studying of the electronic and magnetic structures of surfaces, adsorbates, and thin films. However, all the information from atoms within the electron mean-free-path region is averaged into the obtained spectra. Here, we introduce a new method of X-ray absorption spectroscopy (XAS) combined with measurements of Auger electron angular distribution using a display-type analyzer. Taking advantage of the forward-focusing peak as an excellent element- and site-selective probe, 2D-XAS enables direct access to the individual electronic and magnetic structures of each atomic layer. This method was applied to studying the electronic and magnetic structures of Ni thin film at atomic level. (author)

Investigation of graphite composite anodes surfaces by atomic force microscopy and related techniques

Energy Technology Data Exchange (ETDEWEB)

Hirasawa, Karen Akemi; Nishioka, Keiko; Sato, Tomohiro; Yamaguchi, Shoji; Mori, Shoichiro [Mitsubishi Chemical Corp., Tsukuba Research Center, Ibaraki (Japan)

1997-11-01

The surface of a synthetic graphite (KS-44) and polyvinylidene difluoride binder (PVDF) anode for lithium-ion secondary batteries is imaged using atomic force microscopy (AFM) and several related scanning probe microscope (SPM) instruments including: dynamic force microscopy (DFM), friction force microscopy (FFM), laterally-modulated friction force microscopy (LM-FFM), visco-elasticity atomic force microscopy (VE-AFM), and AFM/simultaneous current measurement mode (SCM). DFM is found to be an exceptional mode for topographic imaging while FFM results in the clearest contrast distinction between PVDF binder and KS-44 graphite regions. (orig.)

Hydrogel brushes grafted from stainless steel via surface-initiated atom transfer radical polymerization for marine antifouling

Science.gov (United States)

Wang, Jingjing; Wei, Jun

2016-09-01

Crosslinked hydrogel brushes were grafted from stainless steel (SS) surfaces for marine antifouling. The brushes were prepared by surface-initiated atom transfer radical polymerization (SI-ATRP) of 2-methacryloyloxyethyl phosphorylcholine (MPC) and poly(ethylene glycol) methyl ether methacrylate (PEGMA) respectively with different fractions of crosslinker in the feed. The grafted layers prepared with different thickness were characterized by X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), ellipsometry and water contact angle measurements. With the increase in the fraction of crosslinker in the feed, the thickness of the grafted layer increased and the surface became smooth. All the brush-coated SS surfaces could effectively reduce the adhesion of bacteria and microalgae and settlement of barnacle cyprids, as compared to the pristine SS surface. The antifouling efficacy of the PEGMA polymer (PPEGMA)-grafted surface was higher than that of the MPC polymer (PMPC)-grafted surfaces. Furthermore, the crosslinked hydrogel brush-grafted surfaces exhibited better fouling resistance than the non-crosslinked polymer brush-grafted surfaces, and the antifouling efficacy increased with the crosslinking density. These hydrogel coatings of low toxicity and excellent anti-adhesive characteristics suggested their useful applications as environmentally friendly antifouling coatings.

Surface passivation of nano-textured fluorescent SiC by atomic layer deposited TiO2

DEFF Research Database (Denmark)

Lu, Weifang; Ou, Yiyu; Jokubavicius, Valdas

2016-01-01

Nano-textured surfaces have played a key role in optoelectronic materials to enhance the light extraction efficiency. In this work, morphology and optical properties of nano-textured SiC covered with atomic layer deposited (ALD) TiO2 were investigated. In order to obtain a high quality surface fo...

Quasi-elastic helium-atom scattering from surfaces: experiment and interpretation

International Nuclear Information System (INIS)

Jardine, A.P.; Ellis, J.; Allison, W.

2002-01-01

Diffusion of an adsorbate is affected both by the adiabatic potential energy surface in which the adsorbate moves and by the rate of thermal coupling between the adsorbate and substrate. In principle both factors are amenable to investigation through quasi-elastic broadening in the energy spread of a probing beam of helium atoms. This review provides a topical summary of both the quasi-elastic helium-atom scattering technique and the available data in relation to the determination of diffusion parameters. In particular, we discuss the activation barriers deduced from experiment and their relation to the adiabatic potential and the central role played by the friction parameter, using the CO/Cu(001) system as a case study. The main issues to emerge are the need for detailed molecular dynamics simulations in the interpretation of data and the desirability of significantly greater energy resolution in the experiments themselves. (author)

Change of Cr atoms distribution in Fe85Cr15 alloy caused by 250 keV He+ ion irradiation to different doses

International Nuclear Information System (INIS)

Dubiel, S.M.; Żukrowski, J.

