WorldWideScience

Sample records for surface atom vibrations

  1. 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)

  2. Spatial spectrograms of vibrating atomic force microscopy cantilevers coupled to sample surfaces

    International Nuclear Information System (INIS)

    Wagner, Ryan; Raman, Arvind; Proksch, Roger

    2013-01-01

    Many advanced dynamic Atomic Force Microscopy (AFM) techniques such as contact resonance, force modulation, piezoresponse force microscopy, electrochemical strain microscopy, and AFM infrared spectroscopy exploit the dynamic response of a cantilever in contact with a sample to extract local material properties. Achieving quantitative results in these techniques usually requires the assumption of a certain shape of cantilever vibration. We present a technique that allows in-situ measurements of the vibrational shape of AFM cantilevers coupled to surfaces. This technique opens up unique approaches to nanoscale material property mapping, which are not possible with single point measurements alone

  3. PREFACE: Vibrations at surfaces Vibrations at surfaces

    Science.gov (United States)

    Rahman, Talat S.

    2011-12-01

    This special issue is dedicated to the phenomenon of vibrations at surfaces—a topic that was indispensible a couple of decades ago, since it was one of the few phenomena capable of revealing the nature of binding at solid surfaces. For clean surfaces, the frequencies of modes with characteristic displacement patterns revealed how surface geometry, as well as the nature of binding between atoms in the surface layers, could be different from that in the bulk solid. Dispersion of the surface phonons provided further measures of interatomic interactions. For chemisorbed molecules on surfaces, frequencies and dispersion of the vibrational modes were also critical for determining adsorption sites. In other words, vibrations at surfaces served as a reliable means of extracting information about surface structure, chemisorption and overlayer formation. Experimental techniques, such as electron energy loss spectroscopy and helium-atom-surface scattering, coupled with infra-red spectroscopy, were continually refined and their resolutions enhanced to capture subtleties in the dynamics of atoms and molecules at surfaces. Theoretical methods, whether based on empirical and semi-empirical interatomic potential or on ab initio electronic structure calculations, helped decipher experimental observations and provide deeper insights into the nature of the bond between atoms and molecules in regions of reduced symmetry, as encountered on solid surfaces. Vibrations at surfaces were thus an integral part of the set of phenomena that characterized surface science. Dedicated workshops and conferences were held to explore the variety of interesting and puzzling features revealed in experimental and theoretical investigations of surface vibrational modes and their dispersion. One such conference, Vibrations at Surfaces, first organized by Harald Ibach in Juelich in 1980, continues to this day. The 13th International Conference on Vibrations at Surfaces was held at the University of

  4. Neutron Diffraction Studies of the Atomic Vibrations of Bulk and Surface Atoms of Nanocrystalline SiC

    Science.gov (United States)

    Stelmakh, S.; Grzanka, E.; Zhao, Y.; Palosz, W.; Palosz, B.

    2004-01-01

    Thermal atomic motions of nanocrystalline Sic were characterized by two temperature atomic factors B(sub core), and B(sub shell). With the use of wide angle neutron diffraction data it was shown that at the diffraction vector above 15A(exp -1) the Wilson plots gives directly the temperature factor of the grain interior (B(sub core)). At lower Q values the slope of the Wilson plot provides information on the relative amplitudes of vibrations of the core and shell atoms.

  5. 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

  6. 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

  7. Spreading and atomization of droplets on a vibrating surface in a standing pressure field

    Science.gov (United States)

    Deepu, P.; Basu, Saptarshi; Saha, Abhishek; Kumar, Ranganathan

    2012-10-01

    We report the first observation and analytical model of deformation and spreading of droplets on a vibrating surface under the influence of an ultrasonic standing pressure field. The standing wave allows the droplet to spread, and the spreading rate varies inversely with viscosity. In low viscosity droplets, the synergistic effect of radial acoustic force and the transducer surface acceleration also leads to capillary waves. These unstable capillary modes grow to cause ultimate disintegration into daughter droplets. We find that using nanosuspensions, spreading and disintegration can be prevented by suppressing the development of capillary modes and subsequent break-up.

  8. Helium atom scattering from surfaces

    CERN Document Server

    1992-01-01

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

  9. Vibration dynamics of single atomic nanocontacts

    International Nuclear Information System (INIS)

    Khater, A; Bourahla, B; Tigrine, R

    2007-01-01

    The motivation for this work is to introduce a model for an atomic nanocontact, whereby its mechanical properties can be analysed via the local spectra. The model system consists of two sets of triple parallel semi-infinite atomic chains joined by a single atom in between. We calculate the vibration spectra and the local densities of vibration states, in the harmonic approximation, for the irreducible set of sites that constitute the nanocontact domain. The nanocontact observables are numerically calculated for different cases of elastic hardening and softening, to investigate how the local dynamics can respond to changes in the microscopic environment on the domain. We have also calculated the phonon scattering and coherent conductance at the nanocontact, derived in a Landauer-Buettiker matrix approach. The analysis of the spectra, of the densities of vibration states, and of the phonon conductance, identifies characteristic features and demonstrates the central role of a core subset of sites in the nanocontact domain

  10. Atom-surface potentials and atom interferometry

    International Nuclear Information System (INIS)

    Babb, J.F.

    1998-01-01

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

  11. Vibration spectra of single atomic nanocontacts

    International Nuclear Information System (INIS)

    Bourahla, B; Khater, A; Rafil, O; Tigrine, R

    2006-01-01

    This paper introduces a simple model for an atomic nanocontact, where its mechanical properties are analysed by calculating numerically the local spectral properties at the contact atom and the nearby atoms. The standard methodology for calculating phonon spectral densities is extended to enable the calculation of localized contact modes and local density of states (DOS). The model system considered for the nanocontact consists of two sets of triple parallel semi-infinite atomic chains joined by a single atom in between. The matching method is used, in the harmonic approximation, to calculate the local Green's functions for the irreducible set of sites that constitute the inhomogeneous nanocontact domain. The Green's functions yield the vibration spectra and the DOS for the atomic sites. These are numerically calculated for different cases of elastic hardening and softening of the nanocontact domain. The purpose is to investigate how the local dynamics respond to local changes in the elastic environment. The analysis of the spectra and of the DOS identifies characteristic features and demonstrates the central role of a core subset of these sites for the dynamics of the nanocontact. The system models a situation which may be appropriate for contact atomic force microscopy

  12. A New Global Potential Energy Surface for the Hydroperoxyl Radical, HO2: Reaction Coefficients for H + O2 and Vibrational Splittings for H Atom Transfer

    Science.gov (United States)

    Dateo, Christopher E.; Arnold, James O. (Technical Monitor)

    1994-01-01

    A new analytic global potential energy surface describing the hydroperoxyl radical system H((sup 2)S) + O2(X (sup 3)Sigma((sup -)(sub g))) (reversible reaction) HO2 ((X-tilde) (sup 2)A'') (reversible reaction) O((sup 3)P) + O H (X (sup 2)Pi) has been fitted using the ab initio complete active space SCF (self-consistent-field)/externally contracted configuration interaction (CASSCF/CCI) energy calculations of Walch and Duchovic. Results of quasiclassical trajectory studies to determine the rate coefficients of the forward and reverse reactions at combustion temperatures will be presented. In addition, vibrational energy levels were calculated using the quantum DVR-DGB (discrete variable representation-distributed Gaussian basis) method and the splitting due to H atom migration is investigated. The material of the proposed presentation was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.

  13. Characterization of the molecular structure and mechanical properties of polymer surfaces and protein/polymer interfaces by sum frequency generation vibrational spectroscopy and atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Koffas, Telly Stelianos [Univ. of California, Berkeley, CA (United States)

    2004-01-01

    Sum frequency generation (SFG) vibrational spectroscopy, atomic force microscopy (AFM), and other complementary surface-sensitive techniques have been used to study the surface molecular structure and surface mechanical behavior of biologically-relevant polymer systems. SFG and AFM have emerged as powerful analytical tools to deduce structure/property relationships, in situ, for polymers at air, liquid and solid interfaces. The experiments described in this dissertation have been performed to understand how polymer surface properties are linked to polymer bulk composition, substrate hydrophobicity, changes in the ambient environment (e.g., humidity and temperature), or the adsorption of macromolecules. The correlation of spectroscopic and mechanical data by SFG and AFM can become a powerful methodology to study and engineer materials with tailored surface properties. The overarching theme of this research is the interrogation of systems of increasing structural complexity, which allows us to extend conclusions made on simpler model systems. We begin by systematically describing the surface molecular composition and mechanical properties of polymers, copolymers, and blends having simple linear architectures. Subsequent chapters focus on networked hydrogel materials used as soft contact lenses and the adsorption of protein and surfactant at the polymer/liquid interface. The power of SFG is immediately demonstrated in experiments which identify the chemical parameters that influence the molecular composition and ordering of a polymer chain's side groups at the polymer/air and polymer/liquid interfaces. In general, side groups with increasingly greater hydrophobic character will be more surface active in air. Larger side groups impose steric restrictions, thus they will tend to be more randomly ordered than smaller hydrophobic groups. If exposed to a hydrophilic environment, such as water, the polymer chain will attempt to orient more of its hydrophilic groups to

  14. Report of workshop on vibration related to fluid in atomic energy field. 4

    International Nuclear Information System (INIS)

    1993-01-01

    This is the fourth workshop on the vibration related to fluid in atomic energy field of Yayoi research group. This time, two topics were taken up. One is edgetone phenomena and the liquid surface vibration phenomena due to flow. Another is the introduction of the experience in light water reactors. The workshop was held on August 30 and 31, 1993 at Nuclear Engineering Research Laboratory, University of Tokyo. At the workshop, lectures were given on the mechanism of occurrence of edgetone, the theoretical analysis of edgetone and edgenoise, the self-excited vibration of free liquid surface due to vertical plane jet and vertical cylindrical jet, the research on flow instability phenomena in parallel loop system, the irregular vibration behavior of U-shaped tubes excited by flow, the research on the vibration of cyclindrical weir due to fluid discharge, the examples of the vibration related to fluid in LWRs, the estimation of fatigue phenomena in bearing rings, the vibration of rotary vanes and verifying test, the analysis of flow in isolated phase bus plate vane and the measurement of velocity distribution, flow in piping and the behavior of valve vibration, the condition for the occurrence of flow vibration in the main steam separation valve of BWR, the vibration of piping due to orifice, the analysis of flow in two-dimensional vibrating cascade, and the subjects of fluid vibration assessment in atomic energy. (K.I.)

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

    International Nuclear Information System (INIS)

    Jiang, Qing-Tang.

    1992-01-01

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

  16. The Effect of Vibration Characteristics on the Atomization Rate in a Micro-Tapered Aperture Atomizer

    OpenAIRE

    Qiufeng Yan; Jianhui Zhang; Jun Huang; Ying Wang

    2018-01-01

    Because little is known about the atomization theory of a micro-tapered aperture atomizer, we investigated the vibration characteristics of this type of atomizer. The atomization mechanism of a micro-tapered aperture atomizer was described, and the atomization rate equation was deduced. As observed via microscopy, the angle of the micro-tapered aperture changes with the applied voltage, which proved the existence of a dynamic cone angle. The forward and reverse atomization rates were measured...

  17. In Situ Adsorption Studies at the Solid/Liquid Interface: Characterization of Biological Surfaces and Interfaces Using Sum Frequency Generation Vibrational Spectroscopy, Atomic Force Microscopy, and Quartz Crystal Microbalance

    International Nuclear Information System (INIS)

    Phillips, D.C.

    2006-01-01

    Sum frequency generation (SFG) vibrational spectroscopy, atomic force microscopy (AFM), and quartz crystal microbalance (QCM) have been used to study the molecular surface structure, surface topography and mechanical properties, and quantitative adsorbed amount of biological molecules at the solid-liquid interface. The molecular-level behavior of designed peptides adsorbed on hydrophobic polystyrene and hydrophilic silica substrates has been examined as a model of protein adsorption on polymeric biomaterial surfaces. Proteins are such large and complex molecules that it is difficult to identify the features in their structure that lead to adsorption and interaction with solid surfaces. Designed peptides which possess secondary structure provide simple model systems for understanding protein adsorption. Depending on the amino acid sequence of a peptide, different secondary structures (α-helix and β-sheet) can be induced at apolar (air/liquid or air/solid) interfaces. Having a well-defined secondary structure allows experiments to be carried out under controlled conditions, where it is possible to investigate the affects of peptide amino acid sequence and chain length, concentration, buffering effects, etc. on adsorbed peptide structure. The experiments presented in this dissertation demonstrate that SFG vibrational spectroscopy can be used to directly probe the interaction of adsorbing biomolecules with a surface or interface. The use of well designed model systems aided in isolation of the SFG signal of the adsorbing species, and showed that surface functional groups of the substrate are sensitive to surface adsorbates. The complementary techniques of AFM and QCM allowed for deconvolution of the effects of surface topography and coverage from the observed SFG spectra. Initial studies of biologically relevant surfaces are also presented: SFG spectroscopy was used to study the surface composition of common soil bacteria for use in bioremediation of nuclear waste

  18. In Situ Adsorption Studies at the Solid/Liquid Interface:Characterization of Biological Surfaces and Interfaces Using SumFrequency Generation Vibrational Spectroscopy, Atomic Force Microscopy,and Quartz Crystal Microbalance

    Energy Technology Data Exchange (ETDEWEB)

    Phillips, Diana Christine [Univ. of California, Berkeley, CA (United States)

    2006-01-01

    Sum frequency generation (SFG) vibrational spectroscopy, atomic force microscopy (AFM), and quartz crystal microbalance (QCM) have been used to study the molecular surface structure, surface topography and mechanical properties, and quantitative adsorbed amount of biological molecules at the solid-liquid interface. The molecular-level behavior of designed peptides adsorbed on hydrophobic polystyrene and hydrophilic silica substrates has been examined as a model of protein adsorption on polymeric biomaterial surfaces. Proteins are such large and complex molecules that it is difficult to identify the features in their structure that lead to adsorption and interaction with solid surfaces. Designed peptides which possess secondary structure provide simple model systems for understanding protein adsorption. Depending on the amino acid sequence of a peptide, different secondary structures (α-helix and β-sheet) can be induced at apolar (air/liquid or air/solid) interfaces. Having a well-defined secondary structure allows experiments to be carried out under controlled conditions, where it is possible to investigate the affects of peptide amino acid sequence and chain length, concentration, buffering effects, etc. on adsorbed peptide structure. The experiments presented in this dissertation demonstrate that SFG vibrational spectroscopy can be used to directly probe the interaction of adsorbing biomolecules with a surface or interface. The use of well designed model systems aided in isolation of the SFG signal of the adsorbing species, and showed that surface functional groups of the substrate are sensitive to surface adsorbates. The complementary techniques of AFM and QCM allowed for deconvolution of the effects of surface topography and coverage from the observed SFG spectra. Initial studies of biologically relevant surfaces are also presented: SFG spectroscopy was used to study the surface composition of common soil bacteria for use in bioremediation of nuclear waste.

  19. The Effect of Vibration Characteristics on the Atomization Rate in a Micro-Tapered Aperture Atomizer.

    Science.gov (United States)

    Yan, Qiufeng; Zhang, Jianhui; Huang, Jun; Wang, Ying

    2018-03-21

    Because little is known about the atomization theory of a micro-tapered aperture atomizer, we investigated the vibration characteristics of this type of atomizer. The atomization mechanism of a micro-tapered aperture atomizer was described, and the atomization rate equation was deduced. As observed via microscopy, the angle of the micro-tapered aperture changes with the applied voltage, which proved the existence of a dynamic cone angle. The forward and reverse atomization rates were measured at various voltages, and the influence of the micro-tapered aperture and its variation on the atomization rate was characterized. The resonance frequency of the piezoelectric vibrator was obtained using a laser vibrometer, and the atomization rates were measured at each resonance frequency. From experiments, we found that the atomization rates at the first five resonance frequencies increased as the working frequency increased. At the fifth resonance frequency (121.1 kHz), the atomization rate was maximized (0.561 mL/min), and at the sixth resonance frequency (148.3 kHz), the atomization rate decreased significantly (0.198 mL/min). The experimental results show that the vibration characteristics of the piezoelectric vibrator have a relatively strong impact on the atomization rate. This research is expected to contribute to the manufacture of micro-tapered aperture atomizers.

  20. The Effect of Vibration Characteristics on the Atomization Rate in a Micro-Tapered Aperture Atomizer

    Directory of Open Access Journals (Sweden)

    Qiufeng Yan

    2018-03-01

    Full Text Available Because little is known about the atomization theory of a micro-tapered aperture atomizer, we investigated the vibration characteristics of this type of atomizer. The atomization mechanism of a micro-tapered aperture atomizer was described, and the atomization rate equation was deduced. As observed via microscopy, the angle of the micro-tapered aperture changes with the applied voltage, which proved the existence of a dynamic cone angle. The forward and reverse atomization rates were measured at various voltages, and the influence of the micro-tapered aperture and its variation on the atomization rate was characterized. The resonance frequency of the piezoelectric vibrator was obtained using a laser vibrometer, and the atomization rates were measured at each resonance frequency. From experiments, we found that the atomization rates at the first five resonance frequencies increased as the working frequency increased. At the fifth resonance frequency (121.1 kHz, the atomization rate was maximized (0.561 mL/min, and at the sixth resonance frequency (148.3 kHz, the atomization rate decreased significantly (0.198 mL/min. The experimental results show that the vibration characteristics of the piezoelectric vibrator have a relatively strong impact on the atomization rate. This research is expected to contribute to the manufacture of micro-tapered aperture atomizers.

  1. Vibrations of alkali metal overlayers on metal surfaces

    International Nuclear Information System (INIS)

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

    2008-01-01

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

  2. Surface Acoustic Wave (SAW Vibration Sensors

    Directory of Open Access Journals (Sweden)

    Jerzy Filipiak

    2011-12-01

    Full Text Available In the paper a feasibility study on the use of surface acoustic wave (SAW vibration sensors for electronic warning systems is presented. The system is assembled from concatenated SAW vibration sensors based on a SAW delay line manufactured on a surface of a piezoelectric plate. Vibrations of the plate are transformed into electric signals that allow identification of the sensor and localization of a threat. The theoretical study of sensor vibrations leads us to the simple isotropic model with one degree of freedom. This model allowed an explicit description of the sensor plate movement and identification of the vibrating sensor. Analysis of frequency response of the ST-cut quartz sensor plate and a damping speed of its impulse response has been conducted. The analysis above was the basis to determine the ranges of parameters for vibrating plates to be useful in electronic warning systems. Generally, operation of electronic warning systems with SAW vibration sensors is based on the analysis of signal phase changes at the working frequency of delay line after being transmitted via two circuits of concatenated four-terminal networks. Frequencies of phase changes are equal to resonance frequencies of vibrating plates of sensors. The amplitude of these phase changes is proportional to the amplitude of vibrations of a sensor plate. Both pieces of information may be sent and recorded jointly by a simple electrical unit.

  3. Cold atoms close to surfaces

    DEFF Research Database (Denmark)

    Krüger, Peter; Wildermuth, Stephan; Hofferberth, Sebastian

    2005-01-01

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

  4. 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

  5. Friction of atomically stepped surfaces

    NARCIS (Netherlands)

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

    2017-01-01

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

  6. Surface Vibration Reconstruction using Inverse Numerical Acoustics

    Directory of Open Access Journals (Sweden)

    F. Martinus

    2003-05-01

    Full Text Available This paper explores the use of inverse numerical acoustics to reconstruct the surface vibration of a noise source. Inverse numerical acoustics is mainly used for source identification. This approach uses the measured sound pressure at a set of field points and the Helmholtz integral equation to reconstruct the normal surface velocity. The number of sound pressure measurements is considerably less than the number of surface vibration nodes. An overview of inverse numerical acoustics is presented and compared with other holography techniques such as nearfield acoustical holography and the Helmholtz equation least squares method. In order to obtain an acceptable reproduction of the surface vibration, several critical factors such as the field point selection and the effect of experimental errors have to be handled properly. Other practical considerations such as the use of few measured velocities and regularization techniques will also be presented. Examples will include a diesel engine, a transmission housing and an engine cover.

  7. Vibrationally Driven Hydrogen Abstraction by the Bromine Atom from Cyclohexane

    Science.gov (United States)

    Preston, Thomas J.; Shaloski, Michael A.; Crim, F. Fleming

    2012-06-01

    Using ultrafast pump-probe spectroscopy, we study vibrationally driven bimolecular chemistry in the condensed phase. Our current focus is on the abstraction of hydrogen by the bromine atom from cyclohexane. This reaction has a barrier close in energy to that of a C-H stretch and also avoids isomer and complex complications seen in other systems. We produce bromine atoms using 400 nm photolysis of Br_2 and explore the influence of C-H excitation on the abstraction reaction in solution. We present here preliminary results of experiments probing the production of HBr and loss of bromine atoms through the use of infrared probing of the HBr fundamental and visible probing of the charge transfer transition of the cyclohexane and bromine atom complex.

  8. Atomic Manipulation on Metal Surfaces

    Science.gov (United States)

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

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

  9. Localized Surface Plasmons in Vibrating Graphene Nanodisks

    DEFF Research Database (Denmark)

    Wang, Weihua; Li, Bo-Hong; Stassen, Erik

    2016-01-01

    in graphene disks have the additional benefit to be highly tunable via electrical stimulation. Mechanical vibrations create structural deformations in ways where the excitation of localized surface plasmons can be strongly modulated. We show that the spectral shift in such a scenario is determined...... by a complex interplay between the symmetry and shape of the modal vibrations and the plasmonic mode pattern. Tuning confined modes of light in graphene via acoustic excitations, paves new avenues in shaping the sensitivity of plasmonic detectors, and in the enhancement of the interaction with optical emitters...

  10. Vibration of Piezoelectric Nanowires Including Surface Effects

    Directory of Open Access Journals (Sweden)

    R. Ansari

    2014-04-01

    Full Text Available In this paper, surface and piezoelectric effects on the vibration behavior of nanowires (NWs are investigated by using a Timoshenko beam model. The electric field equations and the governing equations of motion for the piezoelectric NWs are derived with the consideration of surface effects. By the exact solution of the governing equations, an expression for the natural frequencies of NWs with simply-supported boundary conditions is obtained. The effects of piezoelectricity and surface effects on the vibrational behavior of Timoshenko NWs are graphically illustrated. A comparison is also made between the predictions of Timoshenko beam model and those of its Euler-Bernoulli counterpart. Additionally, the present results are validated through comparison with the available data in the literature.

  11. Photodesorption of Na atoms from rough Na surfaces

    DEFF Research Database (Denmark)

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

    1997-01-01

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

  12. Photodesorption of Na atoms from rough Na surfaces

    DEFF Research Database (Denmark)

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

    1997-01-01

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

  13. Expansion Hamiltonian model for a diatomic molecule adsorbed on a surface: Vibrational states of the CO/Cu(100) system including surface vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Meng, Qingyong, E-mail: mengqingyong@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Zhongshan Road 457, 116023 Dalian (China); Meyer, Hans-Dieter, E-mail: hans-dieter.meyer@pci.uni-heidelberg.de [Theoretische Chemie, Physikalisch-Chemisches Institut, Ruprecht-Karls Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany)

    2015-10-28

    Molecular-surface studies are often done by assuming a corrugated, static (i.e., rigid) surface. To be able to investigate the effects that vibrations of surface atoms may have on spectra and cross sections, an expansion Hamiltonian model is proposed on the basis of the recently reported [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] SAP potential energy surface (PES), which was built for the CO/Cu(100) system with a rigid surface. In contrast to other molecule-surface coupling models, such as the modified surface oscillator model, the coupling between the adsorbed molecule and the surface atoms is already included in the present expansion SAP-PES model, in which a Taylor expansion around the equilibrium positions of the surface atoms is performed. To test the quality of the Taylor expansion, a direct model, that is avoiding the expansion, is also studied. The latter, however, requests that there is only one movable surface atom included. On the basis of the present expansion and direct models, the effects of a moving top copper atom (the one to which CO is bound) on the energy levels of a bound CO/Cu(100) system are studied. For this purpose, the multiconfiguration time-dependent Hartree calculations are carried out to obtain the vibrational fundamentals and overtones of the CO/Cu(100) system including a movable top copper atom. In order to interpret the results, a simple model consisting of two coupled harmonic oscillators is introduced. From these calculations, the vibrational levels of the CO/Cu(100) system as function of the frequency of the top copper atom are discussed.

  14. PREFACE: Atom-surface scattering Atom-surface scattering

    Science.gov (United States)

    Miret-Artés, Salvador

    2010-08-01

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

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

    Science.gov (United States)

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

    2011-06-30

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

  16. Vibrational deactivation and atom exchange in O(3P)+CO(X 1Σ+) collisions

    International Nuclear Information System (INIS)

    Kelley, J.D.; Thommarson, R.L.

    1977-01-01

    A quasiclassical Monte Carlo averaged trajectory study of the ground-state O, CO collision system is presented. An ''effective'' adiabatic potential surface is constructed using pertinent theoretical and experimental data. Vibrational deactivation rates for CO(v=1, 3) and atom exchange rates for CO(v=0, 1, 3) are calculated and compared with experimental data. The high-temperature (400 K< T<2000 K) and low-temperature (270 K< T<400 K) CO deactivation data, and the low-temperature (300 K< T<400 K) atom exchange data are all fit reasonably well by the calculation. However, comparison of the deactivation data to the atom exchange data suggests that at temperatures below 400 K an additional nonadiabatic mechanism may be contributing to the overall deactivation rate

  17. Hydroxyl molecule vibrational state deactivation with atomic and molecular oxygen in meso-pause region

    International Nuclear Information System (INIS)

    Perminov, V.I.; Semenov, A.I.; Shefov, N.N.

    1998-01-01

    Velocities of multi-quanta vibrational relaxation of hydroxyl excited molecules by collisions with oxygen atoms and molecules are determined. High-altitude distributions of concentrations of atomic oxygen and OH excited molecules, as well as photochemical processes of the OH molecule excitation in the meso-pause area were used for this purpose. Dependences of deactivation velocities for various vibrational levels are presented

  18. Deactivation of Highly Vibrationally Excited OH by O Atoms

    Science.gov (United States)

    Copeland, R. A.; Smith, G. P.; Mlynczak, M. M.; Kalogerakis, K. S.

    2006-12-01

    The hydroxyl radical is a key player in the chemistry and energetics of the middle terrestrial atmosphere, and several studies have investigated energy transfer processes between OH(υ) and atmospheric molecules. Nevertheless, a gap exists in our understanding of its interaction with oxygen atoms. Oxygen atoms are present at about 10% of the oxygen molecule concentration at ~95 km and about 1% at 88 km, so if their rate constant is significantly faster than that of O2 and N2, they will strongly influence the intensity and the vibrational distribution extracted from the OH(υ) emission. We report laboratory measurements of the total removal rate constants of OH(υ = 8, 9) by O(3 P) atoms and preliminary measurements on CO2. These measurements are required so that we can quantify the importance of these collisional processes in the modeling of atmospheric OH emissions and evaluate the chemical heating rate from measurements by the SABER instrument aboard the TIMED satellite. In the experiments, we generate O(3P) and OH(υ) by photodissociation of ozone at 250 nm in a mixture of ozone, nitrogen, hydrogen. The highly excited vibrational levels OH(υ = 7-9) are produced in the reaction of H atoms with ozone that has not been photodissociated. We monitor the temporal evolution of the OH(υ = 8 and 9) population by laser excitation via the \\it B3Σ_u- \\textendash \\it X3Σ_g- (0,9) and (0,8) transitions near 237 nm and 226 nm, respectively, and subsequent detection of visible fluorescence emitted from the \\it B3Σ_u^{- } \\textendash \\it A3Σ_u+ band, an approach developed previously in our laboratory [1]. By controlling the initial conditions of the experiments, we can extract the rate coefficient for OH removal by O atoms in the system. For direct analysis of the OH signal rise to yield accurate rate coefficients an extremely good signal-to-noise-ratio is required. However, a preferred approach involves comparison of the OH signal relative intensity changes when

  19. 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

  20. Nuclear surface vibrations in bag models

    International Nuclear Information System (INIS)

    Tomio, L.

    1984-01-01

    The main difficulties found in the hadron bag models are reviewed from the original version of the MIT bag model. Following, with the aim to answer two of the main difficulties in bag models, viz., the parity and the divergence illness, a dynamical model is presented. In the model, the confinement surface of the quarks (bag) is treated like a real physical object which interacts with the quarks and is exposed to vibrations. The model is applied to the nucleon, being observed that his spectrum, in the first excited levels, can be reproduced with resonable precision and obeying to the correct parity order. In the same way that in a similar work of Brown et al., it is observed to be instrumental the inclusion of the effect due to pions. (L.C.) [pt

  1. The Role of Lattice Vibrations in Adatom Diffusion at Metal Stepped Surfaces

    International Nuclear Information System (INIS)

    Durakanoglu, S.

    2004-01-01

    Diffusion of a single atom on metal surfaces remains a subject of continuing interest in the surface science community because of the important role it plays in several technologically important phenomena such as thin-film and eptaxial growth, catalysis and chemical reactions. Except for a few studies, most of theoretical works, ranging from molecular dynamic simulations to first principle electronic structure calculations, are devoted to determination of the characteristics of the diffusion processes and the energy barriers, neglecting the contribution of lattice vibrations in adatom diffusion. However, in a series of theoretical works on self-diffusion on the flat surfaces of Cu(100), Ag(100) and Ni(100), Ulrike et al.[1-3], showed that the vibrational contributions are important and should be included in any complete description of the temperature dependence of the diffusion coefficient. In this work, it is our aim to examine the role of lattice vibrations in adatom diffusion at stepped surfaces of Cu(100) and Ni(100) within the framework of transition state theory. Ehrlich-Shwoebel energy barriers for an adatom diffusing over a step-edge are calculated through the inclusion of vibrational internal energy. Local vibrational density of states, main ingredient to the vibrational thermodynamic functions, are calculated in the harmonic approximation, using real space Green's function method with the force constants derived from interaction potentials based on the embedded atom method. We emphasize the sensitivity of the local vibrational density of states to the local atomic environment. We, furthermore, discuss the contribution of thermodynamic functions calculated from local vibrational density of states to the prefactors in diffusion coefficient

  2. The vibrational spectrum of the atoms in the grain boundaries of nanocrystalline Pd

    Energy Technology Data Exchange (ETDEWEB)

    Stuhr, U. [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Wipf, H.; Hahn, H. [Technische Hochschule Darmstadt (Germany); Natter, H.; Hemperlmann, R. [Universitaet des Saarlandes, Saarbruecken (Germany); Andersen, K. [Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France)

    1997-09-01

    The vibrational excitations of the atoms in nanocrystalline Pd was investigated by neutron-time-of-flight spectroscopy. Hydrogen was used as a probe for the vibrations in the grain boundaries. The separation between the H and Pd vibrations was done by spin analysis. The results show that in the grain boundary the density of states of low energy excitations ({<=}5 meV) is drastically increased. (author) 3 figs., 3 refs.

  3. Deactivation of vibrationally excited nitrogen molecules by collision with nitrogen atoms

    Energy Technology Data Exchange (ETDEWEB)

    Lagana, A.; Garcia, E.; Ciccarelli, L.

    1987-01-15

    A classical trajector study of the title reaction has been carried out at T = 1000 K on a tentative LEPS surface. Reactivity was found to be small at low vibrational states and to increase exponentially at higher vibrational energies. Nonreactive collisions were found to strongly adiabatic, while no bias toward a given final vibrational state was shown by reactive processes.

  4. Design of mechanical components for vibration reduction in an atomic force microscope.

    Science.gov (United States)

    Kim, Chulsoo; Jung, Jongkyu; Youm, Woosub; Park, Kyihwan

    2011-03-01

    Vibration is a key factor to be considered when designing the mechanical components of a high precision and high speed atomic force microscope (AFM). It is required to design the mechanical components so that they have resonant frequencies higher than the external and internal vibration frequencies. In this work, the mechanical vibration in a conventional AFM system is analyzed by considering its mechanical components, and a vibration reduction is then achieved by reconfiguring the mechanical components. To analyze the mechanical vibration, a schematic of the lumped model of the AFM system is derived and the vibrational influences of the AFM components are experimentally examined. Based on this vibration analysis, a reconfigured AFM system is proposed and its effects are compared to a conventional system through a series of simulations and experiments.

  5. Synthesis, structure and Hirshfeld surface analysis, vibrational and ...

    Indian Academy of Sciences (India)

    Hirshfeld surface analysis for visually analysing intermolecular interactions in crystal structures employing molecular surfacecontours and 2D fingerprint plots has been used to scrutinize molecular shapes. The vibration properties of this structure were studied by IR spectroscopy and Raman scattering. Vibration spectra ...

  6. Granular Leidenfrost effect in vibrated beds with bumpy surfaces.

    Science.gov (United States)

    Lim, E W C

    2010-08-01

    The effects of subjecting a bed of granular materials to horizontal vibrations by a bumpy oscillating surface have been investigated computationally in this study. The behaviour of the granular bed is determined by the vibration conditions applied which include the vibrating frequency and amplitude as well as the bumpiness of the oscillating surface. Under sufficiently vigorous vibration conditions, the granular Leidenfrost effect whereby the entire granular bed is levitated above the vibrating base by a layer of highly energetic particles may be observed. Granular temperature profiles of systems that exhibit the granular Leidenfrost effect indicate an unequal distribution of energy between particles near the vibrating base and those in the bulk. A bumpy oscillating surface was also observed to be more effective at introducing perturbations and transferring energy into a granular bed. The granular Leidenfrost effect can be induced by the application of larger grain sizes of particles constituting the bumpy vibrating base under vibration conditions that are normally insufficient for the onset of the effect. Lastly, a phase diagram which can be utilized for predicting the behaviours of granular beds that are subjected to oscillations by various types of bumpy surfaces has been constructed based on the simulation results obtained.

  7. Low energy atomic and molecular collision with graphite surface

    International Nuclear Information System (INIS)

    Bercu, M.; Grecu, V. V.

    2002-01-01

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

  8. Synthesis, structure and Hirshfeld surface analysis, vibrational and ...

    Indian Academy of Sciences (India)

    dimensional architecture. Hirshfeld surface analysis for visually analysing intermolecular interactions in crystal structures employing molecular sur- face contours and 2D fingerprint plots has been used to scrutinize molecular shapes. The vibration ...

  9. 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.

  10. The effect of thermal vibrations of lattice atoms on the scattering of low energetic ions (2-10keV)

    International Nuclear Information System (INIS)

    Poelsema, B.; Boers, A.L.

    1977-01-01

    An introduction to the study of solid state surfaces by analyzing the scattering behavior of low energetic noble gas ions is given. Attention is paid to thermal vibrations of the surface atoms. The scattering of Ar and Kr ions on a Cu monocrystal is discussed as an example

  11. The structure of filled skutterudites and the local vibration behavior of the filling atom

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Xiaojuan [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Dongguan Institute of Neutron Science, Dongguan 523808 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Zong, Peng-an [State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Chen, Xihong [Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Tao, Juzhou, E-mail: taoj@ihep.ac.cn [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Dongguan Institute of Neutron Science, Dongguan 523808 (China); Lin, He, E-mail: linhe@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Science, Shanghai 201204 (China)

    2017-02-15

    Both of atomic pair distribution function (PDF) and extended x-ray absorption fine structure (EXAFS) experiments have been carried out on unfilled and Yb-filled skutterudites Yb{sub x}Co{sub 4}Sb{sub 12} (x=0, 0.15, 0.2 and 0.25) samples. The structure refinements on PDF data confirm the large amplitude vibration of Yb atom and the dependence of Yb vibration amplitude on the filling content. Temperature dependent EXAFS experiment on filled skutterudites have been carried out at Yb L{sub Ⅲ}-edge in order to explore the local vibration behavior of filled atom. EXAFS experiments show that the Einstein temperature of the filled atom is very low (70.9 K) which agrees with the rattling behavior.

  12. Laser method of acoustical emission control from vibrating surfaces

    Science.gov (United States)

    Motyka, Zbigniew

    2013-01-01

    For limitation of the noise in environment, the necessity occurs of determining and location of sources of sounds emitted from surfaces of many machines and devices, assuring in effect the possibility of suitable constructional changes implementation, targeted at decreasing of their nuisance. In the paper, the results of tests and calculations are presented for plane surface sources emitting acoustic waves. The tests were realized with the use of scanning laser vibrometer which enabled remote registration and the spectral analysis of the surfaces vibrations. The known hybrid digital method developed for determination of sound wave emission from such surfaces divided into small finite elements was slightly modified by distinguishing the phase correlations between such vibrating elements. The final method being developed may find use in wide range of applications for different forms of vibrations of plane surfaces.

  13. Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Chohan, Urslaan K.; Jimenez-Melero, Enrique [School of Materials, The University of Manchester, Manchester M13 9PL (United Kingdom); Dalton Cumbrian Facility, The University of Manchester, Moor Row CA24 3HA (United Kingdom); Koehler, Sven P.K., E-mail: sven.koehler@manchester.ac.uk [Dalton Cumbrian Facility, The University of Manchester, Moor Row CA24 3HA (United Kingdom); School of Chemistry, The University of Manchester, Manchester M13 9PL (United Kingdom); Photon Science Institute, The University of Manchester, Manchester M13 9PL (United Kingdom)

    2016-11-30

    Highlights: • Potential energy surfaces for H diffusion on Fe(110) calculated. • Full vibrational analysis of surface modes performed. • Vibrational analysis establishes lb site as a transition state to the 3f site. • Pronounced buckling observed in the Fe surface layer. - Abstract: We have computed adsorption energies, vibrational frequencies, surface relaxation and buckling for hydrogen adsorbed on a body-centred-cubic Fe(110) surface as a function of the degree of H coverage. This adsorption system is important in a variety of technological processes such as the hydrogen embrittlement in ferritic steels, which motivated this work, and the Haber–Bosch process. We employed spin-polarised density functional theory to optimise geometries of a six-layer Fe slab, followed by frozen mode finite displacement phonon calculations to compute Fe–H vibrational frequencies. We have found that the quasi-threefold (3f) site is the most stable adsorption site, with adsorption energies of ∼3.0 eV/H for all coverages studied. The long-bridge (lb) site, which is close in energy to the 3f site, is actually a transition state leading to the stable 3f site. The calculated harmonic vibrational frequencies collectively span from 730 to 1220 cm{sup −1}, for a range of coverages. The increased first-to-second layer spacing in the presence of adsorbed hydrogen, and the pronounced buckling observed in the Fe surface layer, may facilitate the diffusion of hydrogen atoms into the bulk, and therefore impact the early stages of hydrogen embrittlement in steels.

  14. Atomic clusters and atomic surfaces in icosahedral quasicrystals.

    Science.gov (United States)

    Quiquandon, Marianne; Portier, Richard; Gratias, Denis

    2014-05-01

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

  15. Atomically flat single terminated oxide substrate surfaces

    Science.gov (United States)

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

    2017-05-01

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

  16. Chains of benzenes with lithium-atom adsorption: Vibrations and spontaneous symmetry breaking

    OpenAIRE

    Ortiz, Yenni P.; Stegmann, Thomas; Klein, Douglas J.; Seligman, Thomas H.

    2016-01-01

    We study effects of different configurations of adsorbates on the vibrational modes as well as symmetries of polyacenes and poly-p-phenylenes focusing on lithium atom adsorption. We found that the spectra of the vibrational modes distinguish the different configurations. For more regular adsorption schemes the lowest states are bending and torsion modes of the skeleton, which are essentially followed by the adsorbate. On poly-p-phenylenes we found that lithium adsorption reduces and often eli...

  17. Calculation of the vibration properties of the Pd/Au (111 ordered surface alloy in its stable domain

    Directory of Open Access Journals (Sweden)

    Tigrine R.

    2012-06-01

    Full Text Available In the present paper, a calculation is presented for the vibration properties of the ordered surface alloy alloy Au(111 − (√3×√3R30° − Pd, which is a stable system in the temperature range of 500K to 600K. This surface alloy is formed by depositing Pd atoms onto the Au(111surface, and annealing at higher temperatures. The matching theory is applied to calculate the surface phonons and local vibration densities of states (LDOS for the clean Au (111 surface, and for the Au(111 − (√3×√3R30° − Pd surface alloy. Our theoretical results for the surface phonon branches of the clean Au (111 surface compare favorably with previous ab initio results and experimental data. In contrast, there are no previous results for the vibrational LDOS for the atomic Au site in a clean Au (111 surface, or results for the surface phonons and vibration spectra for the surface alloy. The surface phonons are calculated for the clean Au (111 surface and the ordered surface alloy along three directions of high symmetry, namely, ΓΜ¯, MML:MK¯ $overline {Gamma {m M}} ,{m{ }}overline {{m{MK}}} $ , and KΓ¯ $overline {KGamma } $ . The phonon branches are strongly modified from the Au (111 surface to the surface alloy. In particular a remarkable change takes place for the LDOS between the clean Au (111 surface and the surface alloy, which may find its origin in the charge transfer from Au atoms to Pd atoms.

  18. Fluid Surface Damping: A Technique for Vibration Suppression of Beams

    Directory of Open Access Journals (Sweden)

    Hany Ghoneim

    1997-01-01

    Full Text Available A fluid surface damping (FSD technique for vibration suppression of beamlikestructures is proposed. The technique is a modification of the surface layer damping method. Two viscoelastic surface layers containing fluid-filled cavities are attached symmetrically to the opposite surfaces of the beam. The cavities on one side are attached to the corresponding cavities on the other side via connection passages. As the beam vibrates, the fluid is pumped back and forth through the connecting passages. Therefore, in addition to the viscoelastic damping provided by the surface layers, the technique offers viscous damping due to the fluid flow through the passage. A mathematical model for the proposed technique is developed, normalized, and solved in the frequency domain to investigate the effect of various parameters on the vibration suppression of a cantilever beam. The steady-state frequency response for a base white-noise excitation is calculated at the beam's free tip and over a frequency range containing the first five resonant frequencies. The parameters investigated are the flow-through passage viscous resistance, the length and location of the layers, the hydraulic capacitance of the fluid-filled cavities, and inertia of the moving fluid (hydraulic inertance. Results indicate that the proposed technique has promising potential in the field of vibration suppression of beamlike structures. With two FSD elements, all peak vibration amplitudes can be well suppressed over the entire frequency spectrum studied.

  19. Synthesis, Structure and Hirshfeld surface analysis, vibrational and ...

    Indian Academy of Sciences (India)

    3

    lead to the formation of a three-dimensional architecture. Hirshfeld surface analysis for visually analyzing intermolecular interactions in crystal structures employing molecular surface contours and 2D fingerprint plots have been used to scrutinize molecular shapes. The vibration properties of this structure were studied by IR ...

  20. 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...

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

    Science.gov (United States)

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

    2010-12-03

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

  2. Chains of benzenes with lithium-atom adsorption: Vibrations and spontaneous symmetry breaking

    Science.gov (United States)

    Ortiz, Yenni P.; Stegmann, Thomas; Klein, Douglas J.; Seligman, Thomas H.

    2017-09-01

    We study effects of different configurations of adsorbates on the vibrational modes as well as symmetries of polyacenes and poly-p-phenylenes focusing on lithium atom adsorption. We found that the spectra of the vibrational modes distinguish the different configurations. For more regular adsorption schemes the lowest states are bending and torsion modes of the skeleton, which are essentially followed by the adsorbate. On poly-p-phenylenes we found that lithium adsorption reduces and often eliminates the torsion between rings thus increasing symmetry. There is spontaneous symmetry breaking in poly-p-phenylenes due to double adsorption of lithium atoms on alternating rings.

  3. Vibrational, atomical and electronic relaxation in a nitrogen plasma jet

    International Nuclear Information System (INIS)

    Asselin, P.; Dudeck, M.

    1994-07-01

    This is a simplified approach of the characterization of a plasma stationary flow in chemical and electronic disequilibrium conditions by Navier-Stokes equations. The INCA code (AMTEC, USA) is a three-dimensional monolithic calculation code. A computer program for a mono-dimensional evolution of the formed species concentrations in a nitrogen plasma, including conservative equations of vibrational and electronic energies in order to deduce the corresponding temperature profiles. (A.B.). 14 refs., 17 figs., 2 tabs

  4. Moving contact lines on vibrating surfaces

    Science.gov (United States)

    Solomenko, Zlatko; Spelt, Peter; Scott, Julian

    2017-11-01

    Large-scale simulations of flows with moving contact lines for realistic conditions generally requires a subgrid scale model (analyses based on matched asymptotics) to account for the unresolved part of the flow, given the large range of length scales involved near contact lines. Existing models for the interface shape in the contact-line region are primarily for steady flows on homogeneous substrates, with encouraging results in 3D simulations. Introduction of complexities would require further investigation of the contact-line region, however. Here we study flows with moving contact lines on planar substrates subject to vibrations, with applications in controlling wetting/dewetting. The challenge here is to determine the change in interface shape near contact lines due to vibrations. To develop further insight, 2D direct numerical simulations (wherein the flow is resolved down to an imposed slip length) have been performed to enable comparison with asymptotic theory, which is also developed further. Perspectives will also be presented on the final objective of the work, which is to develop a subgrid scale model that can be utilized in large-scale simulations. The authors gratefully acknowledge the ANR for financial support (ANR-15-CE08-0031) and the meso-centre FLMSN for use of computational resources. This work was Granted access to the HPC resources of CINES under the allocation A0012B06893 made by GENCI.

  5. Order and Chaos in Roto--Vibrational States of Atomic Nuclei

    OpenAIRE

    Manfredi, V. R.; Salasnich, L.

    1995-01-01

    Using a classical analytical criterion (that of curvature) and numerical results (Poincar\\`e sections and spectral statistics), a transition order--chaos--order in the roto--vibrational model of atomic nuclei has been shown. Numerical calculations were performed for some deformed nuclei.

  6. Nonlinear free vibration of piezoelectric nanobeams incorporating surface effects

    International Nuclear Information System (INIS)

    Hosseini-Hashemi, Shahrokh; Nahas, Iman; Fakher, Mahmood; Nazemnezhad, Reza

    2014-01-01

    In this study, the nonlinear free vibration of piezoelectric nanobeams incorporating surface effects (surface elasticity, surface tension, and surface density) is studied. The governing equation of the piezoelectric nanobeam is derived within the framework of Euler–Bernoulli beam theory with the von Kármán geometric nonlinearity. In order to satisfy the balance conditions between the nanobeam bulk and its surfaces, the component of the bulk stress, σ zz , is assumed to vary linearly through the nanobeam thickness. An exact solution is obtained for the natural frequencies of a simply supported piezoelectric nanobeam in terms of the Jacobi elliptic functions using the free vibration mode shape of the corresponding linear problem. Then, the influences of the surface effects and the piezoelectric field on the nonlinear free vibration of nanobeams made of aluminum and silicon with positive and negative surface elasticity, respectively, have been studied for various properties of the piezoelectric field, various nanobeam sizes and amplitude ratios. It is observed that if the Young’s modulus of a nanobeam is lower, the effect of the piezoelectric field on the frequency ratios (FRs) of the nanobeam will be greater. In addition, it is seen that by increasing the nanobeam length so that the nanobeam cross section is set to be constant, the surface effects and the piezoelectric field with negative voltage values increases the FRs, whereas it is the other way around when the nanobeam cross section is assumed to be dependent on the length of the nanobeam. (paper)

  7. Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles

    Science.gov (United States)

    Chohan, Urslaan K.; Jimenez-Melero, Enrique; Koehler, Sven P. K.

    2016-11-01

    We have computed adsorption energies, vibrational frequencies, surface relaxation and buckling for hydrogen adsorbed on a body-centred-cubic Fe(110) surface as a function of the degree of H coverage. This adsorption system is important in a variety of technological processes such as the hydrogen embrittlement in ferritic steels, which motivated this work, and the Haber-Bosch process. We employed spin-polarised density functional theory to optimise geometries of a six-layer Fe slab, followed by frozen mode finite displacement phonon calculations to compute Fe-H vibrational frequencies. We have found that the quasi-threefold (3f) site is the most stable adsorption site, with adsorption energies of ∼3.0 eV/H for all coverages studied. The long-bridge (lb) site, which is close in energy to the 3f site, is actually a transition state leading to the stable 3f site. The calculated harmonic vibrational frequencies collectively span from 730 to 1220 cm-1, for a range of coverages. The increased first-to-second layer spacing in the presence of adsorbed hydrogen, and the pronounced buckling observed in the Fe surface layer, may facilitate the diffusion of hydrogen atoms into the bulk, and therefore impact the early stages of hydrogen embrittlement in steels.

  8. Atomic force microscopy capable of vibration isolation with low-stiffness Z-axis actuation.

    Science.gov (United States)

    Ito, Shingo; Schitter, Georg

    2018-03-01

    For high-resolution imaging without bulky external vibration isolation, this paper presents an atomic force microscope (AFM) capable of vibration isolation with its internal Z-axis (vertical) actuators moving the AFM probe. Lorentz actuators (voice coil actuators) are used for the Z-axis actuation, and flexures guiding the motion are designed to have a low stiffness between the mover and the base. The low stiffness enables a large Z-axis actuation of more than 700 µm and mechanically isolates the probe from floor vibrations at high frequencies. To reject the residual vibrations, the probe tracks the sample by using a displacement sensor for feedback control. Unlike conventional AFMs, the Z-axis actuation attains a closed-loop control bandwidth that is 35 times higher than the first mechanical resonant frequency. The closed-loop AFM system has robustness against the flexures' nonlinearity and uses the first resonance for better sample tracking. For further improvement, feedforward control with a vibration sensor is combined, and the resulting system rejects 98.4% of vibrations by turning on the controllers. The AFM system is demonstrated by successful AFM imaging in a vibrational environment. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. DFT calculations of vibrational spectra of oxidized (111) diamond surface

    Czech Academy of Sciences Publication Activity Database

    Jirásek, Vít; Kozak, Halyna; Remeš, Zdeněk

    2015-01-01

    Roč. 7, č. 4 (2015), s. 275-278 ISSN 2164-6627 R&D Projects: GA ČR GPP205/12/P331; GA MŠk LH12186 Institutional support: RVO:68378271 Keywords : density functional theory * vibrational spectra * FTIR * diamond nanoparticles * functionalized diamond surface Subject RIV: JJ - Other Materials

  10. Surface Acoustic Wave Vibration Sensors for Measuring Aircraft Flutter

    Science.gov (United States)

    Wilson, William C.; Moore, Jason P.; Juarez, Peter D.

    2016-01-01

    Under NASA's Advanced Air Vehicles Program the Advanced Air Transport Technology (AATT) Project is investigating flutter effects on aeroelastic wings. To support that work a new method for measuring vibrations due to flutter has been developed. The method employs low power Surface Acoustic Wave (SAW) sensors. To demonstrate the ability of the SAW sensor to detect flutter vibrations the sensors were attached to a Carbon fiber-reinforced polymer (CFRP) composite panel which was vibrated at six frequencies from 1Hz to 50Hz. The SAW data was compared to accelerometer data and was found to resemble sine waves and match each other closely. The SAW module design and results from the tests are presented here.

  11. Incorporating nuclear vibrational energies into the "atom in molecules" analysis: An analytical study.

    Science.gov (United States)

    Gharabaghi, Masumeh; Shahbazian, Shant

    2017-04-21

    The quantum theory of atoms in molecules (QTAIM) is based on the clamped nucleus paradigm and solely working with the electronic wavefunctions, so does not include nuclear vibrations in the AIM analysis. On the other hand, the recently extended version of the QTAIM, called the multi-component QTAIM (MC-QTAIM), incorporates both electrons and quantum nuclei, i.e., those nuclei treated as quantum waves instead of clamped point charges, into the AIM analysis using non-adiabatic wavefunctions. Thus, the MC-QTAIM is the natural framework to incorporate the role of nuclear vibrations into the AIM analysis. In this study, within the context of the MC-QTAIM, the formalism of including nuclear vibrational energy in the atomic basin energy is developed in detail and its contribution is derived analytically using the recently proposed non-adiabatic Hartree product nuclear wavefunction. It is demonstrated that within the context of this wavefunction, the quantum nuclei may be conceived pseudo-adiabatically as quantum oscillators and both isotropic harmonic and anisotropic anharmonic oscillator models are used to compute the zero-point nuclear vibrational energy contribution to the basin energies explicitly. Inspired by the results gained within the context of the MC-QTAIM analysis, a heuristic approach is proposed within the context of the QTAIM to include nuclear vibrational energy in the basin energy from the vibrational wavefunction derived adiabatically. The explicit calculation of the basin contribution of the zero-point vibrational energy using the uncoupled harmonic oscillator model leads to results consistent with those derived from the MC-QTAIM.

  12. Surface morphology effects in a vibration based triboelectric energy harvester

    Science.gov (United States)

    Nafari, A.; Sodano, H. A.

    2018-01-01

    Despite the abundance of ambient mechanical energy in our environment, it is often neglected and left unused. However, recent studies have demonstrated that mechanical vibrations can be harvested and used to power small wireless electronic devices, such as micro electromechanical sensors (MEMS) and actuators. Most commonly, these energy harvesters convert vibration into electrical energy by utilizing piezoelectric, electromagnetic or electrostatic effects. Recently, triboelectric based energy harvesters have shown to be among the simplest and most cost-effective techniques for scavenging mechanical energy. The basis of triboelectric energy harvesters is the periodic contact and separation of two surfaces with opposite triboelectric properties which results in induced charge flow through an external load. Here, a vibration driven triboelectric nanogenerator (TENG) is fabricated and the effect of micro/nano scale surface modification is studied. The TENG produces electrical energy on the basis of periodic out-of-plane charge separation between gold and polydimethylsiloxane (PDMS) with opposite triboelectric charge polarities. By introducing micro/nano scale surface modifications to the PDMS and gold, the TENG’s power output is further enhanced. This work demonstrates that the morphology of the surfaces in a TENG device is important and by increasing the effective surface area through micro/nano scale modification, the power output of the device can increase by 118%. Moreover, it is shown that unlike many TENGs proposed in the literature, the fabricated device has a high RMS open circuit voltage and short circuit current and can perform for an extended period of time.

  13. VIBRATIONAL RAMAN OPTICAL-ACTIVITY CALCULATIONS USING LONDON ATOMIC ORBITALS

    DEFF Research Database (Denmark)

    Helgaker, T.; Ruud, K.; Bak, Keld L.

    1994-01-01

    Ab initio calculations of Raman differential intensities are presented at the self-consistent field (SCF) level of theory. The electric dipole-electric dipole, electric dipole-magnetic dipole and electric dipole-electric quadrupole polarizability tensors are calculated at the frequency of the inc...... of the incident light, using SCF linear response theory. London atomic orbitals are employed, imposing gauge origin invariance on the calculations. Calculations have been carried out in the harmonic approximation for CFHDT and methyloxirane.......Ab initio calculations of Raman differential intensities are presented at the self-consistent field (SCF) level of theory. The electric dipole-electric dipole, electric dipole-magnetic dipole and electric dipole-electric quadrupole polarizability tensors are calculated at the frequency...

  14. Instantaneous normal mode analysis for intermolecular and intramolecular vibrations of water from atomic point of view

    Science.gov (United States)

    Chen, Yu-Chun; Tang, Ping-Han; Wu, Ten-Ming

    2013-11-01

    By exploiting the instantaneous normal mode (INM) analysis for models of flexible molecules, we investigate intermolecular and intramolecular vibrations of water from the atomic point of view. With two flexible SPC/E models, our investigations include three aspects about their INM spectra, which are separated into the unstable, intermolecular, bending, and stretching bands. First, the O- and H-atom contributions in the four INM bands are calculated and their stable INM spectra are compared with the power spectra of the atomic velocity autocorrelation functions. The unstable and intermolecular bands of the flexible models are also compared with those of the SPC/E model of rigid molecules. Second, we formulate the inverse participation ratio (IPR) of the INMs, respectively, for the O- and H-atom and molecule. With the IPRs, the numbers of the three species participated in the INMs are estimated so that the localization characters of the INMs in each band are studied. Further, by the ratio of the IPR of the H atom to that of the O atom, we explore the number of involved OH bond per molecule participated in the INMs. Third, by classifying simulated molecules into subensembles according to the geometry of their local environments or their H-bond configurations, we examine the local-structure effects on the bending and stretching INM bands. All of our results are verified to be insensible to the definition of H-bond. Our conclusions about the intermolecular and intramolecular vibrations in water are given.

  15. Instantaneous normal mode analysis for intermolecular and intramolecular vibrations of water from atomic point of view.