2015-01-01

Highlights: • Effect of He-ion irradiation dose on Fe 85 Cr 15 alloy. • Irradiation-induced clustering of Cr atoms. • Irradiation-caused reorientation of the surface magnetization vector. • Irradiation-caused increase of Fe-site spin-density. - Abstract: Redistribution of Cr atoms in a Fe 85 Cr 15 alloy caused by its irradiation with 250 keV He + ions to different doses, D = 8 ⋅ 10 16 , 16 ⋅ 10 16 and 48 ⋅ 10 16 ions/cm 2 was investigated by means of conversion electrons Mössbauer spectroscopy. The redistribution was expressed in terms of the Warren–Cowley short-range order parameters α 1 , α 2 and α 12 pertaining to the first (1NN), second (2NN) and both i.e. 1NN + 2NN shells, respectively. Clear evidence was found, both for non-irradiated and irradiated samples that the actual distribution of Cr atoms is characteristic of the shell, and for a given shell it depends on the irradiation dose. In particular, α 1 is positive, hence indicates an under population of Cr atoms in 1NN with respect to the random case, α 2 is negative, giving evidence thereby that 2NN is overpopulated by Cr atoms, and α 12 is weakly positive. Under the applied irradiation the number of Cr atoms in both neighbor shells decreased signifying thereby a clustering of Cr atoms. The underlying decrease of Cr concentration within the 1NN–2NN volume around the probe Fe atoms was estimated at 1.5 at.% ranging between 2.1 for the lowest and 0.8 at.% for the highest dose

Convergent surface water distributions in U.S. cities

Science.gov (United States)

M.K. Steele; J.B. Heffernan; N. Bettez; J. Cavender-Bares; P.M. Groffman; J.M. Grove; S. Hall; S.E. Hobbie; K. Larson; J.L. Morse; C. Neill; K.C. Nelson; J. O' Neil-Dunne; L. Ogden; D.E. Pataki; C. Polsky; R. Roy Chowdhury

2014-01-01

Earth's surface is rapidly urbanizing, resulting in dramatic changes in the abundance, distribution and character of surface water features in urban landscapes. However, the scope and consequences of surface water redistribution at broad spatial scales are not well understood. We hypothesized that urbanization would lead to convergent surface water abundance and...

A method for atomic-level noncontact thermometry with electron energy distribution

Science.gov (United States)

Kinoshita, Ikuo; Tsukada, Chiharu; Ouchi, Kohei; Kobayashi, Eiichi; Ishii, Juntaro

2017-04-01

We devised a new method of determining the temperatures of materials with their electron-energy distributions. The Fermi-Dirac distribution convoluted with a linear combination of Gaussian and Lorentzian distributions was fitted to the photoelectron spectrum measured for the Au(110) single-crystal surface at liquid N2-cooled temperature. The fitting successfully determined the surface-local thermodynamic temperature and the energy resolution simultaneously from the photoelectron spectrum, without any preliminary results of other measurements. The determined thermodynamic temperature was 99 ± 2.1 K, which was in good agreement with the reference temperature of 98.5 ± 0.5 K measured using a silicon diode sensor attached to the sample holder.

Scanning tunneling microscopy of the atomically smooth (001) surface of vanadium pentoxide V_2O_5 crystals

International Nuclear Information System (INIS)

Muslimov, A. E.; Butashin, A. V.; Kanevsky, V. M.

2017-01-01

The (001) cleavage surface of vanadium pentoxide (V_2O_5) crystal has been studied by scanning tunneling spectroscopy (STM). It is shown that the surface is not reconstructed; the STM image allows geometric lattice parameters to be determined with high accuracy. The nanostructure formed on the (001) cleavage surface of crystal consists of atomically smooth steps with a height multiple of unit-cell parameter c = 4.37 Å. The V_2O_5 crystal cleavages can be used as references in calibration of a scanning tunneling microscope under atmospheric conditions both along the (Ñ…, y) surface and normally to the sample surface (along the z axis). It is found that the terrace surface is not perfectly atomically smooth; its roughness is estimated to be ~0.5 Å. This circumstance may introduce an additional error into the microscope calibration along the z coordinate.