    Science.gov (United States)

    Chen, Yu-Chun; Tang, Ping-Han; Wu, Ten-Ming

    2013-11-28

    By exploiting the instantaneous normal mode (INM) analysis for models of flexible molecules, we investigate intermolecular and intramolecular vibrations of water from the atomic point of view. With two flexible SPC/E models, our investigations include three aspects about their INM spectra, which are separated into the unstable, intermolecular, bending, and stretching bands. First, the O- and H-atom contributions in the four INM bands are calculated and their stable INM spectra are compared with the power spectra of the atomic velocity autocorrelation functions. The unstable and intermolecular bands of the flexible models are also compared with those of the SPC/E model of rigid molecules. Second, we formulate the inverse participation ratio (IPR) of the INMs, respectively, for the O- and H-atom and molecule. With the IPRs, the numbers of the three species participated in the INMs are estimated so that the localization characters of the INMs in each band are studied. Further, by the ratio of the IPR of the H atom to that of the O atom, we explore the number of involved OH bond per molecule participated in the INMs. Third, by classifying simulated molecules into subensembles according to the geometry of their local environments or their H-bond configurations, we examine the local-structure effects on the bending and stretching INM bands. All of our results are verified to be insensible to the definition of H-bond. Our conclusions about the intermolecular and intramolecular vibrations in water are given.

  16. 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.

  17. Atomic-partial vibrational density of states of i-AlCuFe quasicrystals

    CERN Document Server

    Parshin, P P; Brand, R A; Dianoux, A J; Calvayrac, Y

    2002-01-01

    We present new results on the separation of the atomic-partial vibrational density of states for the ternary quasicrystal i-Al sub 6 sub 2 Cu sub 2 sub 5 sub . sub 5 Fe sub 1 sub 2 sub . sub 5. The decomposition into three atomic-partial functions, Al-, Cu- and Fe-g(E), has been performed self-consistently with the calculation of the multi-phonon contributions. The results show the surprising result that both Cu- and Fe-g(E) are strongly peaked. The low-energy regions of Al- and Cu-g(E) show strong deviations from Debye behaviour due to the presence of non-propagating low-energy vibrational states. (orig.)

  18. Linearised collective Schroedinger equation for nuclear quadrupole surface vibrations

    International Nuclear Information System (INIS)

    Greiner, M.; Heumann, D.; Scheid, W.

    1990-11-01

    The linearisation of the Schroedinger equation for nuclear quadrupole surface vibrations yields a new spin degree of freedom, which is called collective spin and has a value of 3/2. With the introduction of collective spin dependent potentials, this linearised Schroedinger equation is then used for the description of low energy spectra and electromagnetic transition probabilities of some even-odd Xe, Ir and Au nuclei which have a spin 3/2 in their groundstate. (orig.)

  19. 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)

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

    DEFF Research Database (Denmark)

    Bordo, Vladimir

    2017-01-01

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

  1. Atoms

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  2. Optical spectroscopy study of c(4 x 2) Ge (001)-surfaces, covered with atomic Au wires

    Energy Technology Data Exchange (ETDEWEB)

    Bass, Utz; Meyer, Sebastian; Schaefer, Joerg; Geurts, Jean [Universitaet Wuerzburg, Physikalisches Institut, Am Hubland, 97074 Wuerzburg (Germany); Speiser, Eugen; Esser, Norbert [ISAS, Albert-Einstein-Strasse 9, 12489 Berlin (Germany)

    2011-07-01

    Novel quasi-1D systems like e.g. atomic gold chains on a c(4x2) reconstructed Ge(001)-surfaces enable the investigation of 1D-effects like the possible occurrence of the Luttinger- to Fermi liquid transition. As there is a crucial interplay of the lattice vibrations and the electrical and structural properties on such sensitive systems, phonon dynamics are in the focus of this work. The phonons were addressed by Raman spectroscopy and reveal a clear change from the Ge-oxide layer to the final surface with Au-nano wires. Thermally deoxidizing the Ge-surface under UHV leads to a distinct low-frequency vibration around 65cm-1. Its frequency range and its persistence after Gold deposition in the submonolayer range indicate that this signal is surface related. Additionally, the surface-induced anisotropy of the optical reflectance was complementary investigated by Reflectance-Anisotropy-Spectroscopy (RAS) and IR-ellipsometry.

  3. Photoionization microscopy of hydrogen atom near a metal surface

    International Nuclear Information System (INIS)

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

    2011-01-01

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

  4. Conical Intersections Between Vibrationally Adiabatic Surfaces in Methanol

    Science.gov (United States)

    Dawadi, Mahesh B.; Perry, David S.

    2014-06-01

    The discovery of a set of seven conical intersections (CI's) between vibrationally adiabatic surfaces in methanol is reported. The intersecting surfaces represent the energies of the two asymmetric CH stretch vibrations, νb{2} and νb{9}, regarded as adiabatic functions of the torsional angle, γ, and COH bend angle, ρ. One conical intersection, required by symmetry, is located at the C3v geometry where the COH group is linear (ρ = 0°); the other six are in eclipsed conformations with ρ = 62° and 94°. The three CI's at ρ = 62° are close to the equilibrium geometry (ρ = 71.4°), within the zero-point amplitude of the COH bending vibration. CI's between electronic surfaces have long been recognized as crucial conduits for ultrafast relaxation, and recently Hamm, and Stock have shown that vibrational CI's may also provide a mechanism for ultrafast vibrational relaxation. The ab initio data reported here are well described by an extended Zwanziger and Grant model for E ⊗ e Jahn-Teller systems in which Renner-Teller coupling is also active. However, in the present case, the distortion ρ from C3v symmetry is much larger than is typical in the Jahn-Teller coupling of electronic surfaces and accordingly higher-order terms in ρ are required. The present results are also consistent with the two-state model of Xu et al. The cusp-like features, which they found along the internal-rotation path, are explained in the context of the present work in terms of proximity to the CI's. The presence of multiple CI's near the torsional minimum energy path impacts the role of geometric phase in this three-fold internal-rotor system. When the dimensionality of the low-frequency space is extended to include the CO bond length as well as γ and ρ, the individual CI's become seams of CI's. It is shown that the CI's at ρ = 62° and 94° lie along the same seam of CI's in this higher dimensional space. P. Hamm and G. Stock, Phys. Rev. Lett., 109, 173201, (2012) P. Hamm, and G

  5. Suppression of spurious vibration of cantilever in atomic force microscopy by enhancement of bending rigidity of cantilever chip substrate.

    Science.gov (United States)

    Tsuji, Toshihiro; Kobari, Kentaro; Ide, Seishiro; Yamanaka, Kazushi

    2007-10-01

    To improve the precision of dynamic atomic force microscopy (AFM) using cantilever vibration spectra, a simple but effective method for suppressing spurious response (SR) was developed. The dominant origin of SR was identified to be the bending vibration of the cantilever substrate, by the analysis of the frequency of SR. Although a rigid cover pressing the whole surface of the substrate suppressed SR, the utility was insufficient. Then, a method of enhancing the bending rigidity of the substrate by gluing a rigid plate (clamping plate, CP) to the substrate was developed. This chip can be used with an ordinary cantilever holder, so that the reproducibility of SR suppression when attaching and detaching the cantilever chip to the holder was improved. To verify its utility, the evaluation of a microdevice electrode was performed by ultrasonic atomic force microscopy. The delamination at a submicron depth was visualized and the detailed variation of the delamination was evaluated for the first time using clear resonance spectra. The CP method will particularly contribute to improving dynamic-mode AFM, in which resonance spectra with a low quality factor are used, such as noncontact mode AFM in liquid or contact resonance mode AFM. The effect of the CP can be achieved by fabricating a substrate with a thick plate beforehand.

  6. Ozone kinetics in low-pressure discharges: vibrationally excited ozone and molecule formation on surfaces

    International Nuclear Information System (INIS)

    Marinov, Daniil; Guaitella, Olivier; Booth, Jean-Paul; Rousseau, Antoine; Guerra, Vasco

    2013-01-01

    A combined experimental and modeling investigation of the ozone kinetics in the afterglow of pulsed direct current discharges in oxygen is carried out. The discharge is generated in a cylindrical silica tube of radius 1 cm, with short pulse durations between 0.5 and 2 ms, pressures in the range 1–5 Torr and discharge currents ∼40–120 mA. Time-resolved absolute concentrations of ground-state atoms and ozone molecules were measured simultaneously in situ, by two-photon absorption laser-induced fluorescence and ultraviolet absorption, respectively. The experiments were complemented by a self-consistent model developed to interpret the results and, in particular, to evaluate the roles of vibrationally excited ozone and of ozone formation on surfaces. It is found that vibrationally excited ozone, O 3 * , plays an important role in the ozone kinetics, leading to a decrease in the ozone concentration and an increase in its formation time. In turn, the kinetics of O 3 * is strongly coupled with those of atomic oxygen and O 2 (a 1 Δ g ) metastables. Ozone formation at the wall does not contribute significantly to the total ozone production under the present conditions. Upper limits for the effective heterogeneous recombination probability of O atoms into ozone are established. (paper)

  7. Ozone kinetics in low-pressure discharges: vibrationally excited ozone and molecule formation on surfaces

    Science.gov (United States)

    Marinov, Daniil; Guerra, Vasco; Guaitella, Olivier; Booth, Jean-Paul; Rousseau, Antoine

    2013-10-01

    A combined experimental and modeling investigation of the ozone kinetics in the afterglow of pulsed direct current discharges in oxygen is carried out. The discharge is generated in a cylindrical silica tube of radius 1 cm, with short pulse durations between 0.5 and 2 ms, pressures in the range 1-5 Torr and discharge currents ˜40-120 mA. Time-resolved absolute concentrations of ground-state atoms and ozone molecules were measured simultaneously in situ, by two-photon absorption laser-induced fluorescence and ultraviolet absorption, respectively. The experiments were complemented by a self-consistent model developed to interpret the results and, in particular, to evaluate the roles of vibrationally excited ozone and of ozone formation on surfaces. It is found that vibrationally excited ozone, O_3^{*} , plays an important role in the ozone kinetics, leading to a decrease in the ozone concentration and an increase in its formation time. In turn, the kinetics of O_3^{*} is strongly coupled with those of atomic oxygen and O2(a 1Δg) metastables. Ozone formation at the wall does not contribute significantly to the total ozone production under the present conditions. Upper limits for the effective heterogeneous recombination probability of O atoms into ozone are established.

  8. Adsorption of atomic nitrogen and oxygen on [Formula: see text] surface: a density functional theory study.

    Science.gov (United States)

    Breedon, M; Spencer, M J S; Yarovsky, I

    2009-04-08

    The adsorption of atomic nitrogen and oxygen on the ([Formula: see text]) crystal face of zinc oxide (ZnO) was studied. Binding energies, workfunction changes, vibrational frequencies, charge density differences and electron localization functions were calculated. It was elucidated that atomic oxygen binds more strongly than nitrogen, with the most stable [Formula: see text] structure exhibiting a binding energy of -2.47 eV, indicating chemisorption onto the surface. Surface reconstructions were observed for the most stable minima of both atomic species. Positive workfunction changes were calculated for both adsorbed oxygen and nitrogen if the adsorbate interacted with zinc atoms. Negative workfunction changes were calculated when the adsorbate interacted with both surface oxygen and zinc atoms. Interactions between the adsorbate and the surface zinc atoms resulted in ionic-type bonding, whereas interactions with oxygen atoms were more likely to result in the formation of covalent-type bonding. The positive workfunction changes correlate with an experimentally observed increase in resistance of ZnO conductometric sensor devices.

  9. Application for vibration monitoring of aspheric surface machining based on wireless sensor networks

    Science.gov (United States)

    Han, Chun Guang; Guo, Yin Biao; Jiang, Chen

    2010-05-01

    Any kinds of tiny vibration of machine tool parts will have a great influence on surface quality of the workpiece at ultra-precise machining process of aspheric surface. At present the major way for decreasing influence of vibration is machining compensation technology. Therefore it is important for machining compensation control to acquire and transmit these vibration signals effectively. This paper presents a vibration monitoring system of aspheric surface machining machine tool based on wireless sensor networks (WSN). Some key issues of wireless sensor networks for vibration monitoring system of aspheric surface machining are discussed. The reliability of data transmission, network communication protocol and synchronization mechanism of wireless sensor networks are studied for the vibration monitoring system. The proposed system achieves multi-sensors vibration monitoring involving the grinding wheel, the workpiece and the workbench spindle. The wireless transmission of vibration signals is achieved by the combination with vibration sensor nodes and wireless network. In this paper, these vibration sensor nodes are developed. An experimental platform is structured which employs wireless sensor networks to the vibration monitoring system in order to test acquisition and wireless transmission of vibration signal. The test results show that the proposed system can achieve vibration data transmission effectively and reliability and meet the monitoring requirements of aspheric surface machining machine tool.

  10. Submicron Surface Vibration Profiling Using Doppler Self-Mixing Techniques

    Directory of Open Access Journals (Sweden)

    Tânia Pereira

    2014-01-01

    Full Text Available Doppler self-mixing laser probing techniques are often used for vibration measurement with very high accuracy. A novel optoelectronic probe solution is proposed, based on off-the-shelf components, with a direct reflection optical scheme for contactless characterization of the target’s movement. This probe was tested with two test bench apparatus that enhance its precision performance, with a linear actuator at low frequency (35 µm, 5–60 Hz, and its dynamics, with disc shaped transducers for small amplitude and high frequency (0.6 µm, 100–2500 Hz. The results, obtained from well-established signal processing methods for self-mixing Doppler signals, allowed the evaluation of vibration velocity and amplitudes with an average error of less than 10%. The impedance spectrum of piezoelectric (PZ disc target revealed a maximum of impedance (around 1 kHz for minimal Doppler shift. A bidimensional scan over the PZ disc surface allowed the categorization of the vibration mode (0, 1 and explained its deflection directions. The feasibility of a laser vibrometer based on self-mixing principles and supported by tailored electronics able to accurately measure submicron displacements was, thus, successfully demonstrated.

  11. Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies

    Science.gov (United States)

    Lee, Timothy J.; Dateo, Christopher E.; Martin, Jan M. L.; Taylor, Peter R.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within plus or minus 8 cm(exp -1) on average, and molecular bond distances are accurate to within plus or minus 0.001-0.003 Angstroms, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as vibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy will be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

  12. Generation of H-, H2(v double-prime), and H atoms by H2+ and H3+ ions incident upon barium surfaces

    International Nuclear Information System (INIS)

    Hiskes, J.R.; Karo, A.M.

    1989-01-01

    The generation of vibrationally excited molecules by electron excitation collisions and the subsequent generation of negative ions by dissociative attachment to these molecules has become a standard model for volume source operation. These processes have been supplemented recently by the demonstration of atom-surface recombination to form vibrationally excited molecules, and enhanced negative ion formation by protons incident upon barium electrodes. In this paper we consider the additional processes of molecular vibrational excitation generated by recombination of molecular ions on the electrode surfaces, and negative ion formation by vibrationally excited molecules rebounding from low work-function electrodes. 10 refs., 4 figs

  13. Simulations of atomic trajectories near a dielectric surface

    Energy Technology Data Exchange (ETDEWEB)

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

    2011-08-15

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

  14. Vibrations of microemulsion droplets and vesicles with compressible surface layer

    Science.gov (United States)

    Lisy, V.; Brutovsky, B.; Zatovsky, A. V.

    1998-12-01

    The surface vibration spectra of liquid droplets with flexible interfaces, like microemulsion droplets or vesicles, are studied. As distinct from the previous theories, we proceed with exact solutions of hydrodynamic equations for incompressible bulk fluids inside and outside the droplet. The dynamical equations for the interface are those obtained by Lebedev and Muratov [JETP 68, 1011 (1989)] but with the improved continuity equation for the surface layer. Within the Helfrich's concept of the interfacial elasticity and taking into account the compressibility of the surface layer, the exact equation is obtained for the frequencies of the droplet vibrations. The equation describes uniformly a broad region of frequencies from the lowest, almost purely relaxation modes, up to the modes determined mainly by the change of the area per molecule of the layer. The dispersion laws for some of the modes are obtained analytically in the limits of large and small penetration depths of the corresponding waves. Our analysis corrects the previous results concerning the relaxation modes, the capillary wave frequency and the frequency of the mode connected with the fluctuations of molecules in the surface layer. An additional mode of this kind is obtained for almost incompressible layers. In the region corresponding to large penetration depths, a couple of modes exist with frequencies depending both on the surface elasticity and compressibility. In the limit of infinite compressibility of the layer, the lower of the two modes disappears. The conditions necessary for the existence of all the modes were specified. Some representative numerical solutions of the obtained equation are presented as depending on various values of the model parameters including those for realistic microemulsion systems.

  15. Atomic motion of resonantly vibrating quartz crystal visualized by time-resolved X-ray diffraction

    International Nuclear Information System (INIS)

    Aoyagi, Shinobu; Osawa, Hitoshi; Sugimoto, Kunihisa; Fujiwara, Akihiko; Takeda, Shoichi; Moriyoshi, Chikako; Kuroiwa, Yoshihiro

    2015-01-01

    Transient atomic displacements during a resonant thickness-shear vibration of AT-cut α-quartz are revealed by time-resolved X-ray diffraction under an alternating electric field. The lattice strain resonantly amplified by the alternating electric field is ∼10 4 times larger than that induced by a static electric field. The resonantly amplified lattice strain is achieved by fast displacements of oxygen anions and collateral resilient deformation of Si−O−Si angles bridging rigid SiO 4 tetrahedra, which efficiently transduce electric energy into elastic energy

  16. Communication: atomic force detection of single-molecule nonlinear optical vibrational spectroscopy.

    Science.gov (United States)

    Saurabh, Prasoon; Mukamel, Shaul

    2014-04-28

    Atomic Force Microscopy (AFM) allows for a highly sensitive detection of spectroscopic signals. This has been first demonstrated for NMR of a single molecule and recently extended to stimulated Raman in the optical regime. We theoretically investigate the use of optical forces to detect time and frequency domain nonlinear optical signals. We show that, with proper phase matching, the AFM-detected signals closely resemble coherent heterodyne-detected signals. Applications are made to AFM-detected and heterodyne-detected vibrational resonances in Coherent Anti-Stokes Raman Spectroscopy (χ((3))) and sum or difference frequency generation (χ((2))).

  17. Choosing of rational parameters of vibrational cleaning of sieving surfaces during materials classification

    OpenAIRE

    Кадильникова, Татьяна Михайловна; Силина, Наталья Александровна

    2012-01-01

    The article considers the issues of creation of energy-efficient technologies of vibrational cleaning of sieving surfaces during the classification of bulk solids of various sizes. The effects of vibration on the bulk solids were studied, its positive impact on the distribution of material on the work surface and the passage of solids through the sieve fractions of the mesh were determined. The article presents the dynamic scheme of vibrational cleaning of sieving surfaces during the classifi...

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

    NARCIS (Netherlands)

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

    1999-01-01

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

  19. Nanoscopic Vibrations of Bacteria with Different Cell-Wall Properties Adhering to Surfaces under Flow and Static Conditions

    NARCIS (Netherlands)

    Song, Lei; Sjollema, Jelmer; Sharma, Prashant K.; Kaper, Hans J.; van der Mei, Henny C.; Busscher, Henk J.

    Bacteria adhering to surfaces demonstrate random, nanoscopic vibrations around their equilibrium positions. This paper compares vibrational amplitudes of bacteria adhering to glass. Spring constants of the bond are derived from vibrational amplitudes and related to the electrophoretic softness of

  20. New theory for vibrational and rotational energy transfer in the collisions of atoms with symmetric top molecules

    Energy Technology Data Exchange (ETDEWEB)

    Clary, D.C.

    1984-11-15

    A new three-dimensional quantum-mechanical theory is described for calculating vibrational and rotational relaxation cross sections and rate constants for the collisions of atoms with prolate symmetric top or near-symmetric top molecules. The technique uses a wave function expansion in vibrational states coupled with azimuthal basis functions which describe the spinning of the top about its symmetry axis. The infinite-order-sudden method is used for the total rotational angular momentum of the molecule. The technique is applied to the computation of vibrational relaxation rate constants for the collisions of C/sub 2/H/sub 4/ with He atoms. Comparison is made with results calculated previously by using the sudden approximation for both the total and azimuthal rotational motion. Good agreement is obtained with vibrational relaxation rate constants measured in an infrared double resonance experiment.

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

    Science.gov (United States)

    de La Cruz, X; Calvo, M

    2001-06-01

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

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

    Czech Academy of Sciences Publication Activity Database

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

    2017-01-01

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

  3. Mitigating ground vibration by periodic inclusions and surface structures

    DEFF Research Database (Denmark)

    Andersen, Lars Vabbersgaard; Bucinskas, Paulius; Persson, Peter

    2016-01-01

    Ground vibration from traffic is a source of nuisance in urbanized areas. Trenches and wave barriers can provide mitigation of vibrations, but single barriers need to have a large depth to be effective-especially in the low-frequency range relevant to traffic-induced vibration. Alternatively...

  4. Vibrational properties of homopolar and heteropolar surfaces and interfaces of the CdTe/HgTe system

    International Nuclear Information System (INIS)

    Rey Gonzalez, R.; Camacho B, A.; Quiroga, L.

    1993-08-01

    We present results of calculations for the density of vibrational modes for (001) and (111) homopolar, as well as for (011) heteropolar free surfaces of CdTe and HgTe. A rigid-ion model with a dynamical matrix parametrization including force constants up to second neighbours is used. We report on the existence of highly localized surface resonant modes at the top of the acoustic branch for CdTe and the bottom of the optical branch for HgTe. A different behaviour in the three directions analysed is found. The interface atomic planes show themselves as phonon gapless layers. The contribution of in-plane and out-of-plane vibration is analysed for both the surface and interface cases. (author). 7 refs, 7 figs

  5. 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).

  6. 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.

  7. Non-contact measurement of facial surface vibration patterns during singing by scanning laser Doppler vibrometer.

    Science.gov (United States)

    Kitamura, Tatsuya; Ohtani, Keisuke

    2015-01-01

    This paper presents a method of measuring the vibration patterns on facial surfaces by using a scanning laser Doppler vibrometer (LDV). The surfaces of the face, neck, and body vibrate during phonation and, according to Titze (2001), these vibrations occur when aerodynamic energy is efficiently converted into acoustic energy at the glottis. A vocalist's vibration velocity patterns may therefore indicate his or her phonatory status or singing skills. LDVs enable laser-based non-contact measurement of the vibration velocity and displacement of a certain point on a vibrating object, and scanning LDVs permit multipoint measurements. The benefits of scanning LDVs originate from the facts that they do not affect the vibrations of measured objects and that they can rapidly measure the vibration patterns across planes. A case study is presented herein to demonstrate the method of measuring vibration velocity patterns with a scanning LDV. The objective of the experiment was to measure the vibration velocity differences between the modal and falsetto registers while three professional soprano singers sang sustained vowels at four pitch frequencies. The results suggest that there is a possibility that pitch frequency are correlated with vibration velocity. However, further investigations are necessary to clarify the relationships between vibration velocity patterns and phonation status and singing skills.

  8. The impact of accelerometer mounting methods on the level of vibrations recorded at ground surface

    Directory of Open Access Journals (Sweden)

    Krzysztof Czech

    2014-08-01

    Full Text Available The paper presents the results of field research based on the measurements of accelerations recorded at ground surface. The source of the vibration characterized by high repetition rate of pulse parameters was light falling weight deflectometer ZFG-01. Measurements of vibrations have been carried out using top quality high-precision measuring system produced by Brüel&Kiær. Accelerometers were mounted on a sandy soil surface at the measuring points located radially at 5-m and 10-m distances from the source of vibration. The paper analyses the impact that the method of mounting accelerometers on the ground has on the level of the recorded values of accelerations of vibrations. It has been shown that the method of attaching the sensor to the surface of the ground is crucial for the credibility of the performed measurements.[b]Keywords[/b]: geotechnics, surface vibrations, ground, vibration measurement

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

    Science.gov (United States)

    Martin, J. D. D.

    2013-05-01

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

  10. 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.)

  11. 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.

  12. 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)

  13. Signatures of the Giant Pairing Vibration in the 14C and 15C atomic nuclei.

    Science.gov (United States)

    Cappuzzello, F; Carbone, D; Cavallaro, M; Bondì, M; Agodi, C; Azaiez, F; Bonaccorso, A; Cunsolo, A; Fortunato, L; Foti, A; Franchoo, S; Khan, E; Linares, R; Lubian, J; Scarpaci, J A; Vitturi, A

    2015-03-27

    Giant resonances are collective excitation modes for many-body systems of fermions governed by a mean field, such as the atomic nuclei. The microscopic origin of such modes is the coherence among elementary particle-hole excitations, where a particle is promoted from an occupied state below the Fermi level (hole) to an empty one above the Fermi level (particle). The same coherence is also predicted for the particle-particle and the hole-hole excitations, because of the basic quantum symmetry between particles and holes. In nuclear physics, the giant modes have been widely reported for the particle-hole sector but, despite several attempts, there is no precedent in the particle-particle and hole-hole ones, thus making questionable the aforementioned symmetry assumption. Here we provide experimental indications of the Giant Pairing Vibration, which is the leading particle-particle giant mode. An immediate implication of it is the validation of the particle-hole symmetry.

  14. 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.

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

    International Nuclear Information System (INIS)

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

    1994-01-01

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

  16. The Investigations of Friction under Die Surface Vibration in Cold Forging Process

    DEFF Research Database (Denmark)

    Jinming, Sha

    of the application of ultrasonic vibration on drawing, rolling and other metal forming process show that the load and friction coefficient would be decreased with the presence of ultrasonic vibration. Investigations on forging processes and under low frequency, especially the quantitative analysis of friction......The objective of this thesis is to fundamentally study the influence of die surface vibration on friction under low frequency in metal forging processes. The research includes vibrating tool system design for metal forming, theoretical and experimental investigations, and finite element simulations...... on die surface vibration in forging process. After a general introduction to friction mechanisms and friction test techniques in metal forming, the application of ultrasonic vibration in metal forming, the influence of sliding velocity on friction is described. Some earlier investigations...

  17. Innovative approach to produce submicron drug particles by vibrational atomization spray drying: influence of the type of solvent and surfactant.

    Science.gov (United States)

    Durli, T L; Dimer, F A; Fontana, M C; Pohlmann, A R; Beck, R C R; Guterres, S S

    2014-08-01

    Spray drying is a technique used to produce solid particles from liquid solutions, emulsions or suspensions. Buchi Labortechnik developed the latest generation of spray dryers, Nano Spray Dryer B-90. This study aims to obtain, directly, submicron drug particles from an organic solution, employing this equipment and using dexamethasone as a model drug. In addition, we evaluated the influence of both the type of solvent and surfactant on the properties of the powders using a 3(2) full factorial analysis. The particles were obtained with high yields (above 60%), low water content (below 2%) and high drug content (above 80%). The surface tension and the viscosity were strongly influenced by the type of solvent. The highest powder yields were obtained for the highest surface tension and the lowest viscosity of the drug solutions. The use of ionic surfactants led to higher process yields. The laser diffraction technique revealed that the particles deagglomerate into small ones with submicrometric size, (around 1 µm) that was also observed by scanning electron microscopy. Interaction between the raw materials in the spray-dried powders was verified by calorimetric analysis. Thus, it was possible to obtain dexamethasone submicrometric particles by vibrational atomization from organic solution.

  18. Surface Adsorption in Nonpolarizable Atomic Models.

    Science.gov (United States)

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

    2014-12-09

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

  19. The influence of vibrations on surface roughness formed during precision boring

    Directory of Open Access Journals (Sweden)

    Korzeniewski Dariusz

    2017-01-01

    Full Text Available In this paper, the analysis of vibrations on surface roughness generated during boring with the application of the conventional boring tool and one with the damper is presented. The experiments included the measurement of vibration accelerations carried out with the piezoelectric sensor, as well as the evaluation of surface roughness parameters after each machining pass. The obtained results reveal that in the investigated range, no stability loss was found. Furthermore, the growth of the rotational speed induces the increase of vibration level, as well as the growth of the differences between the vibration values generated during boring with the conventional tool and one equipped with damper. Vibrations have also the direct influence on the machined surface roughness. In case of the tool equipped with the damper, the tool’s overhang L had more intense influence than rotational speed n. However, for the conventional boring tool this dependency was unequivocal.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1995-09-01

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

  1. 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...