Observation of Coherent and Incoherent Dissociation Mechanisms in the Angular Distribution of Atomic Photofragment Alignment

International Nuclear Information System (INIS)

Bracker, A.S.; Lee, Y.T.; Bracker, A.S.; Wouters, E.R.; Suits, A.G.; Lee, Y.T.; Lee, Y.T.; Vasyutinskii, O.S.

1998-01-01

We have analyzed the recoil angle dependence of chlorine atom angular momentum alignment for the dissociation of chlorine molecules at 355nm. This angular distribution was isolated from ion image measurements, which map a three-dimensional velocity vector distribution of state-selectively-ionized photofragments into a two-dimensional spatial distribution. Using a general quantum mechanical method to simulate the alignment angular distribution, we show that there are clear contributions to alignment from both incoherent and coherent components of a perpendicular optical transition in the molecule. copyright 1998 The American Physical Society

Combination of (M)DSC and surface analysis to study the phase behaviour and drug distribution of ternary solid dispersions.

Science.gov (United States)

Meeus, Joke; Scurr, David J; Chen, Xinyong; Amssoms, Katie; Davies, Martyn C; Roberts, Clive J; Van den Mooter, Guy

2015-04-01

Miscibility of the different compounds that make up a solid dispersion based formulation play a crucial role in the drug release profile and physical stability of the solid dispersion as it defines the phase behaviour of the dispersion. The standard technique to obtain information on phase behaviour of a sample is (modulated) differential scanning calorimetry ((M)DSC). However, for ternary mixtures (M)DSC alone is not sufficient to characterize their phase behaviour and to gain insight into the distribution of the active pharmaceutical ingredient (API) in a two-phased polymeric matrix. MDSC was combined with complementary surface analysis techniques, specifically time-of-flight secondary ion mass spectrometry (ToF-SIMS) and atomic force microscopy (AFM). Three spray-dried model formulations with varying API/PLGA/PVP ratios were analyzed. MDSC, TOF-SIMS and AFM provided insights into differences in drug distribution via the observed surface coverage for 3 differently composed ternary solid dispersions. Combining MDSC and surface analysis rendered additional insights in the composition of mixed phases in complex systems, like ternary solid dispersions.

Formation of nanoclusters of gadolinium atoms in silicon

International Nuclear Information System (INIS)

Iliev, Kh.M.; Saparniyazova, Z.M.; Ismajlov, K.A.; Madzhitov, M.Kh.

2011-01-01

A technology of stage wise low temperature diffusion of gadolinium into silicon that makes it possible to form nanoclusters of impurity atoms with a significant magnetic moment distributed throughout the volume of the material has been developed. It is shown that, unlike the samples obtained by high temperature diffusion doping, the samples prepared by the new technology do not have surface erosion, and alloys and silicides are not formed in the near surface region. Nanoclusters of impurity atoms of gadolinium in the volume of the crystal lattice of the silicon are studied using an MIK-5 infrared microscope. It is found that, in the stage wise low temperature diffusion, the temperature and time of the diffusion have an effect not only on the depth of penetration of the impurities but also on the sizes of the resulting clusters; these factors can also prevent the formation of clusters. The study of the effect of low temperature treatments on the size and distribution of clusters shows that, upon annealing in the temperature range of 500-700 degrees Celsius, the ordering of the clusters of gadolinium impurity atoms is observed. A further increase in the annealing temperature leads to the destruction of gadolinium clusters in the silicon bulk. (authors)

Track sensitivity and the surface roughness measurements of CR-39 with atomic force microscope

CERN Document Server

Yasuda, N; Amemiya, K; Takahashi, H; Kyan, A; Ogura, K

1999-01-01

Atomic Force Microscope (AFM) has been applied to evaluate the surface roughness and the track sensitivity of CR-39 track detector. We experimentally confirmed the inverse correlation between the track sensitivity and the roughness of the detector surface after etching. The surface of CR-39 (CR-39 doped with antioxidant (HARZLAS (TD-1)) and copolymer of CR-39/NIPAAm (TNF-1)) with high sensitivity becomes rough by the etching, while the pure CR-39 (BARYOTRAK) with low sensitivity keeps its original surface clarity even for the long etching.