  2. Ultrasonic pumping of liquids in the two directions of a vertical tube by a vibrating surface

    DEFF Research Database (Denmark)

    Santillan, Arturo Orozco; Cutanda Henriquez, Vicente

    2010-01-01

    It has been reported that it is possible to pump a liquid into the interior of a vertical pipe when its lower end is facing a vibrating plane surface immersed in the liquid. The column of liquid pumped in a thin pipe can be higher than 2 m if the gap between the pipe end and the vibrating horizon...

  3. Minimization of Surface Roughness and Tool Vibration in CNC Milling Operation

    Directory of Open Access Journals (Sweden)

    Sukhdev S. Bhogal

    2015-01-01

    Full Text Available Tool vibration and surface roughness are two important parameters which affect the quality of the component and tool life which indirectly affect the component cost. In this paper, the effect of cutting parameters on tool vibration, and surface roughness has been investigated during end milling of EN-31 tool steel. Response surface methodology (RSM has been used to develop mathematical model for predicting surface finish, tool vibration and tool wear with different combinations of cutting parameters. The experimental results show that feed rate is the most dominating parameter affecting surface finish, whereas cutting speed is the major factor effecting tool vibration. The results of mathematical model are in agreement with experimental investigations done to validate the mathematical model.

  4. Analysis of structure and vibrational dynamics of the BeTe(001) surface using X-ray diffraction, Raman spectroscopy, and density functional theory

    DEFF Research Database (Denmark)

    Kumpf, C.; Müller, A.; Weigand, W.

    2003-01-01

    The atomic structure and lattice dynamics of epitaxial BeTe(001) thin films are derived from surface x-ray diffraction and Raman spectroscopy. On the Te-rich BeTe(001) surface [1 (1) over bar0]-oriented Te dimers are identified. They cause a (2 X 1) superstructure and induce a pronounced buckling...... geometry and the vibration modes are in very good agreement with the results of density functional theory calculations....

  5. Non-contact measurement of facial surface vibration patterns during singing by scanning laser Doppler vibrometer

    Directory of Open Access Journals (Sweden)

    Tatsuya eKitamura

    2015-11-01

    Full Text Available This paper presents a method of measuring the vibration patterns onfacial surfaces by using a scanning laser Doppler vibrometer(LDV. The surfaces of the face, neck, and body vibrate duringphonation and, according to Titze (2001, these vibrations occur whenaerodynamic energy is efficiently converted into acoustic energy atthe glottis. A vocalist's vibration velocity patterns may thereforeindicate his or her phonatory status or singing skills. LDVs enablelaser-based non-contact measurement of the vibration velocity anddisplacement of a certain point on a vibrating object, and scanningLDVs permit multipoint measurements. The benefits of scanning LDVsoriginate from the facts that they do not affect the vibrations ofmeasured objects and that they can rapidly measure the vibrationpatterns across planes. A case study is presented herein todemonstrate the method of measuring vibration velocity patterns with ascanning LDV. The objective of the experiment was to measure thevibration velocity differences between the modal and falsettoregisters while three professional soprano singers sang sustainedvowels at four pitch frequencies. The results suggest that there is apossibility that pitch frequency are correlated with vibrationvelocity. However, further investigations are necessary to clarify therelationships between vibration velocity patterns and phonation statusand singing skills.

  6. 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

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

    CERN Document Server

    Davydov, S Y

    2001-01-01

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

  8. Surface spectroscopy using inelastic scattering of He atoms

    International Nuclear Information System (INIS)

    Doak, R.B.

    1986-01-01

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

  9. Ground state potential energy surfaces around selected atoms from resonant inelastic x-ray scattering.

    Science.gov (United States)

    Schreck, Simon; Pietzsch, Annette; Kennedy, Brian; Såthe, Conny; Miedema, Piter S; Techert, Simone; Strocov, Vladimir N; Schmitt, Thorsten; Hennies, Franz; Rubensson, Jan-Erik; Föhlisch, Alexander

    2016-01-29

    Thermally driven chemistry as well as materials' functionality are determined by the potential energy surface of a systems electronic ground state. This makes the potential energy surface a central and powerful concept in physics, chemistry and materials science. However, direct experimental access to the potential energy surface locally around atomic centers and to its long-range structure are lacking. Here we demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering at vibrational resolution is utilized to determine ground state potential energy surfaces locally and detect long-range changes of the potentials that are driven by local modifications. We show how the general concept is applicable not only to small isolated molecules such as O2 but also to strongly interacting systems such as the hydrogen bond network in liquid water. The weak perturbation to the potential energy surface through hydrogen bonding is observed as a trend towards softening of the ground state potential around the coordinating atom. The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currently accelerating and will enable broad application of the presented approach. With this multidimensional potential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future.

  10. Polymer Adsorption on Graphite and CVD Graphene Surfaces Studied by Surface-Specific Vibrational Spectroscopy.

    Science.gov (United States)

    Su, Yudan; Han, Hui-Ling; Cai, Qun; Wu, Qiong; Xie, Mingxiu; Chen, Daoyong; Geng, Baisong; Zhang, Yuanbo; Wang, Feng; Shen, Y R; Tian, Chuanshan

    2015-10-14

    Sum-frequency vibrational spectroscopy was employed to probe polymer contaminants on chemical vapor deposition (CVD) graphene and to study alkane and polyethylene (PE) adsorption on graphite. In comparing the spectra from the two surfaces, it was found that the contaminants on CVD graphene must be long-chain alkane or PE-like molecules. PE adsorption from solution on the honeycomb surface results in a self-assembled ordered monolayer with the C-C skeleton plane perpendicular to the surface and an adsorption free energy of ∼42 kJ/mol for PE(H(CH2CH2)nH) with n ≈ 60. Such large adsorption energy is responsible for the easy contamination of CVD graphene by impurity in the polymer during standard transfer processes. Contamination can be minimized with the use of purified polymers free of PE-like impurities.

  11. Investigation of sandwich material surface created by abrasive water jet (AWJ via vibration emission

    Directory of Open Access Journals (Sweden)

    P. Hreha

    2014-01-01

    Full Text Available The paper presents research a of abrasive waterjet cutting of heterogeneous “sandwich“ material with different Young modulus of elasticity of the cutted surface geometry by means of vibration emission. In order to confirm hypothetical assumptions about direct relation between vibration emission and surface quality an experiment in heterogeneous material consisting of stainless steel (DIN 1.4006 / AISI 410 and alloy AlCuMg2 has been provided.

  12. Effect of re-vibration on the compressive strength and surface hardness of concrete

    Science.gov (United States)

    Koh, H. B.; Yeoh, D.; Shahidan, S.

    2017-11-01

    This paper reports the results of experimental investigations carried out on the effect of re-vibration on the compressive strength and surface hardness of normal weight concrete. Five different concrete mixes with varying water cement ratio ranging from 0.35 to 0.7 were prepared. The compacted concrete was subjected to re-vibration during the initial setting time period. During the initial setting time, the compacted concrete was re-vibrated at the time of 30 minutes up to 150 minutes of an interval of 30 minutes. The compressive strength and surface hardness of re-vibrated concrete were tested at the age of 35 days. The experimental results showed a significant increment of compressive strength and surface hardness in all re-vibrated concrete. In general, the maximum gain in compressive strength and surface hardness was when the re-vibration occurred at the initial setting time of 2 hours. The average increasing of the compressive strength of concrete by re-vibration is ranging from 3.5% to 21.8%.

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

    Science.gov (United States)

    Miret-Artés, Salvador; Pollak, Eli

    2012-07-01

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

  14. 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

  15. 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)

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

    Science.gov (United States)

    Williams, Christopher Glen

    Surface self-assembly is a promising way to introduce functionality to a surface through design at the molecular level. These self-assembled species allow for new on-surface type reactions to be observed and studied. The experiments described in this thesis demonstrate that the molecules used in self-assembly can potentially lead to interesting synthesis pathways and can be used to explore previously under-researched reaction pathways and surface molecular architecture activity or stability. Alkanes are an unreactive species typically used for driving molecular assembly in surface structures. However, with molecular design, alkanes are capable of reacting on surfaces not typically associated with alkane reactivity. Utilizing high-resolution electron energy loss spectroscopy (HREELS) and octaethylporphyrin, we could observe that dehydrogenation is possible on Cu(100) and Ag(111) surfaces at 500 and 610 K respectively. HREELS revealed that after the dehydrogenation, the molecule undergoes an intramolecular C-C bond formation leading to a tetrabenzo-porphyrin structure. Controls with deposited tetrabenzo-porphyrin were performed to verify the structure. This work provides the first example of dehydrocyclization on Cu(100) and Ag(111) to be analyzed by vibrational spectroscopy. Alkyl species in the 1,3,5-tris-(3,5-diethylphenyl)benzene molecule also undergo a dehydrogenation on Cu(100) and Au(111) at 450 and 500 K. The design of this molecule does not let the intramolecular dehydrocyclization reaction take place, but instead the dehydrogenation leads to intermolecular C-C bond formation between molecular species as noted by the formation of extended structure across the surface. Controls with triphenyl-benzene were done to help characterize the peaks in the spectra and observe varying reactivity when the ethyl groups are absent. The fabrication of uniform single-site metal centers at surfaces is important for higher selectivity in next-generation heterogeneous

  17. Vibrational Relaxation of Ground-State Oxygen Molecules With Atomic Oxygen and Carbon Dioxide

    Science.gov (United States)

    Saran, D. V.; Pejakovic, D. A.; Copeland, R. A.

    2008-12-01

    Vertical water vapor profiles are key to understanding the composition and energy budget in the mesosphere and lower thermosphere (MLT). The SABER instrument onboard NASA's TIMED satellite measures such profiles by detecting H2O(ν2) emission in the 6.8 μm region. Collisional deactivation of vibrationally excited O2, O2(X3Σ-g, υ = 1) + H2O ↔ O2(X3Σ-g, υ = 0) + H2O(ν2), is an important source of H2O(ν2). A recent study has identified two other processes involving excited O2 that control H2O(ν2) population in the MLT: (1) the vibrational-translational (V-T) relaxation of O2(X3Σ-g, υ = 1) level by atomic oxygen and (2) the V-V exchange between CO2 and excited O2 molecules [1]. Over the past few years SRI researchers have measured the atomic oxygen removal process mentioned above at room temperature [2] and 240 K [3]. These measurements have been incorporated into the models for H2O(ν2) emission [1]. Here we report laboratory studies of the collisional removal of O2(X3Σ-g, υ = 1) by O(3P) at room temperature and below, reaching temperatures relevant to mesopause and polar summer MLT (~150 K). Instead of directly detecting the O2(X3Σ-g, υ = 1) population, a technically simpler approach is used in which the υ = 1 level of the O2(a1Δg) state is monitored. A two-laser method is employed, in which the pulsed output of the first laser near 285 nm photodissociates ozone to produce atomic oxygen and O2(a1Δg, υ = 1), and the pulsed output of the second laser detects O2(a1Δg, υ = 1) via resonance-enhanced multiphoton ionization. With ground-state O2 present, owing to the rapid equilibration of the O2(X3Σ-g, υ = 1) and O2(a1Δg, υ = 1) populations via the processes O2(a1Δg, υ = 1) + O2(X3Σ-g, υ = 0) ↔ O2(a1Δg, υ = 0) + O2(X3Σ-g, υ = 1), the information on the O2(X3Σ-g, υ = 1) kinetics is extracted from the O2(a1Δg, υ = 1) temporal evolution. In addition, measurements of the removal of O2(X3Σ-g, υ = 1) by CO2 at room temperature will also

  18. Optically excited structural transition in atomic wires on surfaces at the quantum limit

    Science.gov (United States)

    Frigge, T.; Hafke, B.; Witte, T.; Krenzer, B.; Streubühr, C.; Samad Syed, A.; Mikšić Trontl, V.; Avigo, I.; Zhou, P.; Ligges, M.; von der Linde, D.; Bovensiepen, U.; Horn-von Hoegen, M.; Wippermann, S.; Lücke, A.; Sanna, S.; Gerstmann, U.; Schmidt, W. G.

    2017-03-01

    Transient control over the atomic potential-energy landscapes of solids could lead to new states of matter and to quantum control of nuclear motion on the timescale of lattice vibrations. Recently developed ultrafast time-resolved diffraction techniques combine ultrafast temporal manipulation with atomic-scale spatial resolution and femtosecond temporal resolution. These advances have enabled investigations of photo-induced structural changes in bulk solids that often occur on timescales as short as a few hundred femtoseconds. In contrast, experiments at surfaces and on single atomic layers such as graphene report timescales of structural changes that are orders of magnitude longer. This raises the question of whether the structural response of low-dimensional materials to femtosecond laser excitation is, in general, limited. Here we show that a photo-induced transition from the low- to high-symmetry state of a charge density wave in atomic indium (In) wires supported by a silicon (Si) surface takes place within 350 femtoseconds. The optical excitation breaks and creates In-In bonds, leading to the non-thermal excitation of soft phonon modes, and drives the structural transition in the limit of critically damped nuclear motion through coupling of these soft phonon modes to a manifold of surface and interface phonons that arise from the symmetry breaking at the silicon surface. This finding demonstrates that carefully tuned electronic excitations can create non-equilibrium potential energy surfaces that drive structural dynamics at interfaces in the quantum limit (that is, in a regime in which the nuclear motion is directed and deterministic). This technique could potentially be used to tune the dynamic response of a solid to optical excitation, and has widespread potential application, for example in ultrafast detectors.

  19. Determination by vibrational spectra of the strength and the bond length of atoms U and O in uranyl complexes

    International Nuclear Information System (INIS)

    Rodriguez S, A.; Martinez Q, E.

    1996-01-01

    The vibrational spectra of different uranyl compounds were studied. The wave number was related to the harmonic oscillator model and to the mathematical expression of Badger as modified by Jones, to determine the strength and the bond length of atoms U and O in UO 2 2+ . A mathematical simplification develop by us is proposed and its results compared with values obtained by other methods. (Author)

  20. 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

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

    NARCIS (Netherlands)

    DORENBOS, G; BREEMAN, M; BOERMA, DO

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

  2. Vibrational Surface Electron-Energy-Loss Spectroscopy Probes Confined Surface-Phonon Modes

    Directory of Open Access Journals (Sweden)

    Hugo Lourenço-Martins

    2017-12-01

    Full Text Available Recently, two reports [Krivanek et al. Nature (London 514, 209 (2014NATUAS0028-083610.1038/nature13870, Lagos et al. Nature (London 543, 529 (2017NATUAS0028-083610.1038/nature21699] have demonstrated the amazing possibility to probe vibrational excitations from nanoparticles with a spatial resolution much smaller than the corresponding free-space phonon wavelength using electron-energy-loss spectroscopy (EELS. While Lagos et al. evidenced a strong spatial and spectral modulation of the EELS signal over a nanoparticle, Krivanek et al. did not. Here, we show that discrepancies among different EELS experiments as well as their relation to optical near- and far-field optical experiments [Dai et al. Science 343, 1125 (2014SCIEAS0036-807510.1126/science.1246833] can be understood by introducing the concept of confined bright and dark surface phonon modes, whose density of states is probed by EELS. Such a concise formalism is the vibrational counterpart of the broadly used formalism for localized surface plasmons [Ouyang and Isaacson Philos. Mag. B 60, 481 (1989PMABDJ1364-281210.1080/13642818908205921, García de Abajo and Aizpurua Phys. Rev. B 56, 15873 (1997PRBMDO0163-182910.1103/PhysRevB.56.15873, García de Abajo and Kociak Phys. Rev. Lett. 100, 106804 (2008PRLTAO0031-900710.1103/PhysRevLett.100.106804, Boudarham and Kociak Phys. Rev. B 85, 245447 (2012PRBMDO1098-012110.1103/PhysRevB.85.245447]; it makes it straightforward to predict or interpret phenomena already known for localized surface plasmons such as environment-related energy shifts or the possibility of 3D mapping of the related surface charge densities [Collins et al. ACS Photonics 2, 1628 (2015APCHD52330-402210.1021/acsphotonics.5b00421].

  3. Vibrational Surface Electron-Energy-Loss Spectroscopy Probes Confined Surface-Phonon Modes

    Science.gov (United States)

    Lourenço-Martins, Hugo; Kociak, Mathieu

    2017-10-01

    Recently, two reports [Krivanek et al. Nature (London) 514, 209 (2014), 10.1038/nature13870, Lagos et al. Nature (London) 543, 529 (2017), 10.1038/nature21699] have demonstrated the amazing possibility to probe vibrational excitations from nanoparticles with a spatial resolution much smaller than the corresponding free-space phonon wavelength using electron-energy-loss spectroscopy (EELS). While Lagos et al. evidenced a strong spatial and spectral modulation of the EELS signal over a nanoparticle, Krivanek et al. did not. Here, we show that discrepancies among different EELS experiments as well as their relation to optical near- and far-field optical experiments [Dai et al. Science 343, 1125 (2014), 10.1126/science.1246833] can be understood by introducing the concept of confined bright and dark surface phonon modes, whose density of states is probed by EELS. Such a concise formalism is the vibrational counterpart of the broadly used formalism for localized surface plasmons [Ouyang and Isaacson Philos. Mag. B 60, 481 (1989), 10.1080/13642818908205921, García de Abajo and Aizpurua Phys. Rev. B 56, 15873 (1997), 10.1103/PhysRevB.56.15873, García de Abajo and Kociak Phys. Rev. Lett. 100, 106804 (2008), 10.1103/PhysRevLett.100.106804, Boudarham and Kociak Phys. Rev. B 85, 245447 (2012), 10.1103/PhysRevB.85.245447]; it makes it straightforward to predict or interpret phenomena already known for localized surface plasmons such as environment-related energy shifts or the possibility of 3D mapping of the related surface charge densities [Collins et al. ACS Photonics 2, 1628 (2015), 10.1021/acsphotonics.5b00421].

  4. Calculation and fitting of potential energy and dipole moment surfaces for the water molecule: Fully ab initio determination of vibrational transition energies and band intensities

    International Nuclear Information System (INIS)

    Kedziora, G.S.; Shavitt, I.

    1997-01-01

    Potential energy and dipole moment surfaces for the water molecule have been generated by multireference singles-and-doubles configuration interaction calculations using a large basis set of the averaged-atomic-natural-orbital type and a six-orbital-six-electron complete-active-space reference space. The surfaces are suitable for modeling vibrational transitions up to about 11000cm -1 above the ground state. A truncated singular-value decomposition method has been used to fit the surfaces. This fitting method is numerically stable and is a useful tool for examining the effectiveness of various fitting function forms in reproducing the calculated surface points and in extrapolating beyond these points. The fitted surfaces have been used for variational calculations of the 30 lowest band origins and the corresponding band intensities for transitions from the ground vibrational state. With a few exceptions, the results compare well with other calculations and with experimental data. copyright 1997 American Institute of Physics

  5. Atomic and molecular layer deposition for surface modification

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  6. 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.

  7. Melt expulsion during ultrasonic vibration-assisted laser surface processing of austenitic stainless steel.

    Science.gov (United States)

    Alavi, S Habib; Harimkar, Sandip P

    2015-05-01

    Simultaneous application of ultrasonic vibrations during conventional materials processing (casting, welding) and material removal processes (machining) has recently been gaining widespread attention due to improvement in metallurgical quality and efficient material removal, respectively. In this paper, ultrasonic vibration-assisted laser surface melting of austenitic stainless steel (AISI 316) is reported. While the application of ultrasonic vibrations during laser processing delays the laser interaction with material due to enhancement of surface convection, it resulted in expulsion of melt from the irradiated region (forming craters) and transition from columnar to equiaxed dendritic grain structure in the resolidified melt films. Systematic investigations on the effect of ultrasonic vibrations (with vibrations frequency of 20 kHz and power output in the range of 20-40%) on the development of microstructure during laser surface melting (with laser power of 900 W and irradiation time in the range of 0.30-0.45 s) are reported. The results indicate that the proposed ultrasonic vibration-assisted laser processing can be designed for efficient material removal (laser machining) and improved equiaxed microstructure (laser surface modifications) during materials processing. Copyright © 2015 Elsevier B.V. All rights reserved.

  8. Mechanisms of subthreshold atomic emission from solid surfaces

    International Nuclear Information System (INIS)

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

    1994-01-01

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

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

    Science.gov (United States)

    Sobel, Nicolas; Hess, Christian

    2015-12-07

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

  10. 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.

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

    Science.gov (United States)

    2015-09-03

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

  12. 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

  13. Origin of the pre-edge structure at the Al K-edge: The role of atomic vibrations

    Science.gov (United States)

    Cabaret, Delphine; Brouder, Christian

    2009-11-01

    We present a detailed analysis of the pre-edge peak present in the Al K-edge XANES spectra of corundum (α-Al2O3) and diaspore (α-AlOOH), as measured at room temperature. This is achieved by XANES and DOS calculations performed using the density functional theory in a pseudopotential plane-wave framework. The XANES calculations carried out for the equilibrium atomic positions do not reproduce the pre-edge of corundum and partially reproduce it in the case of diaspore. It is shown that the electronic transitions occuring in the pre-edge involves the 3s empty states of the aluminium absorbing atom. The Al 3s states can be probed in the electric dipole approximation via a p-s mixing, which is possible only if the Al site is not centrosymmetric. Although Al does not occupy an inversion center in the two minerals under study, the p-s mixing is too weak to provide a pre-edge feature in good agreement with experiment. The deviation from centrosymmetry can be enhanced by the atomic vibrations. We develop a theory that takes into account the atomic vibrations directly in the calculation of the absorption cross section, based on the Born-Oppenheimer approximation. This theory is applied to corundum and diaspore and yields satisfactory results in the pre-edge region.

  14. Vibration analysis of bonded double-FGM viscoelastic nanoplate systems based on a modified strain gradient theory incorporating surface effects

    Science.gov (United States)

    Jamalpoor, Ali; Kiani, Ali

    2017-03-01

    On the basis of the modified strain gradient theory, the present paper deals with the theoretical analysis of the free vibration of coupled double-FGM viscoelastic nanoplates by Kelvin-Voigt visco-Pasternak medium. To establish static equilibrium of atoms on the each nanoplate surface, the effects of the surface layers are considered. The properties of material in the thickness direction vary according to the power low distribution. Kirchhoff plate assumption and Hamilton's variational principle are employed to achieve the partial differential equations for three different cases of vibration (out-of-phase, in-phase, and one nanoplate of the system being stationary) and corresponding boundary conditions. Navier's approach which satisfies the simply supported boundary conditions applied to analytically investigate the size effect on the natural frequencies of double-FGM viscoelastic nanoplate systems. Numerical studies are carried out to illustrate the influence of viscoelastic damping structural of the nanoplates, damping coefficient of the visco-Pasternak medium, independent length scale parameter, aspect ratio, surface properties, and other factors on the frequency behavior system. Some numerical results of this research illustrate that the frequencies may increase or decrease with respect to the sign of the surface properties of FGMs.

  15. Analysis of rotation-vibration relative equilibria on the example of a tetrahedral four atom molecule

    NARCIS (Netherlands)

    Efstathiou, K; Sadovskii, DA; Zhilinskii, BI

    2004-01-01

    We study relative equilibria ( RE) of a nonrigid molecule, which vibrates about a well-defined equilibrium configuration and rotates as a whole. Our analysis unifies the theory of rotational and vibrational RE. We rely on the detailed study of the symmetry group action on the initial and reduced

  16. Surface energy effect on free vibration of nano-sized piezoelectric double-shell structures

    Science.gov (United States)

    Fang, Xue-Qian; Zhu, Chang-Song; Liu, Jin-Xi; Liu, Xiang-Lin

    2018-01-01

    Combining Goldenveizer-Novozhilov shell theory, thin plate theory and electro-elastic surface theory, the size-dependent vibration of nano-sized piezoelectric double-shell structures under simply supported boundary condition is presented, and the surface energy effect on the natural frequencies is discussed. The displacement components of the cylindrical nano-shells and annular nano-plates are expanded as the superposition of standard Fourier series based on Hamilton's principle. The total stresses with consideration of surface energy effect are derived, and the total energy function is obtained by using Rayleigh-Ritz energy method. The free vibration equation is solved, and the natural frequency is analyzed. In numerical examples, it is found that the surface elastic constant, piezoelectric constant and surface residual stress show different effects on the natural frequencies. The effect of surface piezoelectric constant is the maximum. The effect of dimensions of the double-shell under different surface material properties is also examined.

  17. Surface tension and orthobaric densities for vibrating square well dumbbells. I.

    Science.gov (United States)

    Chapela, Gustavo A; Alejandre, José

    2010-03-14

    Surface tensions and liquid-vapor orthobaric densities are calculated for a wide variety of vibrating square well dumbbells using discontinuous molecular dynamics simulations. The size of the vibration well, the elongation or bond distance of the two particles of the dumbbell, the asymmetry in size (and interaction range) of the two particles, and the depth of the interaction well are the variables whose effects are systematically evaluated in this work. Extensive molecular dynamics simulations were carried out and the orthobaric liquid-vapor densities are compared with those obtained previously by other authors using different methods of simulation for rigid and vibrating square well dumbbells. Surface tension values are reported for the first time for homonuclear and heteronuclear vibrating square well dumbbells as well as for all the simulated series. The molecular dynamics results of tangent homonuclear dumbbells are compared with those from Monte Carlo simulations also obtained in this work, as a way of checking the order of magnitude of the molecular dynamics results. The size of the vibration well is shown to have a small influence on the resulting properties. Decreasing elongation and the size of the second particle increase critical temperatures, liquid densities, and surface tensions. Moderate increases in the depth of the interaction well have the same effect. For larger asymmetries of the depth of the interaction well on the dumbbell particles, a strong association phenomenon is observed and the main effects are a maximum on the critical temperature for increasing well depth and a decrease in the surface tension.

  18. Reduced Near-Resonant Vibrational Coupling at the Surfaces of Liquid Water and Ice.

    Science.gov (United States)

    Smit, Wilbert J; Versluis, Jan; Backus, Ellen H G; Bonn, Mischa; Bakker, Huib J

    2018-02-26

    We study the resonant interaction of the OH stretch vibrations of water molecules at the surfaces of liquid water and ice using heterodyne-detected sum-frequency generation (HD-SFG) spectroscopy. By studying different isotopic mixtures of H 2 O and D 2 O, we vary the strength of the interaction, and we monitor the resulting effect on the HD-SFG spectrum of the OH stretch vibrations. We observe that the near-resonant coupling effects are weaker at the surface than in the bulk, both for water and ice, indicating that for both phases of water the OH vibrations are less strongly delocalized at the surface than in the bulk.

  19. 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.

  20. 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.

  1. Effect of surface structure on catalytic reactions: A sum frequency generation surface vibrational spectroscopy study

    Energy Technology Data Exchange (ETDEWEB)

    McCrea, Keith Ryan [Univ. of California, Berkeley, CA (United States)

    2001-01-01

    In the results discussed above, it is clear that Sum Frequency Generation (SFG) is a unique tool that allows the detection of vibrational spectra of adsorbed molecules present on single crystal surfaces under catalytic reaction conditions. Not only is it possible to detect active surface intermediates, it is also possible to detect spectator species which are not responsible for the measured turnover rates. By correlating high-pressure SFG spectra under reaction conditions and gas chromatography (GC) kinetic data, it is possible to determine which species are important under reaction intermediates. Because of the flexibility of this technique for studying surface intermediates, it is possible to determine how the structures of single crystal surfaces affect the observed rates of catalytic reactions. As an example of a structure insensitive reaction, ethylene hydrogenation was explored on both Pt(111) and Pt(100). The rates were determined to be essentially the same. It was observed that both ethylidyne and di-σ bonded ethylene were present on the surface under reaction conditions on both crystals, although in different concentrations. This result shows that these two species are not responsible for the measured turnover rate, as it would be expected that one of the two crystals would be more active than the other, since the concentration of the surface intermediate would be different on the two crystals. The most likely active intermediates are weakly adsorbed molecules such as π-bonded ethylene and ethyl. These species are not easily detected because their concentration lies at the detection limit of SFG. The SFG spectra and GC data essentially show that ethylene hydrogenation is structure insensitive for Pt(111) and Pt(100). SFG has proven to be a unique and excellent technique for studying adsorbed species on single crystal surfaces under high-pressure catalytic reactions. Coupled with kinetic data obtained from gas chromatography measurements, it can give

  2. Towards modelling the vibrational signatures of functionalized surfaces: carboxylic acids on H-Si(111) surfaces

    Science.gov (United States)

    Giresse Tetsassi Feugmo, Conrard; Champagne, Benoît; Caudano, Yves; Cecchet, Francesca; Chabal, Yves J.; Liégeois, Vincent

    2012-03-01

    In this work, we investigate the adsorption process of two carboxylic acids (stearic and undecylenic) on a H-Si(111) surface via the calculation of structural and energy changes as well as the simulation of their IR and Raman spectra. The two molecules adsorb differently at the surface since the stearic acid simply physisorbs while the undecylenic acid undergoes a chemical reaction with the hydrogen atoms of the surface. This difference is observed in the change of geometry during the adsorption. Indeed, the chemisorption of the undecylenic acid has a bigger impact on the structure than the physisorption of the stearic acid. Consistently, the former is also characterized by a larger value of adsorption energy and a smaller value of the tilting angle with respect to the normal plane. For both the IR and Raman signatures, the spectra of both molecules adsorbed at the surface are in a first approximation the superposition of the spectra of the Si cluster and of the carboxylic acid considered individually. The main deviation from this simple observation is the peak of the stretching Si-H (ν(Si-H)) mode, which is split into two peaks upon adsorption. As expected, the splitting is bigger for the chemisorption than the physisorption. The modes corresponding to atomic displacements close to the adsorption site display a frequency upshift by a dozen wavenumbers. One can also see the disappearance of the peaks associated with the C=C double bond when the undecylenic acid chemisorbs at the surface. The Raman and IR spectra are complementary and one can observe here that the most active Raman modes are generally IR inactive. Two exceptions to this are the two ν(Si-H) modes which are active in both spectroscopies. Finally, we compare our simulated spectra with some experimental measurements and we find an overall good agreement.