Surface phonon modes of the NaI(001) crystal surface by inelastic He atom scattering

International Nuclear Information System (INIS)

Brug, W.P.; Chern, G.; Duan, J.; Safron, S.A.; Skofronick, J.G.; Benedek, G.

1990-01-01

The present theoretical treatment of the surface dynamics of ionic insulators employs the shell model with parameters obtained from bulk materials. The approach has been generally very successful in comparisons with experiment. However, most of the experimental surface dynamics work has been on the low-mass alkali halides with very little effort on higher energy modes or on the heavier alkali halides, where effects from relaxation might be important. The work of this paper explores these latter two conditions. Inelastic scattering of He atoms from the left-angle 110 right-angle NaI(001) surface has been used to obtain the acoustic S 1 Rayleigh mode, the S 6 longitudinal mode, and the S 8 crossing mode, however, no gap S 4 optical mode was seen. The results compare favorably with reported theoretical models employing both slab calculations and the Green's function method thus indicating that bulk parameters and the shell model go a long way in explaining most of the observations

Structure and energetics of bimetallic surface confined alloys

Energy Technology Data Exchange (ETDEWEB)

Bergbreiter, Andreas; Roetter, Ralf T.; Engstfeld, Albert K.; Hoster, Harry E.; Behm, R. Juergen [Institute of Surface Chemistry and Catalysis, Ulm University (Germany); Gross, Axel [Institute for Theoretical Chemistry, Ulm University (Germany)

2009-07-01

The atomic distribution in a number of A{sub x}B{sub 1-x}/B type surface alloys was determined by STM imaging with chemical contrast and statistically evaluated. Whereas in the systems Au{sub x}Pt{sub 1-x}/Pt(111), Ag{sub x}Pt{sub 1-x}/Pt(111), and Pd{sub x}Ru{sub 1-x}/Ru(0001) we find preferences for larger homoatomic aggregates, the atom distribution in Pt{sub x}Ru{sub 1-x}/Ru(0001) and Ag{sub x}Pd{sub 1-x}/Pd(111) is very close to a random one[1]. In Ag{sub x}Pd{sub 1-x}/Pd(111), our data show a small tendency towards clustering for x{sub Ag}<0.5, whereas at x{sub Ag}>0.5 this is reversed to a slight preference for heteroatomic neighborhoods. Based on these experimental results, we have derived effective cluster interaction energies for all surface alloys. These allow us to calculate phase diagrams for the surface alloys that we compare to predictions from theoretical work and to the behaviour of the corresponding bulk systems. We also discuss in how far the different atom distributions affect chemical and catalytic properties of the surface alloys.

Atomic-scale luminescence measurement and theoretical analysis unveiling electron energy dissipation at a p-type GaAs(110) surface

International Nuclear Information System (INIS)

Imada, Hiroshi; Miwa, Kuniyuki; Jung, Jaehoon; Shimizu, Tomoko K; Kim, Yousoo; Yamamoto, Naoki

2015-01-01

Luminescence of p-type GaAs was induced by electron injection from the tip of a scanning tunnelling microscope into a GaAs(110) surface. Atomically-resolved photon maps revealed a significant reduction in luminescence intensity at surface electronic states localized near Ga atoms. Theoretical analysis based on first principles calculations and a rate equation approach was performed to describe the perspective of electron energy dissipation at the surface. Our study reveals that non-radiative recombination through the surface states (SS) is a dominant process for the electron energy dissipation at the surface, which is suggestive of the fast scattering of injected electrons into the SS. (paper)

Effect of surface pretreatment on interfacial chemical bonding states of atomic layer deposited ZrO2 on AlGaN

International Nuclear Information System (INIS)

Ye, Gang; Arulkumaran, Subramaniam; Ng, Geok Ing; Li, Yang; Ang, Kian Siong; Wang, Hong; Ng, Serene Lay Geok; Ji, Rong; Liu, Zhi Hong

2015-01-01

Atomic layer deposition (ALD) of ZrO 2 on native oxide covered (untreated) and buffered oxide etchant (BOE) treated AlGaN surface was analyzed by utilizing x-ray photoelectron spectroscopy (XPS) and high-resolution transmission electron microscopy. Evidenced by Ga–O and Al–O chemical bonds by XPS, parasitic oxidation during deposition is largely enhanced on BOE treated AlGaN surface. Due to the high reactivity of Al atoms, more prominent oxidation of Al atoms is observed, which leads to thicker interfacial layer formed on BOE treated surface. The results suggest that native oxide on AlGaN surface may serve as a protecting layer to inhibit the surface from further parasitic oxidation during ALD. The findings provide important process guidelines for the use of ALD ZrO 2 and its pre-ALD surface treatments for high-k AlGaN/GaN metal–insulator–semiconductor high electron mobility transistors and other related device applications

Electron mobility on the surface of liquid Helium: influence of surface level atoms and depopulation of lowest subbands

International Nuclear Information System (INIS)

Grigoriev, P. D.; Dyugaev, A. M.; Lebedeva, E. V.

2008-01-01

The temperature dependence of electron mobility is examined. We calculate the contribution to the electron scattering rate from the surface level atoms (SLAs), proposed in [10]. This contribution is substantial at low temperatures T < 0.5, when the He vapor concentration is exponentially small. We also study the effect of depopulation of the lowest energy subband, which leads to an increase in the electron mobility at high temperature. The results explain certain long-standing discrepancies between the existing theory and experiment on electron mobility on the surface of liquid helium

High energy-intensity atomic oxygen beam source for low earth orbit materials degradation studies

International Nuclear Information System (INIS)

Cross, J.B.; Blais, N.C.

1988-01-01

A high intensity (10 19 O-atoms/s-sr) high energy (5 eV) source of oxygen atoms has been developed that produces a total fluence of 10 22 O-atoms/cm 2 in less than 100 hours of continuous operation at a distance of 15 cm from the source. The source employs a CW CO 2 laser sustained discharge to form a high temperature (15,000 K) plasma in the throat of a 0.3-mm diameter nozzle using 3--8 atmospheres of rare gas/O 2 mixtures. Visible and infrared photon flux levels of 1 watt/cm 2 have been measured 15 cm downstream of the source while vacuum UV (VUV) fluxes are comparable to that measured in low earth orbit. The reactions of atomic oxygen with kapton, Teflon, silver, and various coatings have been studied. The oxidation of kapton (reaction efficiency = 3 /times/ 10/sup /minus/24/ cm /+-/ 50%) has an activation energy of 0.8 Kcal/mole over the temperature range of 25/degree/C to 100/degree/C at a beam energy of 1.5 eV and produces low molecular weight gas phase reaction products (H 2 O, NO, CO 2 ). Teflon reacts with ∼0.1--0.2 efficiency to that of kapton at 25/degree/C and both surfaces show a rug-like texture after exposure to the O-atom beam. Angular scattering distribution measurements of O-atoms show a near cosine distribution from reactive surfaces indicating complete accommodation of the translational energy with the surface while a nonreactive surface (nickel oxide) shows specular-like scattering with 50% accommodation of the translational energy with the surface. A technique for simple on orbit chemical experiments using resistance measurements of coated silver strips is described. 9 figs

Topography and Mechanical Property Mapping of International Simple Glass Surfaces with Atomic Force Microscopy

Energy Technology Data Exchange (ETDEWEB)

Pierce, Eric M [ORNL

2014-01-01

Quantitative Nanomechanical Peak Force (PF-QNM) TappingModeTM atomic force microscopy measurements are presented for the first time on polished glass surfaces. The PF-QNM technique allows for topography and mechanical property information to be measured simultaneously at each pixel. Results for the international simple glass which represents a simplified version of SON68 glass suggests an average Young s modulus of 78.8 15.1 GPa is within the experimental error of the modulus measured for SON68 glass (83.6 2 GPa) with conventional approaches. Application of the PF-QNM technique will be extended to in situ glass corrosion experiments with the goal of gaining atomic-scale insights into altered layer development by exploiting the mechanical property differences that exist between silica gel (e.g., altered layer) and pristine glass surface.