  3. Towards modelling the vibrational signatures of functionalized surfaces: carboxylic acids on H-Si(111) surfaces

    International Nuclear Information System (INIS)

    Tetsassi Feugmo, Conrard Giresse; Champagne, Benoît; Liégeois, Vincent; Caudano, Yves; Cecchet, Francesca; Chabal, Yves J

    2012-01-01

    In this work, we investigate the adsorption process of two carboxylic acids (stearic and undecylenic) on a H-Si(111) surface via the calculation of structural and energy changes as well as the simulation of their IR and Raman spectra. The two molecules adsorb differently at the surface since the stearic acid simply physisorbs while the undecylenic acid undergoes a chemical reaction with the hydrogen atoms of the surface. This difference is observed in the change of geometry during the adsorption. Indeed, the chemisorption of the undecylenic acid has a bigger impact on the structure than the physisorption of the stearic acid. Consistently, the former is also characterized by a larger value of adsorption energy and a smaller value of the tilting angle with respect to the normal plane. For both the IR and Raman signatures, the spectra of both molecules adsorbed at the surface are in a first approximation the superposition of the spectra of the Si cluster and of the carboxylic acid considered individually. The main deviation from this simple observation is the peak of the stretching Si-H (ν(Si-H)) mode, which is split into two peaks upon adsorption. As expected, the splitting is bigger for the chemisorption than the physisorption. The modes corresponding to atomic displacements close to the adsorption site display a frequency upshift by a dozen wavenumbers. One can also see the disappearance of the peaks associated with the C=C double bond when the undecylenic acid chemisorbs at the surface. The Raman and IR spectra are complementary and one can observe here that the most active Raman modes are generally IR inactive. Two exceptions to this are the two ν(Si-H) modes which are active in both spectroscopies. Finally, we compare our simulated spectra with some experimental measurements and we find an overall good agreement. (paper)

  4. Engine classification using vibrations measured by Laser Doppler Vibrometer on different surfaces

    Science.gov (United States)

    Wei, J.; Liu, Chi-Him; Zhu, Zhigang; Vongsy, Karmon; Mendoza-Schrock, Olga

    2015-05-01

    In our previous studies, vehicle surfaces' vibrations caused by operating engines measured by Laser Doppler Vibrometer (LDV) have been effectively exploited in order to classify vehicles of different types, e.g., vans, 2-door sedans, 4-door sedans, trucks, and buses, as well as different types of engines, such as Inline-four engines, V-6 engines, 1-axle diesel engines, and 2-axle diesel engines. The results are achieved by employing methods based on an array of machine learning classifiers such as AdaBoost, random forests, neural network, and support vector machines. To achieve effective classification performance, we seek to find a more reliable approach to pick authentic vibrations of vehicle engines from a trustworthy surface. Compared with vibrations directly taken from the uncooperative vehicle surfaces that are rigidly connected to the engines, these vibrations are much weaker in magnitudes. In this work we conducted a systematic study on different types of objects. We tested different types of engines ranging from electric shavers, electric fans, and coffee machines among different surfaces such as a white board, cement wall, and steel case to investigate the characteristics of the LDV signals of these surfaces, in both the time and spectral domains. Preliminary results in engine classification using several machine learning algorithms point to the right direction on the choice of type of object surfaces to be planted for LDV measurements.

  5. FUNCTIONAL SURFACE MICROGEOMETRY PROVIDING THE DESIRED PERFORMANCE OF AN AIRCRAFT VIBRATION SENSOR

    Directory of Open Access Journals (Sweden)

    Yuriy S. Andreev

    2016-11-01

    Full Text Available Subject of Research. The paper deals with the methods of efficiency improving for piezoelectric vibration sensors used in aircraft industry to control the level of vibration of gas turbine engines. The study looks into the matter of surface microgeometry effect of the vibro sensor part on its transverse sensitivity ratio. Measures are proposed to improve the sensor performance without cost supplement by optimization of the functional surface microgeometry. Method. A method for determination of the best possible surface microgeometry within the specific production conditions is shown. Also, a method for microgeometry estimation of the functional surfaces using graphical criteria is used. Taguchi method is used for design of experiment for functional surfaces machining. The use of this method reduces significantly the number of experiments without validity loss. Main Results. The relationship between technological factors of manufacturing the vibration sensor parts and its sensitivity has been found out. The optimal surface machining methods and process conditions for parts ensuring the best possible sensitivity have been determined. Practical Relevance. Research results can be used by instrument-making companies to improve the process of piezoelectric vibration sensor design and manufacturing.

  6. 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.

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

  8. 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.

  9. 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.

  10. Vibration characteristics of aluminum surface subjected to ultrasonic waves and their effect on wetting behavior of solder droplets.

    Science.gov (United States)

    Ma, Lin; Xu, Zhiwu; Zheng, Kun; Yan, Jiuchun; Yang, Shiqin

    2014-03-01

    The vibration characteristics of an aluminum surface subjected to ultrasonic waves were investigated with a combination of numerical simulation and experimental testing. The wetting behavior of solder droplets on the vibrating aluminum surface was also examined. The results show that the vibration pattern of the aluminum surface is inhomogeneous. The amplitude of the aluminum surface exceeds the excitation amplitude in some zones, while the amplitude decreases nearly to zero in other zones. The distribution of the zero-amplitude zones is much less dependent on the strength of the vibration than on the location of the vibration source. The surface of the liquid solder vibrates at an ultrasonic frequency that is higher than the vibration source, and the amplitude of the liquid solder is almost twice that of the aluminum surface. The vibration of the surface of the base metal (liquid solder) correlates with the oxide film removal effect. Significant removal of the oxide film can be achieved within 2s when the amplitude of the aluminum surface is higher than 5.4 μm or when the amplitude of the liquid solder surface is higher than 10.2 μm. Copyright © 2013 Elsevier B.V. All rights reserved.

  11. Statistical analysis of surface roughness in turning based on cutting parameters and tool vibrations with response surface methodology (RSM)

    Science.gov (United States)

    Touati, Soufiane; Mekhilef, Slimane

    2018-03-01

    In this paper, we present an experimental study to determine the effect of the cutting conditions and tool vibration on the surface roughness in finish turning of 32CrMoV12-28 steel, using carbide cutting tool YT15. For these purposes, a linear quadratic model in interaction of connecting surface roughness (Ra, Rz) with different combinations of cutting parameters such as cutting speed, feed rate, depth of cut and tool vibration, in radial and in tangential cutting force directions (Vy) and (Vz) is elaborated. In order to express the degree of interaction of cutting parameters and tool vibration, a multiple linear regression and response surface methodology are adopted. The application of this statistical technique for predicting the surface roughness shows that the feed rate is the most dominant factor followed by the cutting speed. However, the depth of the cut and tool vibrations have secondary effect. The presented models have some interest since they are used in the cutting process optimization.

  12. The vibrational and buckling behaviors of piezoelectric nanobeams with surface effects

    International Nuclear Information System (INIS)

    Yan, Z; Jiang, L Y

    2011-01-01

    In this work, the influence of surface effects, including residual surface stress, surface elasticity and surface piezoelectricity, on the vibrational and buckling behaviors of piezoelectric nanobeams is investigated by using the Euler-Bernoulli beam theory. The surface effects are incorporated by applying the surface piezoelectricity model and the generalized Young-Laplace equations. The results demonstrate that surface effects play a significant role in predicting these behaviors. It is found that the influence of the residual surface stress and the surface piezoelectricity on the resonant frequencies and the critical electric potential for buckling is more prominent than the surface elasticity. The nanobeam boundary conditions are also found to influence the surface effects on these parameters. This study also shows that the resonant frequencies can be tuned by adjusting the applied electrical load. The present study is envisaged to provide useful insights for the design and applications of piezoelectric-beam-based nanodevices.

  13. 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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2004-06-30

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

  15. 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

  16. Effect of Vibration Training on Anaerobic Power and Quardroceps Surface EMG in Long Jumpers

    Science.gov (United States)

    Liu, Bin; Luo, Jiong

    2015-01-01

    Objective: To explore the anaerobic power and surface EMG (sEMG) of quardrocep muscle in lower extremities after single vibration training intervention. Methods: 8 excellent male long jumpers voluntarily participated in this study. Four intervention modes were devised, including high frequency high amplitude (HFHA,30Hz,6mm), low frequency low…

  17. Evaluation of Breaking Performance in Vibration-Assisted Electrostatic Surface Induction Actuator

    DEFF Research Database (Denmark)

    Nemoto, Takeru; Zsurzsan, Tiberiu-Gabriel; Yamamoto, Akio

    2015-01-01

    This paper evaluates breaking performance of an electrostatic surface induction actuator. The actuator is equipped with piezoelectric vibrator such that the friction between the slider and the stator electrodes can be dramatically reduced by squeeze-film effect. In such an actuator, the friction ...

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

    DEFF Research Database (Denmark)

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

    1999-01-01

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

  19. Rate coefficients for reactive elementary processes involving atoms and vibrationally excited molecules

    International Nuclear Information System (INIS)

    Lagana, A.; Ochoa de Aspuru, G.; Riganelli, A.; Garcia, E.

    1996-01-01

    To investigate reactions of atoms with simple molecules with new computation approaches and applying consolidated efficient numerical procedures to the calculation of experimental observables under a wide range of operating conditions were developed. A first family of reactions investigated using the described techniques and computational procedures are those of the nitrogen atom with some diatomic molecules (N 2 and O 2 ) as well as oxygen atom reactions with O 2 and HCl molecules

  20. Surface quality prediction model of nano-composite ceramics in ultrasonic vibration-assisted ELID mirror grinding

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Bo; Chen, Fan; Jia, Xiao-feng; Zhao, Chong-yang; Wang, Xiao-bo [Henan Polytechnic University, Jiaozuo (China)

    2017-04-15

    Ultrasonic vibration-assisted Electrolytic in-process dressing (ELID) grinding is a highly efficient and highly precise machining method. The surface quality prediction model in ultrasonic vibration-assisted ELID mirror grinding was studied. First, the interaction between grits and workpiece surface was analyzed according to kinematic mechanics, and the surface roughness model was developed. The variations in surface roughness under different parameters was subsequently calculated and analyzed by MATLAB. Results indicate that compared with the ordinary ELID grinding, ultrasonic vibration-assisted ELID grinding is superior, because it has more stable and better surface quality and has an improved range of ductile machining.

  1. Structural coloration of metallic surfaces with micro/nano-structures induced by elliptical vibration texturing

    Science.gov (United States)

    Yang, Yang; Pan, Yayue; Guo, Ping

    2017-04-01

    Creating orderly periodic micro/nano-structures on metallic surfaces, or structural coloration, for control of surface apparent color and optical reflectivity has been an exciting research topic over the years. The direct applications of structural coloration include color marking, display devices, and invisibility cloak. This paper presents an efficient method to colorize metallic surfaces with periodic micro/nano-gratings using elliptical vibration texturing. When the tool vibration is coupled with a constant cutting velocity, controlled periodic ripples can be generated due to the overlapping tool trajectory. These periodic ripples with a wavelength near visible spectrum can act as micro-gratings to introduce iridescent colors. The proposed technique also provides a flexible method for color marking of metallic surfaces with arbitrary patterns and images by precise control of the spacing distance and orientation of induced micro/nano-ripples. Theoretical analysis and experimental results are given to demonstrate structural coloration of metals by a direct mechanical machining technique.

  2. Atomic and molecular layer activation of dielectric surfaces

    Science.gov (United States)

    Senkevich, John Joseph

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

  3. Inelastic surface vibrations versus energy-dependent nucleus ...

    Indian Academy of Sciences (India)

    Abstract. Limitations of the static Woods–Saxon potential and the applicability of the energy- dependent Woods–Saxon potential (EDWSP) model within the framework of one-dimensional. Wong formula to explore the sub-barrier fusion data are highlighted. The inelastic surface exci- tations of the fusing nuclei are found to ...

  4. Inelastic surface vibrations versus energy-dependent nucleus ...

    Indian Academy of Sciences (India)

    Limitations of the static Woods–Saxon potential and the applicability of the energy dependent Woods–Saxon potential (EDWSP) model within the framework of one-dimensional Wong formula to explore the sub-barrier fusion data are highlighted. The inelastic surface excitations of the fusing nuclei are found to be ...

  5. Vibrational excitation in molecule--surface collisions due to temporary negative molecular ion formation

    International Nuclear Information System (INIS)

    Gadzuk, J.W.

    1983-01-01

    Inelastic electron scattering from gaseous and physisorbed diatomic molecules results in greatly enhanced vibrational overtone excitation if the incident electron has the appropriate energy to form a shape-resonance-induced temporary negative molecular ion. It is proposed here that due to the image potential lowering of the electron affinity level of a diatomic molecule in interaction with a metal surface, somewhere outside the surface an incident molecule would find its affinity level degenerate with or lower than the substrate Fermi level at which point a substrate electron could hop onto the molecule, in analogy with gas phase harpooning processes. A negative molecular ion is thus formed which remains until the molecular ion reflects from the surface and the affinity level rises above the Fermi level, thus permitting reverse electron hopping back into the metal. The lifetime of the molecular ion can be controlled by varying both the kinetic energy of the incident molecule and also the substrate work function. In analogy with the electron scattering events, greatly enhanced vibrational excitation of overtones is expected in the molecules of the scattered beam. Induced fluorescence probing of the vibrational state distribution should then yield fundamental information pertaining to the dynamics of charge transfer reactions and nonadiabatic effects in molecule--surface interactions. A theory of this phenomenon is here presented together with the numerical consequences for a model system designed to simulate N 2 or NO scattering from standard surface science metal surfaces

  6. Competing effects of rare gas atoms in matrix isolation spectroscopy: a case study of vibrational shift of BeO in Xe and Ar matrices.

    Science.gov (United States)

    Nakayama, Akira; Niimi, Keisuke; Ono, Yuriko; Taketsugu, Tetsuya

    2012-02-07

    We investigate the vibrational shift of beryllium oxide (BeO) in Xe matrix as well as in Ar matrix environments by mixed quantum-classical simulation and examine the origin of spectral shift in details. BeO is known to form strong chemical complex with single rare gas atom, and it is predicted from the gas phase calculations that vibrational frequencies are blueshifted by 78 cm(-1) and 80 cm(-1) upon formation of XeBeO and ArBeO, respectively. When the effects of other surrounding rare gas atoms are included by Monte Carlo simulations, it is found that the vibrational frequencies are redshifted by 21 cm(-1) and 8 cm(-1) from the isolated XeBeO and ArBeO complexes, respectively. The vibrational shift of XeBeO in Ar matrix is also calculated and compared with experimental data. In all simulations examined in this paper, the calculated vibrational frequency shifts from the isolated BeO molecule are in reasonable agreement with experimental values. The spectral shift due to the rare-gas-complex formation of RgBeO (Rg = Xe or Ar) is not negligible as seen in the previous studies, but it is shown in this paper that the effects of other surrounding rare gas atoms should be carefully taken into account for quantitative description of the spectral shifts and that these two effects are competing in vibrational spectroscopy of BeO in matrix environments.

  7. 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

  8. 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

  9. Site-selective detection of vibrational modes of an iron atom in a trinuclear complex

    Energy Technology Data Exchange (ETDEWEB)

    Faus, Isabelle, E-mail: faus@rhrk.uni-kl.de; Rackwitz, Sergej; Wolny, Juliusz A. [University of Kaiserslautern, Department of Physics (Germany); Banerjee, Atanu; Kelm, Harald; Krüger, Hans-Jörg [University of Kaiserslautern, Department of Chemistry (Germany); Schlage, Kai; Wille, Hans-Christian [DESY, PETRA III, P01 (Germany); Schünemann, Volker [University of Kaiserslautern, Department of Physics (Germany)

    2016-12-15

    Nuclear inelastic scattering (NIS) experiments on the trinuclear complex [{sup 57}Fe{L-N_4(CH_2Fc)_2} (CH{sub 3}CN){sub 2}](ClO{sub 4}){sub 2} have been performed. The octahedral iron ion in the complex was labelled with {sup 57}Fe and thereby exclusively the vibrational modes of this iron ion have been detected with NIS. The analysis of nuclear forward scattering (NFS) data yields a ferrous low-spin state for the {sup 57}Fe labelled iron ion. The simulation of the partial density of states (pDOS) for the octahedral low-spin iron(II) ion of the complex by density functional theory (DFT) calculations is in excellent agreement with the experimental pDOS of the complex determined from the NIS data obtained at 80 K. Thereby it was possible to assign almost each of the experimentally observed NIS bands to the corresponding molecular vibrational modes.

  10. Surface effects on the vibration behavior of flexoelectric nanobeams based on nonlocal elasticity theory

    Science.gov (United States)

    Ebrahimi, Farzad; Reza Barati, Mohammad

    2017-01-01

    In this research, vibration characteristics of a flexoelectric nanobeam in contact with Winkler-Pasternak foundation is investigated based on the nonlocal elasticity theory considering surface effects. This nonclassical nanobeam model contains flexoelectric effect to capture coupling of strain gradients and electrical polarizations. Moreover, the nonlocal elasticity theory is employed to study the nonlocal and long-range interactions between the particles. The present model can degenerate into the classical model if the nonlocal parameter, flexoelectric and surface effects are omitted. Hamilton's principle is employed to derive the governing equations and the related boundary conditions which are solved applying a Galerkin-based solution. Natural frequencies are verified with those of previous papers on nanobeams. It is illustrated that flexoelectricity, nonlocality, surface stresses, elastic foundation and boundary conditions affects considerably the vibration frequencies of piezoelectric nanobeams.

  11. Atomic structure and vibrational properties of icosahedral B$_4$C boron carbide

    OpenAIRE

    Lazzari, R.; Vast, N.; Besson, J. M.; Baroni, S.; Corso, A. Dal

    1999-01-01

    The atomic structure of icosahedral B$_4$C boron carbide is determined by comparing existing infra-red absorption and Raman diffusion measurements with the predictions of accurate {\\it ab initio} lattice-dynamical calculations performed for different structural models. This allows us to unambiguously determine the location of the carbon atom within the boron icosahedron, a task presently beyond X-ray and neutron diffraction ability. By examining the inter- and intra-icosahedral contributions ...

  12. CONDITIONS FOR STABLE CHIP BREAKING AND PROVISION OF MACHINED SURFACE QUALITY WHILE TURNING WITH ASYMMETRIC TOOL VIBRATIONS

    Directory of Open Access Journals (Sweden)

    V. K. Sheleh

    2015-01-01

    Full Text Available The paper considers a process of turning structural steel with asymmetric tool vibrations directed along feeding. Asymmetric vibrations characterized by asymmetry coefficient of vibration cycle, their frequency and amplitude are additionally transferred to the tool in the turning process with the purpose to crush chips. Conditions of stable chip breaking and obtaining optimum dimensions of chip elements have been determined in the paper. In order to reduce a negative impact of the vibration amplitude on a cutting process and quality of the machined surfaces machining must be carried out with its minimum value. In this case certain ratio of the tool vibration frequency to the work-piece rotation speed has been ensured in the paper. A formula has been obtained for calculation of this ratio with due account of the expected length of chip elements and coefficient of vibration cycle asymmetry.Influence of the asymmetric coefficient of the tool vibration cycle on roughness of the machined surfaces and cutting tool wear has been determined in the paper. According to the results pertaining to machining of work-pieces made of 45 and ШХ15 steel the paper presents mathematical relationships of machined surface roughness with cutting modes and asymmetry coefficient of tool vibration cycle. Tool feeding being one of the cutting modes exerts the most significant impact on the roughness value and increase of the tool feeding entails increase in roughness. Reduction in coefficient of vibration cycle asymmetry contributes to surface roughness reduction. However, the cutting tool wear occurs more intensive. Coefficient of the vibration cycle asymmetry must be increased in order to reduce wear rate. Therefore, the choice of the coefficient of the vibration cycle asymmetry is based on the parameters of surface roughness which must be obtained after machining and intensity of tool wear rate.The paper considers a process of turning structural steel with asymmetric

  13. Vibration attenuation and shape control of surface mounted, embedded smart beam

    Directory of Open Access Journals (Sweden)

    Vivek Rathi

    Full Text Available Active Vibration Control (AVC using smart structure is used to reduce the vibration of a system by automatic modification of the system structural response. AVC is widely used, because of its wide and broad frequency response range, low additional mass, high adaptability and good efficiency. A lot of research has been done on Finite Element (FE models for AVC based on Euler Bernoulli Beam Theory (EBT. In the present work Timoshenko Beam Theory (TBT is used to model a smart cantilever beam with surface mounted sensors / actuators. A Periodic Output Feedback (POF Controller has been designed and applied to control the first three modes of vibration of a flexible smart cantilever beam. The difficulties encountered in the usage of surface mounted piezoelectric patches in practical situations can be overcome by the use of embedded shear sensors / actuators. A mathematical model of a smart cantilever beam with embedded shear sensors and actuators is developed. A POF Controller has been designed and applied to control of vibration of a flexible smart cantilever beam and effect of actuator location on the performance of the controller is investigated. The mathematical modeling and control of a Multiple Input multiple Output (MIMO systems with two sensors and two actuators have also been considered.

  14. An approach based on tool mode control for surface roughness reduction in high-frequency vibration cutting

    Science.gov (United States)

    Ostasevicius, V.; Gaidys, R.; Rimkeviciene, J.; Dauksevicius, R.

    2010-11-01

    The presented research work, aimed at deeper understanding of vibrational process during high-frequency vibration cutting, is accomplished by treating cutting tool as an elastic structure which is characterized by several modes of natural vibrations. An approach for surface quality improvement is proposed in this paper by taking into account that quality of machined surface is related to the intensity of tool-tip (cutting edge) vibrations. It is based on the excitation of a particular higher vibration mode of a turning tool, which leads to the reduction of deleterious vibrations in the machine-tool-workpiece system through intensification of internal energy dissipation in the tool material. The combined application of numerical analysis with accurate finite element model as well as different experimental methods during investigation of the vibration turning process allowed to determine that the most favorable is the second flexural vibration mode of the tool in the direction of vertical cutting force component. This mode is excited by means of piezoelectric transducer vibrating in axial tool direction at the corresponding natural frequency, thereby enabling minimization of surface roughness and tool wear.

  15. Local Environment and Interactions of Liquid and Solid Interfaces Revealed by Spectral Line Shape of Surface Selective Nonlinear Vibrational Probe

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Shun-Li; Fu, Li; Chase, Zizwe A.; Gan, Wei; Wang, Hong-Fei

    2016-11-10

    Vibrational spectral lineshape contains important detailed information of molecular vibration and reports its specific interactions and couplings to its local environment. In this work, recently developed sub-1 cm-1 high-resolution broadband sum frequency generation vibrational spectroscopy (HR-BB-SFG-VS) was used to measure the -C≡N stretch vibration in the 4-n-octyl-4’-cyanobiphenyl (8CB) Langmuir or Langmuir-Blodgett (LB) monolayer as a unique vibrational probe, and the spectral lineshape analysis revealed the local environment and interactions at the air/water, air/glass, air/calcium fluoride and air/-quartz interfaces for the first time. The 8CB Langmuir or LB film is uniform and the vibrational spectral lineshape of its -C≡N group has been well characterized, making it a good choice as the surface vibrational probe. Lineshape analysis of the 8CB -C≡N stretch SFG vibrational spectra suggests the coherent vibrational dynamics and the structural and dynamic inhomogeneity of the -C≡N group at each interface are uniquely different. In addition, it is also found that there are significantly different roles for water molecules in the LB films on different substrate surfaces. These results demonstrated the novel capabilities of the surface nonlinear spectroscopy in characterization and in understanding the specific structures and chemical interactions at the liquid and solid interfaces in general.

  16. 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

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

    Science.gov (United States)

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

    2006-03-01

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

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

    International Nuclear Information System (INIS)

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

    1989-01-01

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

  19. 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

  20. 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.

  1. 3-D numerical simulation on the vibration of liquid sodium's free surface in sodium pool of FBR

    International Nuclear Information System (INIS)

    Han Biao; Yao Zhaohui; Ye Hongkai; Wang Xuefang

    1997-01-01

    This paper succeeds in simulating three-dimensional incompressible flows with free surface, complicated in-flow and out-flow boundary conditions and internal obstacles, and also can treat these fluid flows in arbitrary shape vessel using a partial cell. According to all kinds of the element influencing the free surface's vibration in sodium pool it may give the various wave's form, the highest and lowest position, and the amount of the vibration. This paper introduces the brief principle of VOF numerical method, develops the computational program based on NASA-VOF3D, provides some results about the free surface's vibration in sodium pool of FBR

  2. Quantification of acute vocal fold epithelial surface damage with increasing time and magnitude doses of vibration exposure.

    Directory of Open Access Journals (Sweden)

    Tsuyoshi Kojima

    Full Text Available Because the vocal folds undergo repeated trauma during continuous cycles of vibration, the epithelium is routinely susceptible to damage during phonation. Excessive and prolonged vibration exposure is considered a significant predisposing factor in the development of vocal fold pathology. The purpose of the present study was to quantify the extent of epithelial surface damage following increased time and magnitude doses of vibration exposure using an in vivo rabbit phonation model. Forty-five New Zealand white breeder rabbits were randomized to nine groups and received varying phonation time-doses (30, 60, or 120 minutes and magnitude-doses (control, modal intensity phonation, or raised intensity phonation of vibration exposure. Scanning electron microscopy and transmission electron microscopy was used to quantify the degree of epithelial surface damage. Results revealed a significant reduction in microprojection density, microprojection height, and depth of the epithelial surface with increasing time and phonation magnitudes doses, signifying increased epithelial surface damage risk with excessive and prolonged vibration exposure. Destruction to the epithelial cell surface may provide significant insight into the disruption of cell function following prolonged vibration exposure. One important goal achieved in the present study was the quantification of epithelial surface damage using objective imaging criteria. These data provide an important foundation for future studies of long-term tissue recovery from excessive and prolonged vibration exposure.

  3. Ab initio potential energy and dipole moment surfaces for CS2: determination of molecular vibrational energies.

    Science.gov (United States)

    Pradhan, Ekadashi; Carreón-Macedo, José-Luis; Cuervo, Javier E; Schröder, Markus; Brown, Alex

    2013-08-15

    The ground state potential energy and dipole moment surfaces for CS2 have been determined at the CASPT2/C:cc-pVTZ,S:aug-cc-pV(T+d)Z level of theory. The potential energy surface has been fit to a sum-of-products form using the neural network method with exponential neurons. A generic interface between neural network potential energy surface fitting and the Heidelberg MCTDH software package is demonstrated. The potential energy surface has also been fit using the potfit procedure in MCTDH. For fits to the low-energy regions of the potential, the neural network method requires fewer parameters than potfit to achieve high accuracy; global fits are comparable between the two methods. Using these potential energy surfaces, the vibrational energies have been computed for the four most abundant CS2 isotopomers. These results are compared to experimental and previous theoretical data. The current potential energy surfaces are shown to accurately reproduce the low-lying vibrational energies within a few wavenumbers. Hence, the potential energy and dipole moments surfaces will be useful for future study on the control of quantum dynamics in CS2.