Three dimensional classical theory of rainbow scattering of atoms from surfaces

International Nuclear Information System (INIS)

Pollak, Eli; Miret-Artes, Salvador

2010-01-01

Graphical abstract: In this work, we extend to three dimensions our previous stochastic classical theory on surface rainbow scattering. The stochastic phonon bath is modeled in terms of linear coupling of the phonon modes to the motion of the scattered particle. We take into account the three polarizations of the phonons. Closed formulae are derived for the angular and energy loss distributions. They are readily implemented when assuming that the vertical interaction with the surface is described by a Morse potential. The hard wall limit of the theory is derived and applied to some model corrugated potentials. We find that rainbow structure of the scattered angular distribution reflects the underlying symmetries of the surface. We also distinguish between 'normal rainbows' and 'super rainbows'. The latter occur when the two eigenvalues of the Hessian of the corrugation function vanish simultaneously. - Abstract: In this work, we extend to three dimensions our previous stochastic classical theory on surface rainbow scattering. The stochastic phonon bath is modeled in terms of linear coupling of the phonon modes to the motion of the scattered particle. We take into account the three polarizations of the phonons. Closed formulae are derived for the angular and energy loss distributions. They are readily implemented when assuming that the vertical interaction with the surface is described by a Morse potential. The hard wall limit of the theory is derived and applied to some model corrugated potentials. We find that rainbow structure of the scattered angular distribution reflects the underlying symmetries of the surface. We also distinguish between 'normal rainbows' and 'super rainbows'. The latter occur when the two eigenvalues of the Hessian of the corrugation function vanish simultaneously.

Computer simulation of electronic excitation in atomic collision cascades

Energy Technology Data Exchange (ETDEWEB)

Duvenbeck, A.

2007-04-05

The impact of an keV atomic particle onto a solid surface initiates a complex sequence of collisions among target atoms in a near-surface region. The temporal and spatial evolution of this atomic collision cascade leads to the emission of particles from the surface - a process usually called sputtering. In modern surface analysis the so called SIMS technology uses the flux of sputtered particles as a source of information on the microscopical stoichiometric structure in the proximity of the bombarded surface spots. By laterally varying the bombarding spot on the surface, the entire target can be scanned and chemically analyzed. However, the particle detection, which bases upon deflection in electric fields, is limited to those species that leave the surface in an ionized state. Due to the fact that the ionized fraction of the total flux of sputtered atoms often only amounts to a few percent or even less, the detection is often hampered by rather low signals. Moreover, it is well known, that the ionization probability of emitted particles does not only depend on the elementary species, but also on the local environment from which a particle leaves the surface. Therefore, the measured signals for different sputtered species do not necessarily represent the stoichiometric composition of the sample. In the literature, this phenomenon is known as the Matrix Effect in SIMS. In order to circumvent this principal shortcoming of SIMS, the present thesis develops an alternative computer simulation concept, which treats the electronic energy losses of all moving atoms as excitation sources feeding energy into the electronic sub-system of the solid. The particle kinetics determining the excitation sources are delivered by classical molecular dynamics. The excitation energy calculations are combined with a diffusive transport model to describe the spread of excitation energy from the initial point of generation. Calculation results yield a space- and time-resolved excitation

Computer simulation of electronic excitation in atomic collision cascades

International Nuclear Information System (INIS)

Duvenbeck, A.

2007-01-01

The impact of an keV atomic particle onto a solid surface initiates a complex sequence of collisions among target atoms in a near-surface region. The temporal and spatial evolution of this atomic collision cascade leads to the emission of particles from the surface - a process usually called sputtering. In modern surface analysis the so called SIMS technology uses the flux of sputtered particles as a source of information on the microscopical stoichiometric structure in the proximity of the bombarded surface spots. By laterally varying the bombarding spot on the surface, the entire target can be scanned and chemically analyzed. However, the particle detection, which bases upon deflection in electric fields, is limited to those species that leave the surface in an ionized state. Due to the fact that the ionized fraction of the total flux of sputtered atoms often only amounts to a few percent or even less, the detection is often hampered by rather low signals. Moreover, it is well known, that the ionization probability of emitted particles does not only depend on the elementary species, but also on the local environment from which a particle leaves the surface. Therefore, the measured signals for different sputtered species do not necessarily represent the stoichiometric composition of the sample. In the literature, this phenomenon is known as the Matrix Effect in SIMS. In order to circumvent this principal shortcoming of SIMS, the present thesis develops an alternative computer simulation concept, which treats the electronic energy losses of all moving atoms as excitation sources feeding energy into the electronic sub-system of the solid. The particle kinetics determining the excitation sources are delivered by classical molecular dynamics. The excitation energy calculations are combined with a diffusive transport model to describe the spread of excitation energy from the initial point of generation. Calculation results yield a space- and time-resolved excitation

Electron-induced desorption of europium atoms from oxidized tungsten surface: concentration dependence of low-energy peak

CERN Document Server

Davydov, S Y

2002-01-01

One discusses nature of electron induced desorption of Eu sup 0 europium atoms under E sub e irradiating electron low-energies (approx 30 eV) and peculiarities of yield dependence of Eu sup 0 atoms on their concentration at oxidized tungsten surface. Primary act of vacancy origination in europium adatom inner 5p-shell turned to be the determining stage. Evaluations have shown that just the first of two possible scenarios of ionization (electron intra-atomic to Eu adatom external quasi-level or realise of knocked out electron into vacuum) leads to Eu sup 0 desorption. One determined concentration threshold for yield of Eu sup 0 atoms

On mechanism of low-energy heavy ions scattering on a target surface with small atomic mass

Energy Technology Data Exchange (ETDEWEB)

Umarov, F.F. E-mail: farid1945@yahoo.com; Bazarbaev, N.N.; Kudryashova, L.B.; Krylov, N.M

2002-11-01

In the present work, an experimental study of low-energy (E{sub 0}=20-500 eV) heavy Cs{sup +} ions scattering on target surfaces with small atomic masses (Al, Si, Ni) has been performed for more accurate definition of mechanism of scattering and evaluation of an opportunity for use of heavy ions scattering as a tool of surface layer analysis. It is shown that the dependence of the relative energies of scattered ions versus the initial energy E/E{sub 0} (E{sub 0}) for Si (E{sub b}=4.64 eV/atom) and Ni (E{sub b}=4.43 eV/atom) approximately coincide despite the fact that the mass of Ni atom is twice as large as that of the Si atom mass. At the same time their binding energies E{sub b} are approximately equal to each other. It is found that the scattering angles of Cs{sup +} ions considerably exceed a limiting scattering angle {theta}{sub lim} in a single collision. It has been established that the scattering of low-energy heavy ions by light targets is described by a non-binary mechanism of many-particle interactions (simultaneous ion interaction with several target atoms). It has been shown that during the many-particle interactions the structure of energy spectra disappears; high relative energy of scattering ions and their dependence on energy of bombardment is observed. It has been found that the energy of scattered ions depends on binding energy, melting temperature and packing density of target atoms.

Toward a Rigorous Definition of a Strength of Any Interaction Between Bader's Atomic Basins.

Science.gov (United States)

Ananyev, Ivan V; Karnoukhova, Valentina A; Dmitrienko, Artem O; Lyssenko, Konstantin A

2017-06-15

Strength of interaction between Bader's atomic basins, enclosed by zero-flux surfaces of electron distribution, was proposed to be a measure of elastic deformation of an interaction. The set containing 53 atomic aggregate and covering all range of interaction strength (from van der Waals interactions to triple covalent bonds) was calculated by DFT and perturbation theory methods. Further analysis was performed to seek correlations between various local quantities based on electron density and effective force constants of stretching diatomic vibrations. The linear trend between effective force constants and the potential energy density at the (3, -1) critical point of electron distribution was found. This correlation was improved by the integration of the potential energy density over an interbasin zero-flux surface of electron density. Simple mechanical explanation of established trends is presented. The correlations can be further used to at least semiquantitatively compare any pair of interactions between Bader's atomic basins.

Probing Field Distributions on Waveguide Structures with an Atomic Force/Photon Scanning Tunneling Microscope

NARCIS (Netherlands)

Borgonjen, E.G.; Borgonjen, E.G.; Moers, M.H.P.; Moers, M.H.P.; Ruiter, A.G.T.; van Hulst, N.F.

1995-01-01

A 'stand-alone' Photon Scanning Tunneling Microscope combined with an Atomic force Microscope, using a micro-fabricated silicon-nitride probe, is applied to the imaging of field distribution in integrated optical ridge waveguides. The electric field on the waveguide is locally probed by coupling to

Atomistics of Ge deposition on Si(100) by atomic layer epitaxy.

Science.gov (United States)

Lin, D S; Wu, J L; Pan, S Y; Chiang, T C