  4. Effect of atomic vibrations in XANES: polarization-dependent damping of the fine structure at the Cu K-edge of (creat)2CuCl4.

    Science.gov (United States)

    Šipr, Ondřej; Vackář, Jiří; Kuzmin, Alexei

    2016-11-01

    Polarization-dependent damping of the fine structure in the Cu K-edge spectrum of creatinium tetrachlorocuprate [(creat) 2 CuCl 4 ] in the X-ray absorption near-edge structure (XANES) region is shown to be due to atomic vibrations. These vibrations can be separated into two groups, depending on whether the respective atoms belong to the same molecular block; individual molecular blocks can be treated as semi-rigid entities while the mutual positions of these blocks are subject to large mean relative displacements. The effect of vibrations can be efficiently included in XANES calculations by using the same formula as for static systems but with a modified free-electron propagator which accounts for fluctuations in interatomic distances.

  5. Ultrasonic pumping of liquids in the two directions of a vertical tube by a vibrating surface

    DEFF Research Database (Denmark)

    Santillan, Arturo Orozco; Cutanda Henriquez, Vicente

    2010-01-01

    of the oscillations of the vibrating horizontal surface determine the direction in which the liquid is pumped. In addition, the size of the gap is also a relevant factor, which has to be significantly small. The carried out numerical simulations show that the Lagrangian excess pressure and the density of linear......It has been reported that it is possible to pump a liquid into the interior of a vertical pipe when its lower end is facing a vibrating plane surface immersed in the liquid. The column of liquid pumped in a thin pipe can be higher than 2 m if the gap between the pipe end and the vibrating...... horizontal surface is very small, around 0.01 mm. In this paper we present experimental results showing that, with a similar set up as the one mentioned above, it is also possible to pump liquids in the opposite direction, from the interior of the pipe through the gap. The general objective of the work has...

  6. Determining the location of buried plastic water pipes from measurements of ground surface vibration

    Science.gov (United States)

    Muggleton, J. M.; Brennan, M. J.; Gao, Y.

    2011-09-01

    ‘Mapping the Underworld' is a UK-based project, which aims to create a multi-sensor device that combines complementary technologies for remote buried utility service detection and location. One of the technologies to be incorporated in the device is low-frequency vibro-acoustics, and techniques for detecting buried infrastructure, in particular plastic water pipes, are being investigated. One of the proposed techniques involves excitation of the pipe at some known location with concurrent vibrational mapping of the ground surface in order to infer the location of the remainder of the pipe. In this paper, measurements made on a dedicated pipe rig are reported. Frequency response measurements relating vibrational velocity on the ground to the input excitation were acquired. Contour plots of the unwrapped phase revealed the location of the pipe to within 0.1-0.2 m. Magnitude contour plots revealed the excitation point and also the location of the pipe end. By examining the unwrapped phase gradients along a line above the pipe, it was possible to identify the wave-type within the pipe responsible for the ground surface vibration. Furthermore, changes in the ground surface phase speed computed using this method enabled the location of the end of the pipe to be confirmed.

  7. Imaging the surface stress and vibration modes of a microcantilever by laser beam deflection microscopy.

    Science.gov (United States)

    Tamayo, Javier; Pini, Valerio; Kosaka, Prisicila; Martinez, Nicolas F; Ahumada, Oscar; Calleja, Montserrat

    2012-08-10

    There is a need for noninvasive techniques for simultaneous imaging of the stress and vibration mode shapes of nanomechanical systems in the fields of scanning probe microscopy, nanomechanical biological and chemical sensors and the semiconductor industry. Here we show a novel technique that combines a scanning laser, the beam deflection method and digital multifrequency excitation and analysis for simultaneous imaging of the static out-of-plane displacement and the shape of five vibration modes of nanomechanical systems. The out-of-plane resolution is at least 100 pm Hz⁻¹/² and the lateral resolution, which is determined by the laser spot size, is 1-1.5 μm. The capability of the technique is demonstrated by imaging the residual surface stress of a microcantilever together with the shape of the first 22 vibration modes. The vibration behavior is compared with rigorous finite element simulations. The technique is suitable for major improvements in the imaging of liquids, such as higher bandwidth and enhanced spatial resolution.

  8. INTRODUCTION: Surface Dynamics, Phonons, Adsorbate Vibrations and Diffusion

    Science.gov (United States)

    Bruch, L. W.

    2004-07-01

    understanding of the underlying factors determining the optical quality of GaInNAs, such as composition, growth and annealing conditions. We are still far from establishing an understanding of the band structure and its dependence on composition. Fundamental electronic interactions such as electron-electron and electron-phonon scattering, dependence of effective mass on composition, strain and orientation, quantum confinement effects, effects of localized nitrogen states on high field transport and on galvanometric properties, and mechanisms for light emission in these materials, are yet to be fully understood. Nature and formation mechanisms of grown-in and processing-induced defects that are important for material quality and device performance are still unknown. Such knowledge is required in order to design strategies to efficiently control and eliminate harmful defects. For many potential applications (such as solar cells, HBTs) it is essential to get more information on the transport properties of dilute nitride materials. The mobility of minority carriers is known to be low in GaInNAs and related material. The experimental values are far from reaching the theoretical ones, due to defects and impurities introduced in the material during the growth. The role of the material inhomogeneities on the lateral carrier transport also needs further investigation. From the device's point of view most attention to date has been focused on the GaInNAs/GaAs system, mainly because of its potential for optoelectronic devices covering the 1.3-1.55 µm data and telecommunications wavelength bands. As is now widely appreciated, these GaAs-compatible structures allow monolithic integration of AlGaAs-based distributed Bragg reflector mirrors (DBRs) for vertical cavity surface-emitting lasers with low temperature sensitivity and compatibility with AlOx-based confinement techniques. In terms of conventional edge-emitting lasers (EELs), the next step is to extend the wavelength range for cw room

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

    Science.gov (United States)

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

    2015-04-01

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

  10. 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

  11. Bulk and surface controlled diffusion of fission gas atoms

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Anders D. [Los Alamos National Laboratory

    2012-08-09

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

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

    CERN Document Server

    Díez Muniño, Ricardo

    2013-01-01

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

  13. Experimental study of heat transfer enhancement due to the surface vibrations in a flexible double pipe heat exchanger

    Science.gov (United States)

    Hosseinian, A.; Meghdadi Isfahani, A. H.

    2017-11-01

    In this study, the heat transfer enhancement due to the surface vibration for a double pipe heat exchanger, made of PVDF, is investigated. In order to create forced vibrations (3-9 m/s2, 100 Hz) on the outer surface of the heat exchanger electro-dynamic vibrators are used. Experiments were performed at inner Reynolds numbers ranging from 2533 to 9960. The effects of volume flow rate and temperature on heat transfer performance are evaluated. Results demonstrated that heat transfer coefficient increases by increasing vibration level and mass flow rate. The most increase in heat transfer coefficient is 97% which is obtained for the highest vibration level (9 m/s2) in the experiment range.

  14. Experimental study of heat transfer enhancement due to the surface vibrations in a flexible double pipe heat exchanger

    Science.gov (United States)

    Hosseinian, A.; Meghdadi Isfahani, A. H.

    2018-04-01

    In this study, the heat transfer enhancement due to the surface vibration for a double pipe heat exchanger, made of PVDF, is investigated. In order to create forced vibrations (3-9 m/s2, 100 Hz) on the outer surface of the heat exchanger electro-dynamic vibrators are used. Experiments were performed at inner Reynolds numbers ranging from 2533 to 9960. The effects of volume flow rate and temperature on heat transfer performance are evaluated. Results demonstrated that heat transfer coefficient increases by increasing vibration level and mass flow rate. The most increase in heat transfer coefficient is 97% which is obtained for the highest vibration level (9 m/s2) in the experiment range.

  15. Isotopic effects in vibrational relaxation dynamics of H on a Si(100) surface

    Science.gov (United States)

    Bouakline, F.; Lorenz, U.; Melani, G.; Paramonov, G. K.; Saalfrank, P.

    2017-10-01

    In a recent paper [U. Lorenz and P. Saalfrank, Chem. Phys. 482, 69 (2017)], we proposed a robust scheme to set up a system-bath model Hamiltonian, describing the coupling of adsorbate vibrations (system) to surface phonons (bath), from first principles. The method is based on an embedded cluster approach, using orthogonal coordinates for system and bath modes, and an anharmonic phononic expansion of the system-bath interaction up to second order. In this contribution, we use this model Hamiltonian to calculate vibrational relaxation rates of H-Si and D-Si bending modes, coupled to a fully H(D)-covered Si(100)-( 2 × 1 ) surface, at zero temperature. The D-Si bending mode has an anharmonic frequency lying inside the bath frequency spectrum, whereas the H-Si bending mode frequency is outside the bath Debye band. Therefore, in the present calculations, we only take into account one-phonon system-bath couplings for the D-Si system and both one- and two-phonon interaction terms in the case of H-Si. The computation of vibrational lifetimes is performed with two different approaches, namely, Fermi's golden rule, and a generalized Bixon-Jortner model built in a restricted vibrational space of the adsorbate-surface zeroth-order Hamiltonian. For D-Si, the Bixon-Jortner Hamiltonian can be solved by exact diagonalization, serving as a benchmark, whereas for H-Si, an iterative scheme based on the recursive residue generation method is applied, with excellent convergence properties. We found that the lifetimes obtained with perturbation theory, albeit having almost the same order of magnitude—a few hundred fs for D-Si and a couple of ps for H-Si—, are strongly dependent on the discretized numerical representation of the bath spectral density. On the other hand, the Bixon-Jortner model is free of such numerical deficiencies, therefore providing better estimates of vibrational relaxation rates, at a very low computational cost. The results obtained with this model clearly show

  16. 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

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

    Science.gov (United States)

    Hu, Riming; Zhou, Xiaolong; Yu, Jie

    2017-12-01

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

  18. 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

  19. 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

  20. Ab initio potential energy surface and vibration-rotation energy levels of beryllium monohydroxide.

    Science.gov (United States)

    Koput, Jacek

    2017-01-05

    The accurate potential energy surface of beryllium monohydroxide, BeOH, in its ground electronic state X 2A' has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. The higher-order electron correlation, scalar relativistic, and adiabatic effects were taken into account. The BeOH molecule was confirmed to be bent at equilibrium, with the BeOH angle of 141.2° and the barrier to linearity of 129 cm -1 . The vibration-rotation energy levels of the BeOH and BeOD isotopologues were predicted using a variational approach and compared with recent experimental data. The results can be useful in a further analysis of high-resolution vibration-rotation spectra of these interesting species. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  1. Effects of surface topography and vibrations on wetting: Superhydrophobicity, icephobicity and corrosion resistance

    Science.gov (United States)

    Ramachandran, Rahul

    Concrete and metallic materials are widely used in construction and water industry. The interaction of both these materials with water and ice (or snow) produces undesirable results and is therefore of interest. Water that gets absorbed into the pores of dry concrete expands on freezing and can lead to crack formation. Also, the ice accretion on concrete surfaces such as roadways can have disastrous consequence. Metallic components used in the water industry undergo corrosion due to contact with aqueous corrosive solutions. Therefore, it is desirable to make concrete water/ice-repellent, and to make metallic surfaces corrosion-resistant. Recent advances in micro/nanotechnology have made it possible to design functional micro/nanostructured surfaces with micro/nanotopography providing low adhesion. Some examples of such surfaces are superhydrophobic surfaces, which are extremely water repellent, and icephobic surfaces, which have low ice adhesion, repel incoming water droplets before freezing, or delay ice nucleation. This dissertation investigates the effects of surface micro/nanotopography and small amplitude fast vibrations on the wetting and adhesion of concrete with the goal of producing hydrophobic and icephobic concrete, and on the wetting of metallic surfaces to prevent corrosion. The relationship between surface micro/nanotopography and small fast vibrations is established using the method of separation of motions. Both these small scale effects can be substituted by an effective force or energy. The structure-property relationships in materials and surfaces are established. Both vibrations as well as surface micro/nanopatterns can affect wetting properties such as contact angle and surface free energy. Hydrophobic engineered cementitious composite samples are produced by controlling their surface topography and surface free energy. The surface topography is controlled by varying the concrete mixture composition. The surface free energy of concrete is

  2. Rate coefficients for reactive elementary processes involving atoms and vibrationally excited molecules

    International Nuclear Information System (INIS)

    Lagana, A.

    1996-01-01

    To investigate reactions of atoms with simple molecules wa are both developing new computational approaches and applying consolidated efficient numerical procedures to the calculation of experimental observables under a wide range of operating conditions. Our work on the design of new theoretical and computational approaches to the accurate three dimensional calculation of reactive properties from first principles is based upon the use of the hyperspherical formalism. On the contrary, our work on the design of efficient parallel codes dealing with quantum reduced dimensionality techniques is based upon the use of Jacobi coordinates. The trajectory code makes use of position vectors with respect to the center of mass of the system. (author)

  3. Free vibration analysis of dissimilar connected CNTs with atomic imperfections and different locations of connecting region

    Science.gov (United States)

    Mohammadian, Mostafa; Hosseini, Seyed Mahmoud; Abolbashari, Mohammad Hossein

    2017-11-01

    In this paper, the vibrational characteristics of hetero-junction carbon nanotubes (HJCNTs) are investigated using the well-known molecular mechanics approach. The paper contains two main novel parts. In the first part, the influence of connecting region location on the first five natural frequencies of perfect HJCNTs is investigated. In the second part, the effects of some common defects on fundamental frequencies are studied. The study is performed for different boundary conditions and different structures of HJCNTs. The results show that the frequencies and mode shapes are effectively influenced by changing the location of connecting region. Interestingly, it is found that the frequencies of HJCNTs can be even higher than those of their constituent CNTs for a specific location of connecting region. In the second part, it is shown that the fundamental frequency of HJCNTs decreases with introducing the defects. Furthermore, the frequency shift of defective structures with lower aspect ratios is more affected by the level of imperfections. Finally, the obtained numerical results are adopted to develop a predictive equation for calculating the fundamental frequency shift of defective straight HJCNTs based on the kind and level of defect, aspect ratio as well as the type of boundary conditions.

  4. Diode laser probe of CO2 vibrational excitation produced by collisions with hot deuterium atoms from the 193 nm excimer laser photolysis D2S

    International Nuclear Information System (INIS)

    O'Neill, J.A.; Cai, J.Y.; Flynn, G.W.; Weston, R.E. Jr.

    1986-01-01

    The 193 nm excimer laser photolysis of D 2 S in D 2 S/CO 2 mixtures produces fast deuterium atoms (E/sub TR/approx.2.2 eV) which vibrationally excite CO 2 molecules via inelastic translation--vibration/rotation (T--V/R) energy exchange processes. A high resolution (10 -3 cm -1 ) cw diode laser probe was used to monitor the excitation of ν 3 (antisymmetric stretch) and ν 2 (bend) vibrations in CO 2 . The present results are compared with previous experiments involving hot hydrogen atom excitation of CO 2 in H 2 S/CO 2 mixtures as well as with theoretical calculations of the excitation probability. The probability for excitation of a ν 3 quantum in CO 2 is about 1%--2% per gas kinetic D/CO 2 collision. Bending (ν 2 ) quanta are produced about eight times more efficiently than antisymmetric stretching (ν 3 ) quanta. The thermalization rate for cooling hot D atoms below the threshold for production of a ν 3 vibrational quantum corresponds to less than 2 D*/D 2 S collisions or 15 D*/CO 2 collisions

  5. Identification of surface species by vibrational normal mode analysis. A DFT study

    Science.gov (United States)

    Zhao, Zhi-Jian; Genest, Alexander; Rösch, Notker

    2017-10-01

    Infrared spectroscopy is an important experimental tool for identifying molecular species adsorbed on a metal surface that can be used in situ. Often vibrational modes in such IR spectra of surface species are assigned and identified by comparison with vibrational spectra of related (molecular) compounds of known structure, e. g., an organometallic cluster analogue. To check the validity of this strategy, we carried out a computational study where we compared the normal modes of three C2Hx species (x = 3, 4) in two types of systems, as adsorbates on the Pt(111) surface and as ligands in an organometallic cluster compound. The results of our DFT calculations reproduce the experimental observed frequencies with deviations of at most 50 cm-1. However, the frequencies of the C2Hx species in both types of systems have to be interpreted with due caution if the coordination mode is unknown. The comparative identification strategy works satisfactorily when the coordination mode of the molecular species (ethylidyne) is similar on the surface and in the metal cluster. However, large shifts are encountered when the molecular species (vinyl) exhibits different coordination modes on both types of substrates.

  6. Vibration of the soil caused by a vehicle moving over the randomly uneven surface of a slab track

    OpenAIRE

    Grundmann, H.;Lenz, St.

    2012-01-01

    A vehicle which passes an uneven surface of a slab track causes vibrations of the whole system: the vehicle, the slab track and the subsoil. For a given random unevenness ?w of the slab track surface, covariances of the soil surface motion are calculated.

  7. A study of anharmonic al and nonlinear behaviours of vibrations of atomic nuclei

    International Nuclear Information System (INIS)

    Volpe, M.C.

    1997-01-01

    Double Giant Resonances, vibrational states in which a Giant Resonance is excited on top of another Giant Resonance, have been in the last years the object of many theories and studies. Whereas the measured energies and widths of these states agree with a theoretical predictions, the measured excitation cross sections on the other hand are almost always larger than the calculated ones. The standard theoretical approaches are based both on a harmonic approximation for the collective motion on the nucleus and on its linear response to an external field. In this work the influence of anharmonicities and non-linearities in the external field on the excitation of Double Giant Resonances are studied. First, an oscillator model and an extension of the Lipkin-Meshkow-Glick model are used to study the effects of anharmonicities and non-linearities on the excitation probabilities. The results show that these terms can influence the excitation probability of the second excited state in a significant way. Secondly, these exactly soluble schematic models are used to study some of the approximations made in microscopic calculations based on boson expansion methods and also some aspects on the time-dependent mean field approach. Finally, a microscopic calculation of the Coulomb excitation cross sections of Double Giant Resonances is presented for several nuclei. It is found that, for 208 Pb, the inclusion of anharmonicities and non-linearities and the consideration of many states that play a role in the excitation process give a satisfactory agreement between calculated and observed cross sections. (author)

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

    National Research Council Canada - National Science Library

    Zolock, Ruth

    2002-01-01

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

  9. Vibration mixer

    Energy Technology Data Exchange (ETDEWEB)

    Alekhin, S.A.; Chernov, V.S.; Denisenko, V.V.; Gorodnyanskiy, I.F.; Prokopov, L.I.; Tikhonov, Yu.P.

    1983-01-01

    The vibration mixer is proposed which contains a housing, vibration drive with rod installed in the upper part of the mixing mechanism made in the form of a hollow shaft with blades. In order to improve intensity of mixing and dispersion of the mud, the shaft with the blades is arranged on the rod of the vibrator and is equipped with a cam coupling whose drive disc is attached to the vibration rod. The rod is made helical, while the drive disc of the cam coupling is attached to the helical surface of the rod. In addition, the vibration mixer is equipped with perforated discs installed on the ends of the rods.

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

    International Nuclear Information System (INIS)

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

    1975-06-01

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

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

    International Nuclear Information System (INIS)

    Inglesfield, J.E.

    1978-01-01

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

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

    NARCIS (Netherlands)

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

    1997-01-01

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

  13. Gold micro- and nano-particles for surface enhanced vibrational spectroscopy of pyridostigmine bromide

    DEFF Research Database (Denmark)

    Dolgov, Leonid; Fesenko, Olena; Kavelin, Vladyslav

    2017-01-01

    Triangular gold microprisms and spherical silica nanoparticles with attached gold nano-islands were examined as an active nanostructures for the surface enhanced Raman and infrared spectroscopy. These particles were probed for the detection of pyridostigmine bromide as a safe analog of military...... compound sarin. Raman and infrared spectral bands of the pyridostigmine bromide were measured. Detailed correlation of obtained spectral bands with specific vibrations in pyridostigmine bromide was done. Silica nanoparticles with attached gold nano-islands showed more essential enhancement of the Raman...

  14. Mode pattern of internal flow in a water droplet on a vibrating hydrophobic surface.

    Science.gov (United States)

    Kim, Hun; Lim, Hee-Chang

    2015-06-04

    The objective of this study is to understand the mode pattern of the internal flow in a water droplet placed on a hydrophobic surface that periodically and vertically vibrates. As a result, a water droplet on a vibrating hydrophobic surface has a typical shape that depends on each resonance mode, and, additionally, we observed a diversified lobe size and internal flows in the water droplet. The size of each lobe at the resonance frequency was relatively greater than that at the neighboring frequencies, and the internal flow of the nth order mode was also observed in the flow visualization. In general, large symmetrical flow streams were generated along the vertical axis in each mode, with a large circulating movement from the bottom to the top, and then to the triple contact line along the droplet surface. In contrast, modes 2 and 4 generated a Y-shaped flow pattern, in which the flow moved to the node point in the lower part of the droplet, but modes 6 and 8 had similar patterns, with only a little difference. In addition, as a result of the PIV measurement, while the flow velocity of mode 4 was faster than that of model 2, those of modes 6 and 8 were almost similar.

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

    Science.gov (United States)

    Song, Bo; Zhou, Yi; Schönherr, Holger

    2016-11-01

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

  16. Atomic and vibrational origins of mechanical toughness in bioactive cement during setting

    Science.gov (United States)

    Tian, Kun V.; Yang, Bin; Yue, Yuanzheng; Bowron, Daniel T.; Mayers, Jerry; Donnan, Robert S.; Dobó-Nagy, Csaba; Nicholson, John W.; Fang, De-Cai; Greer, A. Lindsay; Chass, Gregory A.; Greaves, G. Neville

    2015-01-01

    Bioactive glass ionomer cements (GICs) have been in widespread use for ∼40 years in dentistry and medicine. However, these composites fall short of the toughness needed for permanent implants. Significant impediment to improvement has been the requisite use of conventional destructive mechanical testing, which is necessarily retrospective. Here we show quantitatively, through the novel use of calorimetry, terahertz (THz) spectroscopy and neutron scattering, how GIC's developing fracture toughness during setting is related to interfacial THz dynamics, changing atomic cohesion and fluctuating interfacial configurations. Contrary to convention, we find setting is non-monotonic, characterized by abrupt features not previously detected, including a glass–polymer coupling point, an early setting point, where decreasing toughness unexpectedly recovers, followed by stress-induced weakening of interfaces. Subsequently, toughness declines asymptotically to long-term fracture test values. We expect the insight afforded by these in situ non-destructive techniques will assist in raising understanding of the setting mechanisms and associated dynamics of cementitious materials. PMID:26548704

  17. Ultrafast vibrational energy transfer at the water/air interface revealed by two-dimensional surface vibrational spectroscopy

    NARCIS (Netherlands)

    Zhang, Z.; Piatkowski, L.; Bakker, H.J.; Bonn, M.

    2011-01-01

    Water is very different from liquids of similar molecular weight, and one of its unique properties is the very efficient transfer of vibrational energy between molecules, which arises as a result of strong dipole-dipole interactions between the O-H oscillators. Although we have a sound understanding

  18. Atomic structure and surface defects at mineral-water interfaces probed by in situ atomic force microscopy

    NARCIS (Netherlands)

    Sîretanu, Igor; van den Ende, Henricus T.M.; Mugele, Friedrich Gunther

    2016-01-01

    Atomic scale details of surface structure play a crucial role for solid–liquid interfaces. While macroscopic characterization techniques provide averaged information about bulk and interfaces, high resolution real space imaging reveals unique insights into the role of defects that are believed to

  19. Characterisation of the membrane affinity of an isoniazide peptide conjugate by tensiometry, atomic force microscopy and sum-frequency vibrational spectroscopy, using a phospholipid Langmuir monolayer model.

    Science.gov (United States)

    Hill, Katalin; Pénzes, Csanád Botond; Schnöller, Donát; Horváti, Kata; Bosze, Szilvia; Hudecz, Ferenc; Keszthelyi, Tamás; Kiss, Eva

    2010-10-07

    Tensiometry, sum-frequency vibrational spectroscopy, and atomic force microscopy were employed to assess the cell penetration ability of a peptide conjugate of the antituberculotic agent isoniazide. Isoniazide was conjugated to peptide (91)SEFAYGSFVRTVSLPV(106), a functional T-cell epitope of the immunodominant 16 kDa protein of Mycobacterium tuberculosis. As a simple but versatile model of the cell membrane a phospholipid Langmuir monolayer at the liquid/air interface was used. Changes induced in the structure of the phospholipid monolayer by injection of the peptide conjugate into the subphase were followed by tensiometry and sum-frequency vibrational spectroscopy. The drug penetrated lipid films were transferred to a solid support by the Langmuir-Blodgett technique, and their structures were characterized by atomic force microscopy. Peptide conjugation was found to strongly enhance the cell penetration ability of isoniazide.

  20. 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

  1. 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

  2. Vibrational properties of the Au-(√{3 }×√{3 } )/Si(111) surface reconstruction

    Science.gov (United States)

    Halbig, B.; Liebhaber, M.; Bass, U.; Geurts, J.; Speiser, E.; Räthel, J.; Chandola, S.; Esser, N.; Krenz, M.; Neufeld, S.; Schmidt, W. G.; Sanna, S.

    2018-01-01

    The vibrational properties of the Au-induced (√{3 }×√{3 })R 30∘ reconstruction of the Si(111) surface are investigated by polarized surface Raman spectroscopy and density-functional theory. The Raman measurements are performed in situ at room temperature as well as 20 K, and they reveal the presence of vibrational eigenmodes in the spectral range from 20 to 450 cm-1. In particular, two peaks of E symmetry at 75 and 183 cm-1 dominate the spectra. No substantial difference between room- and low-temperature spectra is observed, suggesting that the system does not undergo a phase transition down to 20 K. First-principles calculations are performed based on the structural models discussed in the literature. The thermodynamically stable conjugate honeycomb-chained-trimer model (CHCT) [Surf. Sci. 275, L691 (1992), 10.1016/0039-6028(92)90785-5] leads to phonon eigenvalues compatible with the experimental observations in the investigated spectral range. On the basis of the phonon eigenfrequencies, symmetries, and Raman intensities, we assign the measured spectral features to the calculated phonon modes. The good agreement between measured and calculated modes provides a strong argument in favor of the CHCT model.

  3. Internal flow and evaporation characteristic inside a water droplet on a vertical vibrating hydrophobic surface

    International Nuclear Information System (INIS)

    Kim Hun; Lim, Hee Chang

    2015-01-01

    This study aims to understand the internal flow and the evaporation characteristics of a deionized water droplet subjected to vertical forced vibrations. To predict and evaluate its resonance frequency, the theories of Lamb, Strani, and Sabetta have been applied. To visualize the precise mode, shape, and internal flow inside a droplet, the experiment utilizes a combination of a high-speed camera, macro lens, and continuous laser. As a result, a water droplet on a hydrophobic surface has its typical shape at each mode, and complicated vortices are observed inside the droplet. In particular, large symmetrical flow streams are generated along the vertical axis at each mode, with a large circulating movement from the bottom to the top and then to the triple contact line along the droplet surface. In addition, a bifurcation-shaped flow pattern is formed at modes 2 and 4, whereas a large ellipsoid-shape flow pattern forms at modes 6 and 8. Mode 4 has the fastest internal flow speed and evaporation rate, followed by modes 8 then 6, with 2 having the slowest of these properties. Each mode has the fastest evaporation rate amongst its neighboring frequencies. Finally, the droplet evaporation under vertical vibration would lead to more rapid evaporation, particularly for mode 4

  4. Surface Damage Characteristics of BK7 Glass in Ultrasonic Vibration Machining Based on Scratching Experiment

    Science.gov (United States)

    Rui, Gao; Hong-xiang, Wang; Jun-liang, Liu; Chu, Wang; Wen-jie, Zhai

    2017-11-01

    To further explore the material removal mechanism in ultrasonic vibration machining, a diamond Vickers indenter was used to carry out scratching experiment for BK7 glass specimen. The morphologies of scratches and removal mechanism of material were analysed under different conditions. The results showed that the damage mode of scratch was plastic deformation when the scratching depth was small enough, and no crack was observed. With increase of scratching depth, the intermittent and continuous scratches appeared in plastic removal area, and plastic flow phenomenon was obvious. With further increase of scratching depth, the median/radial cracks and lateral cracks were induced, and the material was removed by plastic flow and brittle-plastic mixed mode. When the indenter arrived at the brittle fracture removal area, cracks in scratched surface became denser, the lateral cracks extended from inside of material to workpiece surface, and the material was removed by brittle fracture.

  5. Theoretical study of sum-frequency vibrational spectroscopy on limonene surface

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Ren-Hui, E-mail: zrh@iccas.ac.cn; Liu, Hao; Jing, Yuan-Yuan; Wang, Bo-Yang; Shi, Qiang [Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190 (China); Wei, Wen-Mei [Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei, Anhui 230032 (China)

    2014-03-14

    By combining molecule dynamics (MD) simulation and quantum chemistry computation, we calculate the surface sum-frequency vibrational spectroscopy (SFVS) of R-limonene molecules at the gas-liquid interface for SSP, PPP, and SPS polarization combinations. The distributions of the Euler angles are obtained using MD simulation, the ψ-distribution is between isotropic and Gaussian. Instead of the MD distributions, different analytical distributions such as the δ-function, Gaussian and isotropic distributions are applied to simulate surface SFVS. We find that different distributions significantly affect the absolute SFVS intensity and also influence on relative SFVS intensity, and the δ-function distribution should be used with caution when the orientation distribution is broad. Furthermore, the reason that the SPS signal is weak in reflected arrangement is discussed.

  6. Analysis of nonlinear vibrations and stability of rotating asymmetrical nano-shafts incorporating surface energy effects

    Science.gov (United States)

    Ghodousi, Maryam; Shahgholi, Majid; Payganeh, Gholamhassan

    2018-03-01

    The objective of the present work is to investigate the nonlinear vibrations of the rotating asymmetrical nano-shafts by considering surface effect. In order to compute the surface stress tensor, the surface elasticity theory is used. The governing nonlinear equations of motion are obtained with the aid of variational approach. Bubnov-Galerkin is a very effective method for exploiting the reduced-order model of the equations of motion. The averaging method is employed to analyze the reduced-order model of the system. For this purpose, the well-known Van der Pol transformation in the complex form and angle-action transformation are utilized. The effect of surface stress on the forward and backward speeds, steady state responses of the system, fixed points, close orbits and stability of the solutions is examined. The preliminary results of the research show that the absolute values of forward and backward whirling speeds in the presence of surface effect with positive residual surface stress are higher than those of regarding the system without surface effect and in the presence of surface effect with negative residual surface stress. In addition, it is seen that the undamped rotating asymmetrical nano-shaft, for specified value of detuning parameter, in the absence or presence of surface effect has various number of stable and unstable periodic solutions. Besides, there is different number of separatrix (homoclinic orbit type). Furthermore, bifurcations, number of solutions and their stability for damped rotating asymmetrical nano-shaft are investigated. Also, the above results have been obtained for rotating symmetrical nano-shaft.

  7. Adsorption of oxygen atom on MoSi{sub 2} (110) surface

    Energy Technology Data Exchange (ETDEWEB)

    Sun, S.P., E-mail: sunshunping@jsut.edu.cn [School of Materials Engineering, Jiangsu University of Technology, Changzhou 213001 (China); Li, X.P.; Wang, H.J. [School of Materials Engineering, Jiangsu University of Technology, Changzhou 213001 (China); Jiang, Y., E-mail: yjiang@csu.edu.cn [School of Materials Science and Engineering, and Key Laboratory for Non-ferrous Materials of Ministry of Education, Central South University, Changsha 410083 (China); Yi, D.Q. [School of Materials Science and Engineering, and Key Laboratory for Non-ferrous Materials of Ministry of Education, Central South University, Changsha 410083 (China)

    2016-09-30

    Highlights: • The adsorption of oxygen atom on MoSi{sub 2} (110) surface was studied systematically. • The stability of MoSi{sub 2} low-index surfaces was also investigated. • The preference adsorption site of MoSi{sub 2} (110) surface for oxygen atom was H site. - Abstract: The adsorption energy, structural relaxation and electronic properties of oxygen atom on MoSi{sub 2} (110) surface have been investigated by first-principles calculations. The energetic stability of MoSi{sub 2} low-index surfaces was analyzed, and the results suggested that MoSi{sub 2} (110) surface had energetically stability. The site of oxygen atom adsorbed on MoSi{sub 2} (110) surface were discussed, and the results indicated that the preference adsorption site of MoSi{sub 2} (110) surface for oxygen atom was H site (hollow position). Our calculated work should help to understand further the interaction between oxygen atoms and MoSi{sub 2} surfaces.

  8. Vibration of a rotating shaft on hydrodynamic bearings: multi-scales surface effects

    International Nuclear Information System (INIS)

    Rebufa, Jocelyn

    2016-01-01

    The hydrodynamic bearing provides good damping properties in rotating machineries. However, the performances of rotor-bearings systems are highly impacted by nonlinear effects that are difficult to analyze. The rotor dynamics prediction requires advanced models for the flow in the bearings. The surface of the bearings seems to have a strong impact on the lubricant flow, acting on the static and dynamic properties of the rotating parts. This study aims to enhance the simulation of the bearings' surface state effect on the motion of the rotating shaft. The flexible shaft interacts with textured hydrodynamic bearings. Multi-scales homogenization is used in a multi-physics algorithm in order to describe the fluid-structure interaction. Different models are used to account for the cavitation phenomenon in the bearings. Nonlinear harmonic methods allow efficient parametric studies of periodic solutions as well as their stability. Moreover, a test rig has been designed to compare predictions to real measurements. Several textured shaft samples modified with femto-seconds LASER surface texturing are tested. In most cases the experimental study showed similar results than the simulation. Enhancements of the vibration behaviors of the rotor-bearing system have been revealed for certain texturing patterns. The self-excited vibration, also known as 'oil whirl' phenomenon, is stabilized on a wide rotating frequency range. However, the simulation tool does not predict well the enhancements that are observed. Vortices in surface texturing patterns have been revealed numerically with Navier-Stokes equation resolution. These results are opposed to the classical lubrication hypothesis. It is also a possible explanation of the enhancements that are experimentally measured with textured bearings. (author) [fr

  9. The surface energy, thermal vibrations of dislocation lines and the critical crack extension force

    International Nuclear Information System (INIS)

    Chiang, Chien.

    1979-09-01

    The connections between atomic structure and mechanical properties of metals are interested by many physicist and mechanists recently. The authors of this paper try to connect the fracture of materials with the surface energy and dislocation properties, which may be treated with lattice dynamics and electron theory of solids. It shows that to combine the knowledge of solid state physics and fracture mechanics is quite important. (author)

  10. Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations.

    Science.gov (United States)

    Sparta, Manuel; Hansen, Mikkel B; Matito, Eduard; Toffoli, Daniele; Christiansen, Ove

    2010-10-12

    The availability of an accurate representation of the potential energy surface (PES) is an essential prerequisite in an anharmonic vibrational calculation. At the same time, the high dimensionality of the fully coupled PES and the adverse scaling properties with respect to the molecular size make the construction of an accurate PES a computationally demanding task. In the past few years, our group tested and developed a series of tools and techniques aimed at defining computationally efficient, black-box protocols for the construction of PESs for use in vibrational calculations. This includes the definition of an adaptive density-guided approach (ADGA) for the construction of PESs from an automatically generated set of evaluation points. Another separate aspect has been the exploration of the use of derivative information through modified Shepard (MS) interpolation/extrapolation procedures. With this article, we present an assembled machinery where these methods are embedded in an efficient way to provide both a general machinery as well as concrete computational protocols. In this framework we introduce and discuss the accuracy and computational efficiency of two methods, called ADGA[2gx3M] and ADGA[2hx3M], where the ADGA recipe is used (with MS interpolation) to automatically define modest sized grids for up to two-mode couplings, while MS extrapolation based on, respectively, gradients only and gradients and Hessians from the ADGA determined points provides access to sufficiently accurate three-mode couplings. The performance of the resulting potentials is investigated in vibrational coupled cluster (VCC) calculations. Three molecular systems serve as benchmarks: a trisubstituted methane (CHFClBr), methanimine (CH2NH), and oxazole (C3H3NO). Furthermore, methanimine and oxazole are addressed in accurate calculations aiming to reproduce experimental results.

  11. 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.

  12. Adsorption and Vibrational Study of Folic Acid on Gold Nanopillar Structures Using Surface-enhanced Raman Scattering Spectroscopy

    DEFF Research Database (Denmark)

    Castillo, John J.; Rindzevicius, Tomas; Rozo, Ciro E.

    2015-01-01

    on the nanopillars within the high electromagnetic field areas. The adsorption behaviour of folic acid and the band assignment of the main vibrations together with the optimized geometry of folic acid and folic acid in the presence of a cluster of 10 gold atoms were assessed using the density functional theory (B3...... that the interaction of folic acid with the Au NP occurred primarily through the nitrogen atoms, from their pteridine ring. Finally, the obtained adsorption isotherm for folic acid was deduced from the analysis of the SERS spectra and it followed a negative cooperative binding model....

  13. 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.

  14. 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.

  15. Calculation of acoustic field based on laser-measured vibration velocities on ultrasonic transducer surface

    Science.gov (United States)

    Hu, Liang; Zhao, Nannan; Gao, Zhijian; Mao, Kai; Chen, Wenyu; Fu, Xin

    2018-05-01

    Determination of the distribution of a generated acoustic field is valuable for studying ultrasonic transducers, including providing the guidance for transducer design and the basis for analyzing their performance, etc. A method calculating the acoustic field based on laser-measured vibration velocities on the ultrasonic transducer surface is proposed in this paper. Without knowing the inner structure of the transducer, the acoustic field outside it can be calculated by solving the governing partial differential equation (PDE) of the field based on the specified boundary conditions (BCs). In our study, the BC on the transducer surface, i.e. the distribution of the vibration velocity on the surface, is accurately determined by laser scanning measurement of discrete points and follows a data fitting computation. In addition, to ensure the calculation accuracy for the whole field even in an inhomogeneous medium, a finite element method is used to solve the governing PDE based on the mixed BCs, including the discretely measured velocity data and other specified BCs. The method is firstly validated on numerical piezoelectric transducer models. The acoustic pressure distributions generated by a transducer operating in an homogeneous and inhomogeneous medium, respectively, are both calculated by the proposed method and compared with the results from other existing methods. Then, the method is further experimentally validated with two actual ultrasonic transducers used for flow measurement in our lab. The amplitude change of the output voltage signal from the receiver transducer due to changing the relative position of the two transducers is calculated by the proposed method and compared with the experimental data. This method can also provide the basis for complex multi-physical coupling computations where the effect of the acoustic field should be taken into account.

  16. Atomic and electronic structures of novel silicon surface structures

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.H. Jr.

    1997-03-01

    The modification of silicon surfaces is presently of great interest to the semiconductor device community. Three distinct areas are the subject of inquiry: first, modification of the silicon electronic structure; second, passivation of the silicon surface; and third, functionalization of the silicon surface. It is believed that surface modification of these types will lead to useful electronic devices by pairing these modified surfaces with traditional silicon device technology. Therefore, silicon wafers with modified electronic structure (light-emitting porous silicon), passivated surfaces (H-Si(111), Cl-Si(111), Alkyl-Si(111)), and functionalized surfaces (Alkyl-Si(111)) have been studied in order to determine the fundamental properties of surface geometry and electronic structure using synchrotron radiation-based techniques.

  17. Surface structure of polymers and their model compounds observed by atomic force microscopy

    NARCIS (Netherlands)

    Stocker, W.; Bickmann, B.; Magonov, S.N.; Cantow, H.J.; Lotz, B.; Wittmann, J.C.; Moller, M.; Möller, M.

    1992-01-01

    Results of atomic force microscopy (AFM) of normal alkanes, polyethylene, isotactic polypropylene and of a diblock copolymer are presented. Various types of surfaces - naturally and epitaxially grown on different substrates - have been examined from hundreds of nanometers down to the atomic scale.

  18. 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...

  19. Vibration analysis of a plate with an arbitrarily orientated surface crack

    Science.gov (United States)

    Ismail, Rainah

    This research presents a vibration analysis for a thin isotropic plate containing an arbitrarily orientated surface crack. The work has been motivated by the well known applicability of various vibrational techniques for structural damage detection in which the detection and localisation of damage to thin plate structures at the earliest stage of development can optimise subsystem performance and assure a safer life, and is intended to be an enhancement to previous work on cracked plates for which the orientation of the crack angle was not included. The novelty of this research activity has been in the assimilation of a significantly enhanced crack model within the analytical model of the plate, in modal space, and taking the form of a specialised Duffing equation. The governing equation of motion of the plate model with enhanced crack modelling is proposed to represent the vibrational response of the plate and is based on classical plate theory into which a developed crack model has been assimilated.. The formulation of the angled crack is based on a simplified line-spring model, and the cracked plate is subjected to transverse harmonic excitation with arbitrarily chosen boundary conditions. In addition, the nonlinear behaviour of the cracked plate model is investigated analytically from the amplitude-frequency equation by use of the multiple scales perturbation method. For both cracked square and rectangular plate models, the influence of the boundary conditions, the crack orientation angle, crack length, and location of the point load is demonstrated. It is found that the vibration characteristics and nonlinear characteristics of the cracked plate structure can be greatly affected by the orientation of the crack in the plate. The dynamics and stability of the cracked plate model are also examined numerically using dynamical systems tools for representing the behaviour of this system for a range of parameters. Finally the validity of the developed model is shown

  20. Surface chemistry of methanol on different ZnO surfaces studied by vibrational spectroscopy.

    Science.gov (United States)

    Jin, Lanying; Wang, Yuemin

    2017-05-24

    The adsorption and reactions of CH 3 OH on nonpolar mixed-terminated ZnO(101[combining macron]0), polar O-ZnO(0001[combining macron]) and Zn-ZnO(0001) surfaces have been studied systematically using high-resolution electron energy loss spectroscopy (HREELS) in conjunction with temperature programmed desorption (TPD). For all three ZnO surfaces, exposure to methanol at room temperature leads to (partially) dissociative adsorption resulting in the formation of hydroxyl and methoxy species. Upon heating to higher temperatures, the dissociated and intact methanol species on ZnO(101[combining macron]0) predominantly undergo molecular desorption releasing CH 3 OH at 370 and 440 K. The Zn-O dimer vacancies are responsible for the decomposition of a small fraction of methanol yielding H 2 , CH 2 O and CO at 540 and 565 K. The interaction of methanol with polar O-ZnO and Zn-ZnO surfaces is dominated by thermal decomposition of CH 3 OH to produce CH 2 O, H 2 , CO, CO 2 and H 2 O at elevated temperatures. The high chemical reactivity of both polar surfaces is related to the high abundance of different types of surface defects formed via massive restructuring. Importantly, the reconstructed Zn-ZnO surface exhibits high selectivity for hydrogen production at 520 K, which was not observed for the polar O-ZnO surface. The HREELS data revealed that this low-temperature hydrogen evolution on Zn-ZnO results from methoxy oxidation to a formate species occurring at O-terminated step-edge sites.

  1. 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.

  2. Atomic structure of the SnO{sub 2} (110) surface

    Energy Technology Data Exchange (ETDEWEB)

    Godin, T.J.; LaFemina, J.P.

    1991-12-01

    Using a tight-binding, total-energy model, we examine atomic relaxations of the ideal stoichiometric and reduced tin oxide (11) surfaces. In both cases we find a nearly bond-length conserving rumple of the top layer, and a smaller counter-relaxation of the second layer. These calculations show no evidence of surface states in the band gap for either surface.

  3. Atomic structure of the SnO sub 2 (110) surface

    Energy Technology Data Exchange (ETDEWEB)

    Godin, T.J.; LaFemina, J.P.

    1991-12-01

    Using a tight-binding, total-energy model, we examine atomic relaxations of the ideal stoichiometric and reduced tin oxide (11) surfaces. In both cases we find a nearly bond-length conserving rumple of the top layer, and a smaller counter-relaxation of the second layer. These calculations show no evidence of surface states in the band gap for either surface.

  4. 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...

  5. Soliton microdynamics of multiphase thermal conductivity of fuel materials of the uranium dioxide type with the generation of new-type surface vibrations

    Science.gov (United States)

    Dubovsky, O. A.; Semenov, V. A.; Orlov, A. V.; Sudarev, V. V.

    2015-07-01

    The microdynamics of large-amplitude nonlinear atomic vibrations in crystals of the UO2, PuO2, and ThO2 types with the fluorite structure has been studied using the neutron spectrometry and computer simulation methods. Investigations performed on the DIN-2PI neutron spectrometer have revealed a fine structure of the multi-resonance spectral density of vibrations in UO2. The temperature dependence of the coefficient of thermal conductivity of UO2 with two maxima in the range from 500 to 3000 K and the multi-resonance density of vibrations has been interpreted according to the results of the computer simulation demonstrating the generation of single solitons and soliton beams at low and high temperatures. It has been shown that the maximum of the coefficient of thermal conductivity at a temperature of 500 K is determined by the energy transfer by solitons. A decrease in the coefficient of thermal conductivity in the range from 500 to 2000 K is determined by soliton-soliton scattering. An increase in the coefficient of thermal conductivity in the range from 2000 to 3000 K is determined by the generation of soliton beams with the formation of dynamic pores. It has been found that, in crystals of the UO2, PuO2, and ThO2 types, there are resonances of new-type surface vibrations between the dispersion branches of optical phonons. An additional resonance between the low-frequency optical branch and the acoustic branch has been revealed at finite temperatures. This resonance has been interpreted as a nonlinear local mode, in the framework of the quantum theory, possible, a biphonon. It has also been found that, with an increase in the excitation energy, there are soliton branches between this resonance and the acoustic branch in UO2, which in the phase plane cross the band of a nonlinear local mode with an increasing rate.

  6. 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.

  7. Calculations of Trapping and Desorption in Heavy Atom Collisions with Surfaces

    OpenAIRE

    Fan, Guoqing; Manson, J. R.

    2008-01-01

    Calculations are carried out for the scattering of heavy rare gas atoms with surfaces using a recently developed classical theory that can track particles trapped in the physisorption potential well and follow them until ultimate desorption. Comparisons are made with recent experimental data for xenon scattering from molten gallium and indium, systems for which the rare gas is heavier than the surface atoms. The good agreement with the data obtained for both time-of-flight energy-resolved spe...

  8. Ab initio potential energy surface and vibration-rotation energy levels of sulfur dioxide.

    Science.gov (United States)

    Koput, Jacek

    2017-05-05

    An accurate potential energy surface of sulfur dioxide, SO 2 , in its ground electronic state X∼ 1A1 has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent basis sets up to septuple-zeta quality. The results obtained with the conventional and explicitly correlated coupled-cluster methods are compared. The role of the core-electron correlation, higher-order valence-electron correlation, scalar relativistic, and adiabatic effects in determining the structure and dynamics of the SO 2 molecule is discussed. The vibration-rotation energy levels of the 32 SO 2 and 34 SO 2 isotopologues were predicted using a variational approach. It was shown that the inclusion of the aforementioned effects was mandatory to attain the "spectroscopic" accuracy. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  9. 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.

  10. On-surface manipulation of atom substitution between cobalt phthalocyanine and the Cu(111) substrate

    DEFF Research Database (Denmark)

    Shen, Kongchao; Narsu, Bai; Ji, Gengwu

    2017-01-01

    (DFT). Interestingly, the scenario of atom exchange is discovered at the interface at room temperature (RT), namely the substitution of the cobalt atom in CoPc by a surface Cu adatom. Moreover, thermal annealing enhances the substitution process considerably which is demonstrated to be complete...... at about 573 K. As revealed by DFT calculations, the driving force for the observed interface transmetalation is most probably provided by the initial strong molecular-substrate interaction between Co atoms and the Cu(111) surface, the external thermodynamic energy gained from thermal sublimation...

  11. Magnetic character of holmium atom adsorbed on platinum surface

    Czech Academy of Sciences Publication Activity Database

    Shick, Alexander; Shapiro, D.S.; Kolorenč, Jindřich; Lichtenstein, A.I.

    2017-01-01

    Roč. 7, č. 1 (2017), s. 1-6, č. článku 2751. ISSN 2045-2322 R&D Projects: GA ČR GC15-05872J Grant - others:GA MŠk(CZ) LM2015042 Institutional support: RVO:68378271 Keywords : rare-earth adatoms * density-functional theory * single- atom magnets Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 4.259, year: 2016

  12. Characterizing the collision of potassium atoms with a siloxane coated glass surface using spectroscopic methods

    Science.gov (United States)

    Morgus, Tyler Christophe

    2001-07-01

    We have developed a series of three experiments to characterize the collisions between potassium atoms and a siloxane coated non-stick surface on a glass substrate. The first experiment looks at the aggregate effect of multiple collisions of the potassium atoms with the surface. The atoms are observed spectroscopically. The spectroscopic information allows for the calculation of the flux, average velocity, and density of the potassium atoms. These quantities are also calculated with a computer model. The parameters of the model are the probability that a potassium atom will stick to the surface during a collision, and the probabilities that the collision is specular or diffuse. The second experiment uses the photo-desorption effect to create a spatially peaked non-equilibrium density distribution. The rate of decay of this distribution is fit with a computer model whose free parameter is proportional to the probability that an atom will stick to the siloxane coated wall during a collision. The third experiment is designed to observe the results of a single collision with a siloxane coated surface. Again, the potassium atoms are observed spectroscopically, the Doppler effect providing velocity resolution. The intensity of the fluorescence is related to the velocity-density distribution. The density is then theoretically modeled using the same simple kernel, accounting for contributions to the density from the potassium source, specular collisions, and diffuse collisions.

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

    Science.gov (United States)

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

    2018-02-01

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

  14. 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.

  15. 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.)

  16. 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.)

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

    Science.gov (United States)

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

    2018-02-07

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

  18. Surface Magnetism of Cobalt Nanoislands Controlled by Atomic Hydrogen.

    Science.gov (United States)

    Park, Jewook; Park, Changwon; Yoon, Mina; Li, An-Ping

    2017-01-11

    Controlling the spin states of the surface and interface is key to spintronic applications of magnetic materials. Here, we report the evolution of surface magnetism of Co nanoislands on Cu(111) upon hydrogen adsorption and desorption with the hope of realizing reversible control of spin-dependent tunneling. Spin-polarized scanning tunneling microscopy reveals three types of hydrogen-induced surface superstructures, 1H-(2 × 2), 2H-(2 × 2), and 6H-(3 × 3), with increasing H coverage. The prominent magnetic surface states of Co, while being preserved at low H coverage, become suppressed as the H coverage level increases, which can then be recovered by H desorption. First-principles calculations reveal the origin of the observed magnetic surface states by capturing the asymmetry between the spin-polarized surface states and identify the role of hydrogen in controlling the magnetic states. Our study offers new insights into the chemical control of magnetism in low-dimensional systems.

  19. Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands

    Science.gov (United States)

    Sangiovanni, D. G.; Mei, A. B.; Edström, D.; Hultman, L.; Chirita, V.; Petrov, I.; Greene, J. E.

    2018-01-01

    We carried out density-functional ab initio molecular dynamics (AIMD) simulations of Ti adatom (T iad ) migration on, and descent from, square TiN 〈100 〉 epitaxial islands on TiN(001) at temperatures (T ) ranging from 1200 to 2400 K. Adatom-descent energy barriers determined via ab initio nudged-elastic-band calculations at 0 Kelvin suggest that Ti interlayer transport on TiN(001) occurs essentially exclusively via direct hopping onto a lower layer. However, AIMD simulations reveal comparable rates for T iad descent via direct hopping vs push-out/exchange with a Ti island-edge atom for T ≥1500 K . We demonstrate that this effect is due to surface vibrations, which yield considerably lower activation energies at finite temperatures by significantly modifying the adatom push-out/exchange reaction pathway.

  20. Liquid Atomization Induced by Pulse Laser Reflection underneath Liquid Surface

    Science.gov (United States)

    Utsunomiya, Yuji; Kajiwara, Takashi; Nishiyama, Takashi; Nagayama, Kunihito; Kubota, Shiro; Nakahara, Motonao

    2009-05-01

    We observed a novel effect of pulse laser reflection at the interface between transparent materials with different refractive indices. The electric field intensity doubles when a laser beam is completely reflected from a material with a higher refractive index to a material with a lower index. This effect appreciably reduces pulse laser ablation threshold of transparent materials. We performed experiments to observe the entire ablation process for laser incidence on the water-air interface using pulse laser shadowgraphy with high-resolution film; the minimum laser fluence for laser ablation at the water-air interface was approximately 12-16 J/cm2. We confirmed that this laser ablation occurs only when the laser beam is incident on the water-air interface from water. Many slender liquid ligaments extend like a milk crown and seem to be atomized at the tip. Their detailed structures can be resolved only by pulse laser photography using high-resolution film.

  1. Davisson-Germer Prize in Atomic or Surface Physics Lecture: Exploring Flatland with Cold Atoms

    Science.gov (United States)

    Dalibard, Jean

    2012-06-01

    A two-dimensional Bose fluid is a remarkably rich many-body system, which allows one to revisit several features of quantum statistical physics. Firstly, the role of thermal fluctuations is enhanced compared to the 3D case, which destroys the ordered state associated with Bose-Einstein condensation. However interactions between particles can still cause a superfluid transition, thanks to the Berezinskii-Kosterlitz-Thouless mechanism. Secondly, a weakly interacting Bose fluid in 2D must be scale-invariant, a remarkable feature that manifests itself in the very simple form taken by the equation of state of the fluid. In this talk I will present recent experimental progress in the investigation of 2D atomic gases, which provide a nice illustration of the main features of low dimensional many-body physics.

  2. An experimental investigation into the impact of vibration on the surface roughness and its defects of Al6061-T6

    Directory of Open Access Journals (Sweden)

    N. Zeelanbasha

    2018-01-01

    Full Text Available Surface roughness is identified as an important response which is affected by the vibration of spindle and worktable. This paper is focused on the effect of machining and geometrical parameters such as spindle speed, feed rate, axial and radial depth of cut and radial rake angle on responses during end milling operation. Experiments were conducted on Aluminum alloy 6061-T6, based on Central Composite Design (CCD. Response Surface Methodology (RSM has been used to develop the predictive models. The scanning Electron Microscopy (SEM results indicates that the formation of surface defect on Al 6061-T6 are adhered material particles, plucking, feed marks, micro-pits and debris of microchips. Multi Objective Genetic Algorithm (MOGA was used to predict surface roughness, amplitude of spindle and worktable vibration.

  3. 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.

  4. Raman and surface-enhanced Raman spectroscopy of amino acids and nucleotide bases for target bacterial vibrational mode identification

    Science.gov (United States)

    Guicheteau, Jason; Argue, Leanne; Hyre, Aaron; Jacobson, Michele; Christesen, Steven D.

    2006-05-01

    Raman and surface-enhanced Raman spectroscopy (SERS) studies of bacteria have reported a wide range of vibrational mode assignments associated with biological material. We present Raman and SER spectra of the amino acids phenylalanine, tyrosine, tryptophan, glutamine, cysteine, alanine, proline, methionine, asparagine, threonine, valine, glycine, serine, leucine, isoleucine, aspartic acid and glutamic acid and the nucleic acid bases adenosine, guanosine, thymidine, and uridine to better characterize biological vibrational mode assignments for bacterial target identification. We also report spectra of the bacteria Bacillus globigii, Pantoea agglomerans, and Yersinia rhodei along with band assignments determined from the reference spectra obtained.

  5. An experimental investigation into the impact of vibration on the surface roughness and its defects of Al6061-T6

    OpenAIRE

    N. Zeelanbasha; V. Senthil; B. Sharon Sylvester

    2018-01-01

    Surface roughness is identified as an important response which is affected by the vibration of spindle and worktable. This paper is focused on the effect of machining and geometrical parameters such as spindle speed, feed rate, axial and radial depth of cut and radial rake angle on responses during end milling operation. Experiments were conducted on Aluminum alloy 6061-T6, based on Central Composite Design (CCD). Response Surface Methodology (RSM) has been used to develop the predictive mode...

  6. Surface Effect on Vibration of Y-SWCNTs Embedded on Pasternak Foundation Conveying Viscose Fluid

    Directory of Open Access Journals (Sweden)

    A. Ghorbanpour-Arani

    2015-01-01

    Full Text Available Surface and small scale effects on free transverse vibration of a single-walled carbon nanotube (SWCNT fitted with Y-junction at downstream end conveying viscose fluid is investigated in this article based on Euler-Bernoulli beam (EBB model. Nonlocal elasticity theory is employed to consider small scale effects due to its simplicity and efficiency. The energy method and Hamilton’s principle are used to establish the corresponding motion equation. To discretize and solve the governing equation of motion the Galerkin method is applied. Moreover, the small-size effect, angle of Y-junction, surface layer and Pasternak elastic foundation are studied in detail. Regarding fluid flow effects, it has been concluded that the fluid flow is an effective factor on increasing the instability of Y-SWCNT. Results show that increasing the angle of Y-junction enhances the flutter fluid velocity where the first and second modes are merged. This work could be used in medical application and design of nano-electromechanical devices such as measuring the density of blood flowing through such nanotubes.

  7. 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°)

  8. Hydrophilization of Poly(ether ether ketone) Films by Surface-initiated Atom Transfer Radical Polymerization

    DEFF Research Database (Denmark)

    Fristrup, Charlotte Juel; Eskimergen, Rüya; Burkrinsky, J.T.

    2008-01-01

    -modified PEEK using Surface-Initiated Atom Transfer Radical Polymerization (SI ATRP). Surface reduction of PEEK to form hydroxyl groups [1, 2, 3] was .performed prior to the attachment of 2-bromoisobutyrate initiating groups. Each modification step of PEEK as well as the polymer grafting was followed...... and confirmed by ATR FTIR, water contact ang;le, and Thermal Gravimetric Analysis (TGA). The surface topography was evaluated by "Atomic Force Microscopy (AFM). X-ray Photoelectron Spectroscopy (XPS) has been used to investigate the degree of functionalization. The performed modification allowed for successful...

  9. 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

  10. SASP '86: Symposium on atomic and surface physics

    International Nuclear Information System (INIS)

    Howorka, F.; Lindinger, W.; Maerk, T.D.

    1986-02-01

    71 papers are presented on subject matters indicated in the section headings: 1) Ion-neutral and neutral-neutral interactions in the gas phase; 2) Laser physics and photonics; 3) Electron collisions and electronic capture; 4) Ion-surface interaction and plasma-related effects; 5) Cluster physics. 70 thereof are of INIS interested and are treated separately. (G.Q.)

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

    International Nuclear Information System (INIS)

    1992-01-01

    Investigations have focused primarily on surface structure and dynamics of ionic insulators, epitaxial growth onto alkali halide crystals and multiphoton studies. The surface dynamics of RbCl has been re-examined. We have developed a simple force constant model which provides insight into the dynamics of KBr overlayers on NaCl(001), a system with a large lattice mismatch. The KBr/NaCl(001) results are compared to Na/Cu(001) and NaCl/Ge(001). We have completed epitaxial growth experiments for KBr onto RbCl(001). Slab dynamics calculations using a shell model for this system with very small lattice mismatch are being carried out in collaboration with Professor Manson of Clemson University and with Professor Schroeder in Regensburg, Germany. Extensive experiments on multiphoton scattering of helium atoms onto NaCl and, particularly, LiF have been carried out and the theory has been developed to a rather advanced stage by Professor Manson. This work will permit the extraction of more information from time-of-flight spectra. It is shown that the theoretical model provides a very good description of the multiphoton scattering from organic films. Work has started on self-assembling organic films on gold (alkyl thiols/Au(111)). We have begun to prepare and characterize the gold crystal; one of the group members has spent two weeks at the Oak Ridge National Laboratory learning the proper Au(111) preparation techniques. One of our students has carried out neutron scattering experiments on NiO, measuring both bulk phonon and magnon dispersion curves

  12. Surface modification of acetaminophen particles by atomic layer deposition.

    Science.gov (United States)

    Kääriäinen, Tommi O; Kemell, Marianna; Vehkamäki, Marko; Kääriäinen, Marja-Leena; Correia, Alexandra; Santos, Hélder A; Bimbo, Luis M; Hirvonen, Jouni; Hoppu, Pekka; George, Steven M; Cameron, David C; Ritala, Mikko; Leskelä, Markku

    2017-06-15

    Active pharmaceutical ingredients (APIs) are predominantly organic solid powders. Due to their bulk properties many APIs require processing to improve pharmaceutical formulation and manufacturing in the preparation for various drug dosage forms. Improved powder flow and protection of the APIs are often anticipated characteristics in pharmaceutical manufacturing. In this work, we have modified acetaminophen particles with atomic layer deposition (ALD) by conformal nanometer scale coatings in a one-step coating process. According to the results, ALD, utilizing common chemistries for Al 2 O 3 , TiO 2 and ZnO, is shown to be a promising coating method for solid pharmaceutical powders. Acetaminophen does not undergo degradation during the ALD coating process and maintains its stable polymorphic structure. Acetaminophen with nanometer scale ALD coatings shows slowed drug release. ALD TiO 2 coated acetaminophen particles show cytocompatibility whereas those coated with thicker ZnO coatings exhibit the most cytotoxicity among the ALD materials under study when assessed in vitro by their effect on intestinal Caco-2 cells. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. Technologies for protection of the Space Station power system surfaces in atomic oxygen environment

    Science.gov (United States)

    Nahra, Henry K.; Rutledge, Sharon K.

    1988-01-01

    Technologies for protecting Space Station surfaces from degradation caused by atomic oxygen are discussed, stressing protection of the power system surfaces. The Space Station power system is described and research concerning the solar array surfaces and radiator surfaces is examined. The possibility of coating the solar array sufaces with a sputter deposited thin film of silicon oxide containing small concentrations of polytetrafluoroethylene is presented. Hexamethyldisiloxane coating for these surfaces is also considered. For the radiator surfaces, possible coatings include silver teflon thermal coating and zinc orthotitanate.

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

    Science.gov (United States)

    Goldberg, E. C.; Flores, F.

    2017-09-01

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

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

    Science.gov (United States)

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

    2017-04-05

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

  16. Application of the wavelet packet transform to vibration signals for surface roughness monitoring in CNC turning operations

    Science.gov (United States)

    García Plaza, E.; Núñez López, P. J.

    2018-01-01

    The wavelet packet transform method decomposes a time signal into several independent time-frequency signals called packets. This enables the temporary location of transient events occurring during the monitoring of the cutting processes, which is advantageous in monitoring condition and fault diagnosis. This paper proposes the monitoring of surface roughness using a single low cost sensor that is easily implemented in numerical control machine tools in order to make on-line decisions on workpiece surface finish quality. Packet feature extraction in vibration signals was applied to correlate the sensor signals to measured surface roughness. For the successful application of the WPT method, mother wavelets, packet decomposition level, and appropriate packet selection methods should be considered, but are poorly understood aspects in the literature. In this novel contribution, forty mother wavelets, optimal decomposition level, and packet reduction methods were analysed, as well as identifying the effective frequency range providing the best packet feature extraction for monitoring surface finish. The results show that mother wavelet biorthogonal 4.4 in decomposition level L3 with the fusion of the orthogonal vibration components (ax + ay + az) were the best option in the vibration signal and surface roughness correlation. The best packets were found in the medium-high frequency DDA (6250-9375 Hz) and high frequency ADA (9375-12500 Hz) ranges, and the feed acceleration component ay was the primary source of information. The packet reduction methods forfeited packets with relevant features to the signal, leading to poor results for the prediction of surface roughness. WPT is a robust vibration signal processing method for the monitoring of surface roughness using a single sensor without other information sources, satisfactory results were obtained in comparison to other processing methods with a low computational cost.

  17. 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

  18. Spatial and energy distributions of satellite-speed helium atoms reflected from satellite-type surfaces

    International Nuclear Information System (INIS)

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

    1977-01-01

    Interactions of satellite-speed helium atoms (accelerated in an expansion from an arc-heated supersonic-molecular-beam source) with practical satellite surfaces have been investigated experimentally. The density and energy distributions of the scattered atoms were measured using a detection system developed for this study. This detection system includes (a) a target positioning mechanism, (b) a detector rotating mechanism, and (c) a mass spectrometer and/or a retarding-field energy analyzer. (Auth.)

  19. 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

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

    Energy Technology Data Exchange (ETDEWEB)

    Pei Xianqiang [State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, No. 18, Tianshui Middle Road, Lanzhou 730000 (China); Li Yan [State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, No. 18, Tianshui Middle Road, Lanzhou 730000 (China); Graduate school of the Chinese Academy of Sciences, Beijing 100039 (China); Wang Qihua [State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, No. 18, Tianshui Middle Road, Lanzhou 730000 (China)], E-mail: Wangqh@lzb.ac.cn; Sun Xiaojun [State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, No. 18, Tianshui Middle Road, Lanzhou 730000 (China)

    2009-03-15

    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.

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

    Science.gov (United States)

    Pei, Xianqiang; Li, Yan; Wang, Qihua; Sun, Xiaojun

    2009-03-01

    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.

  2. An Experimental Study On Drill Vibration Thrust Force And Surface Roughness In Drilling Of SCFCarbon Fibre Composite

    Directory of Open Access Journals (Sweden)

    B. Amar Babu

    2017-07-01

    Full Text Available In the present work SCFcarbon composite was prepared with a commercially available vinylester methyl ethyl ketone peroxide catalyst and cobalt napthenate accelerator. The prepared composite is aimed to use in aircraft application. The composite is treated to improve the characteristics of SCFCarbon. Drilling characteristics were studied for both treated and untreated composites. As per Taguchi orthogonal array of L8 eight experiments were conducted on the composites and machining characteristics like thrust force surface roughness and amplitude of drill vibration were measured. Interaction effect of parameter on the machine characteristics was studied using response surface methodology. Analysis of variance was also used to identify significant parameters for the three machining characteristics. A multi response optimization technique was used to optimise parameters for minimization of thrust force surface roughness and amplitude of drill vibration.

  3. Advances in electric field and atomic surface derived properties from experimental electron densities.

    Science.gov (United States)

    Bouhmaida, Nouzha; Ghermani, Nour Eddine

    2008-07-14

    The present study is devoted to a general use of the Gauss law. This is applied to the atomic surfaces derived from the topological analysis of the electron density. The method proposed here is entirely numerical, robust and does not necessitate any specific parametrization of the atomic surfaces. We focus on two fundamental properties: the atomic charges and the electrostatic forces acting on atoms in molecules. Application is made on experimental electron densities modelized by the Hansen-Coppens model from which the electric field is derived for a heterogenic set of compounds: water molecule, NO(3) anion, bis-triazine molecule and MgO cluster. Charges and electrostatic forces are estimated by the atomic surface flux of the electric field and the Maxwell stress tensor, respectively. The charges obtained from the present method are in good agreement with those issued from the conventional volume integration. Both Feynman and Ehrenfest forces as well as the electrostatic potential at the nuclei (EPN) are here estimated from the experimental electron densities. The values found for the molecular compounds are presented and discussed in the scope of the mechanics of atomic interactions.

  4. Monte Carlo Technique Used to Model the Degradation of Internal Spacecraft Surfaces by Atomic Oxygen

    Science.gov (United States)

    Banks, Bruce A.; Miller, Sharon K.

    2004-01-01

    Atomic oxygen is one of the predominant constituents of Earth's upper atmosphere. It is created by the photodissociation of molecular oxygen (O2) into single O atoms by ultraviolet radiation. It is chemically very reactive because a single O atom readily combines with another O atom or with other atoms or molecules that can form a stable oxide. The effects of atomic oxygen on the external surfaces of spacecraft in low Earth orbit can have dire consequences for spacecraft life, and this is a well-known and much studied problem. Much less information is known about the effects of atomic oxygen on the internal surfaces of spacecraft. This degradation can occur when openings in components of the spacecraft exterior exist that allow the entry of atomic oxygen into regions that may not have direct atomic oxygen attack but rather scattered attack. Openings can exist because of spacecraft venting, microwave cavities, and apertures for Earth viewing, Sun sensors, or star trackers. The effects of atomic oxygen erosion of polymers interior to an aperture on a spacecraft were simulated at the NASA Glenn Research Center by using Monte Carlo computational techniques. A two-dimensional model was used to provide quantitative indications of the attenuation of atomic oxygen flux as a function of the distance into a parallel-walled cavity. The model allows the atomic oxygen arrival direction, the Maxwell Boltzman temperature, and the ram energy to be varied along with the interaction parameters of the degree of recombination upon impact with polymer or nonreactive surfaces, the initial reaction probability, the reaction probability dependence upon energy and angle of attack, degree of specularity of scattering of reactive and nonreactive surfaces, and the degree of thermal accommodation upon impact with reactive and non-reactive surfaces to be varied to allow the model to produce atomic oxygen erosion geometries that replicate actual experimental results from space. The degree of

  5. 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

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

    International Nuclear Information System (INIS)

    Tachikawa, Hiroto

    2017-01-01

    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.

  7. 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.

  8. 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)

  9. 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.

  10. 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)

  11. 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)

  12. 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.)

  13. The Effect of Tool Dimension, Tool Overhang and Cutting Parameters Towards Tool Vibration and Surface Roughness on Turning Process

    Directory of Open Access Journals (Sweden)

    Zuingli Santo Bandaso

    2017-03-01

    Full Text Available Turning process is the removal of metal from the outer diameter of a rotating cylindrical workpiece. Turning is used to reduce the diameter of the workpiece, usually to a specified dimension, and to produce a smooth finish on the metal. This research investigates the effect of feed rate, spindle speed, tool overhang and tool dimensions toward vibration amplitude and surface roughness on turning process. This study uses both statistical and graphical analysis of the data collected. The experimentation was carried out on conventional lathe machine with straight turning operation. Material used as workpiece was St.60 carbon steel which was turned with HSS tool bit with the dimension of 3/8 Inches and ½ Inches. Cutting parameters varied by spindle speed, feed rate, and tool overhang, while the depth of cut is maintained at a depth of 0.5 mm. The vibration data of cutting tool obtained from a transducer (vibrometer mounted at a distance of 10 mm from the tip of the cutting tool during the cutting process takes place, whereas the surface roughness data obtained from measurements of surface roughness apparatus after turning process. The results showed that, The effect of feed rate, spindle speed, tool overhang, and tool dimension simultaneously towards vibration amplitude and surface roughness has a grater effects on the use of 3/8 inches cutting tool than ½ inches cutting tool. With the use of the same tool dimensions obtained that, The most influential parameters on the vibration amplitude is tool overhang while the most influential parameter on surface roughness value is feed rate.

  14. Vibrations and spatial patterns in biomimetic surfaces: using the shark-skin effect to control blood clotting.

    Science.gov (United States)

    Ramachandran, Rahul; Maani, Nazanin; Rayz, Vitaliy L; Nosonovsky, Michael

    2016-08-06

    We study the effect of small-amplitude fast vibrations and small-amplitude spatial patterns on various systems involving wetting and liquid flow, such as superhydrophobic surfaces, membranes and flow pipes. First, we introduce a mathematical method of averaging the effect of small spatial and temporal patterns and substituting them with an effective force. Such an effective force can change the equilibrium state of a system as well as a phase state, leading to surface texture-induced and vibration-induced phase control. Vibration and patterns can effectively jam holes in vessels with liquid, separate multi-phase flow, change membrane properties, result in propulsion and locomotion and lead to many other multi-scale, nonlinear effects including the shark-skin effect. We discuss the application of such effects to blood flow for novel biomedical 'haemophobic' applications which can prevent blood clotting and thrombosis by controlling the surface pattern at a wall of a vessel (e.g. a catheter or stent).This article is part of the themed issue 'Bioinspired hierarchically structured surfaces for green science'. © 2016 The Author(s).

  15. Surface quality monitoring for process control by on-line vibration analysis using an adaptive spline wavelet algorithm

    Science.gov (United States)

    Luo, G. Y.; Osypiw, D.; Irle, M.

    2003-05-01

    The dynamic behaviour of wood machining processes affects the surface finish quality of machined workpieces. In order to meet the requirements of increased production efficiency and improved product quality, surface quality information is needed for enhanced process control. However, current methods using high price devices or sophisticated designs, may not be suitable for industrial real-time application. This paper presents a novel approach of surface quality evaluation by on-line vibration analysis using an adaptive spline wavelet algorithm, which is based on the excellent time-frequency localization of B-spline wavelets. A series of experiments have been performed to extract the feature, which is the correlation between the relevant frequency band(s) of vibration with the change of the amplitude and the surface quality. The graphs of the experimental results demonstrate that the change of the amplitude in the selective frequency bands with variable resolution (linear and non-linear) reflects the quality of surface finish, and the root sum square of wavelet power spectrum is a good indication of surface quality. Thus, surface quality can be estimated and quantified at an average level in real time. The results can be used to regulate and optimize the machine's feed speed, maintaining a constant spindle motor speed during cutting. This will lead to higher level control and machining rates while keeping dimensional integrity and surface finish within specification.

  16. Atomic Oxygen Treatment for Non-Contact Removal of Organic Protective Coatings from Painting Surfaces

    Science.gov (United States)

    Rutledge, Sharon K.; Banks, Bruce A.; Cales, Michael

    1994-01-01

    Current techniques for removal of varnish (lacquer) and other organic protective coatings from paintings involve contact with the surface. This contact can remove pigment, or alter the shape and location of paint on the canvas surface. A thermal energy atomic oxygen plasma, developed to simulate the space environment in low Earth orbit, easily removes these organic materials. Uniform removal of organic protective coatings from the surfaces of paintings is accomplished through chemical reaction. Atomic oxygen will not react with oxides so that most paint pigments will not be affected by the reaction. For paintings containing organic pigments, the exposure can be carefully timed so that the removal stops just short of the pigment. Color samples of Alizarin Crimson, Sap Green, and Zinc White coated with Damar lacquer were exposed to atomic oxygen. The lacquer was easily removed from all of the samples. Additionally, no noticeable change in appearance was observed after the lacquer was reapplied. The same observations were made on a painted canvas test sample obtained from the Cleveland Museum of Art. Scanning electron microscope photographs showed a slight microscopic texturing of the vehicle after exposure. However, there was no removal or disturbance of the paint pigment on the surface. It appears that noncontact cleaning using atomic oxygen may provide a viable alternative to other cleaning techniques. It is especially attractive in cases where the organic protective surface cannot be acceptably or safely removed by conventional techniques.

  17. Atomic Level Cleaning of Poly Methyl Methacrylate Residues from the Graphene Surface Using Radiolized Water at High Temperatures (Postprint)

    Science.gov (United States)

    2017-09-05

    AFRL-RX-WP-JA-2017-0321 ATOMIC LEVEL CLEANING OF POLY-METHYL- METHACRYLATE RESIDUES FROM THE GRAPHENE SURFACE USING RADIOLIZED WATER AT...COVERED (From - To) 9 March 2017 Interim 8 September 2014 – 9 February 2017 4. TITLE AND SUBTITLE ATOMIC LEVEL CLEANING OF POLY-METHYL- METHACRYLATE...graphene surfaces and can only provide atomically clean graphene surfaces in areas as large as ˜10-4 µm2. Here, we transfer CVD-grown graphene using

  18. 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

  19. The Effect of Tool Dimension, Tool Overhang and Cutting Parameters Towards Tool Vibration and Surface Roughness on Turning Process

    OpenAIRE

    Zuingli Santo Bandaso; Johannes Leonard

    2017-01-01

    Turning process is the removal of metal from the outer diameter of a rotating cylindrical workpiece. Turning is used to reduce the diameter of the workpiece, usually to a specified dimension, and to produce a smooth finish on the metal. This research investigates the effect of feed rate, spindle speed, tool overhang and tool dimensions toward vibration amplitude and surface roughness on turning process. This study uses both statistical and graphical analysis of the data collected. The experim...

  20. Detection of hidden stationary deformations of vibrating surfaces by use of time-averaged digital holographic interferometry.

    Science.gov (United States)

    Demoli, Nazif; Vukicevic, Dalibor

    2004-10-15

    A method of detecting displacements of a surface from its steady-state position to its equilibrium position while it is vibrating has been developed by use of time-average digital holographic interferometry. This method permits extraction of such a hidden deformation by creating two separated systems of interferogram fringes: one corresponding to a time-varying resonantly oscillating optical phase, the other to the stationary phase modification. A mathematical description of the method and illustrative results of experimental verification are presented.

  1. A study of anharmonic al and nonlinear behaviours of vibrations of atomic nuclei; Etude des comportements anharmonioques et non lineaires des vibrations des noyaux atomiques

    Energy Technology Data Exchange (ETDEWEB)

    Volpe, M.C. [Caen Univ., 14 (France)

    1997-12-31

    Double Giant Resonances, vibrational states in which a Giant Resonance is excited on top of another Giant Resonance, have been in the last years the object of many theories and studies. Whereas the measured energies and widths of these states agree with a theoretical predictions, the measured excitation cross sections on the other hand are almost always larger than the calculated ones. The standard theoretical approaches are based both on a harmonic approximation for the collective motion on the nucleus and on its linear response to an external field. In this work the influence of anharmonicities and non-linearities in the external field on the excitation of Double Giant Resonances are studied. First, an oscillator model and an extension of the Lipkin-Meshkow-Glick model are used to study the effects of anharmonicities and non-linearities on the excitation probabilities. The results show that these terms can influence the excitation probability of the second excited state in a significant way. Secondly, these exactly soluble schematic models are used to study some of the approximations made in microscopic calculations based on boson expansion methods and also some aspects on the time-dependent mean field approach. Finally, a microscopic calculation of the Coulomb excitation cross sections of Double Giant Resonances is presented for several nuclei. It is found that, for {sup 208} Pb, the inclusion of anharmonicities and non-linearities and the consideration of many states that play a role in the excitation process give a satisfactory agreement between calculated and observed cross sections. (author). 113 refs.

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

    DEFF Research Database (Denmark)

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

    2017-01-01

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

  3. Surface morphology study on CdZnTe crystals by atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Azoulay, M.; George, M.A.; Burger, A.; Collins, W.E.; Silberman, E. [Fisk Univ., Nashville, TN (United States)

    1993-03-01

    The study of the crystal surface morphology of CdZnTe is important for the understanding of the fundamentals of crystal growth in order to improve the crystal quality which is essential in applications such as substrates for epitaxy or performance of devices, i.e., room temperature nuclear spectrometers. We present a first atomic force microscopy study on CdZnTe. Cleaved (110) surfaces were imaged in the ambient and an atomic layer step structure was revealed. The effects of thermal annealing on the atomic steps together with Te precipitation along these steps are discussed in terms of deformation due to stress relief and the diffusion of tellurium precipitates. 12 refs., 3 figs.

  4. 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.

  5. 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.

  6. Finite element modelling to assess the effect of surface mounted piezoelectric patch size on vibration response of a hybrid beam

    Science.gov (United States)

    Rahman, N.; Alam, M. N.

    2018-02-01

    Vibration response analysis of a hybrid beam with surface mounted patch piezoelectric layer is presented in this work. A one dimensional finite element (1D-FE) model based on efficient layerwise (zigzag) theory is used for the analysis. The beam element has eight mechanical and a variable number of electrical degrees of freedom. The beams are also modelled in 2D-FE (ABAQUS) using a plane stress piezoelectric quadrilateral element for piezo layers and a plane stress quadrilateral element for the elastic layers of hybrid beams. Results are presented to assess the effect of size of piezoelectric patch layer on the free and forced vibration responses of thin and moderately thick beams under clamped-free and clamped-clamped configurations. The beams are subjected to unit step loading and harmonic loading to obtain the forced vibration responses. The vibration control using in phase actuation potential on piezoelectric patches is also studied. The 1D-FE results are compared with the 2D-FE results.

  7. Behaviour of oxygen atoms near the surface of nanostructured Nb2O5

    International Nuclear Information System (INIS)

    Cvelbar, U; Mozetic, M

    2007-01-01

    Recombination of neutral oxygen atoms on oxidized niobium foil was studied. Three sets of samples have been prepared: a set of niobium foils with a film of polycrystalline niobium oxide with a thickness of 40 nm, another one with a film thickness of about 2 μm and a set of foils covered with dense bundles of single-crystal Nb 2 O 3 nanowires. All the samples were prepared by oxidation of a pure niobium foil. The samples with a thin oxide film were prepared by exposure of as-received foils to a flux of O-atoms, the samples with a thick polycrystalline niobium oxide were prepared by baking the foils in air at a temperature of 800 deg. C, while the samples covered with nanowires were prepared by oxidation in a highly reactive oxygen plasma. The samples were exposed to neutral oxygen atoms from a remote oxygen plasma source. Depending on discharge parameters, the O-atom density in the postglow chamber, as measured with a catalytic probe, was between 5 x 10 20 and 8 x 10 21 m -3 . The O-atom density in the chamber without the samples was found rather independent of the probe position. The presence of the samples caused a decrease in the O-atom density. Depending on the distance from the samples, the O-atom density was decreased up to 5 times. The O-atom density also depended on the surface morphology of the samples. The strongest decrease in the O-atom density was observed with the samples covered with dense bundles of nanowires. The results clearly showed that niobium oxide nanowires exhibit excellent catalytic behaviour for neutral radicals and can be used as catalysts of exhaust radicals found in many applications

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

    Science.gov (United States)

    Neidfeldt, Keith

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

  9. On surface-initiated atom transfer radical polymerization using diazonium chemistry to introduce the initiator layer

    DEFF Research Database (Denmark)

    Iruthayaraj, Joseph; Chernyy, Sergey; Lillethorup, Mie

    2011-01-01

    This work features the controllability of surface-initiated atom transfer radical polymerization (SI-ATRP) of methyl methacrylate, initiated by a multilayered 2-bromoisobutyryl moiety formed via diazonium chemistry. The thickness as a function of polymerization time has been studied by varying...

  10. Protein repellent hydrophilic grafts prepared by surface-initiated atom transfer radical polymerization from polypropylene

    DEFF Research Database (Denmark)

    Fristrup, Charlotte Juel; Jankova Atanasova, Katja; Eskimergen, Rüya

    2012-01-01

    Grafting of poly(ethylene glycol)methacrylate (PEGMA) and N,N-dimethylacrylamide (DMAAm) from UV-initiator modified polypropylene (PP) was performed by Surface-Initiated Atom Transfer Radical Polymerization (SI-ATRP). The modification and hydrophilization of the PP substrates were confirmed...

  11. Polymer coating comprising 2-methoxyethyl acrylate units synthesized by surface-initiated atom transfer radical polymerization

    DEFF Research Database (Denmark)

    2011-01-01

    Source: US2012184029A The present invention relates to preparation of a polymer coating comprising or consisting of polymer chains comprising or consisting of units of 2-methoxyethyl acrylate synthesized by Surface-Initiated Atom Transfer Radical Polymerization (SI ATRP) such as ARGET SI ATRP...... or AGET SI ATRP and uses of said polymer coating....

  12. 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.

  13. Ab initio thermodynamic evaluation of Pd atom interaction with CeO(2) surfaces.

    Science.gov (United States)

    Mayernick, Adam D; Janik, Michael J

    2009-08-28

    Palladium supported on ceria is an effective catalytic material for three-way automotive catalysis, catalytic combustion, and solid-oxide fuel cell (SOFC) anodes. The morphology, oxidation state, and particle size of Pd on ceria affect catalytic activity and are a function of experimental conditions. This work utilizes ab initio thermodynamics using density functional theory (DFT) (DFT+U) methods to evaluate the stability of Pd atoms, PdO(x) species, and small Pd particles in varying configurations on CeO(2) (111), (110), and (100) single crystal surfaces. Over specific oxygen partial pressure and temperature ranges, palladium incorporation to form a mixed surface oxide is thermodynamically favorable versus other single Pd atom states on each ceria surface. For example, Pd atoms may incorporate into Ce fluorite lattice positions in a Pd(4+) oxidation state on the CeO(2) (111) surface. The ceria support shifts the transition between formal Pd oxidation states (Pd(0), Pd(2+), Pd(4+)) relative to bulk palladium and stabilizes certain oxidized palladium species on each surface. We show that temperature, oxygen pressure, and cell potential in a SOFC can influence the stable states of palladium supported on ceria surfaces, providing insight into structural stability during catalytic operation.

  14. Multiwavelength excitation Raman scattering analysis of bulk and two-dimensional MoS2: vibrational properties of atomically thin MoS2 layers

    International Nuclear Information System (INIS)

    Placidi, Marcel; Dimitrievska, Mirjana; Izquierdo-Roca, Victor; Fontané, Xavier; Espindola-Rodriguez, Moises; López-Marino, Simon; Neuschitzer, Markus; Pérez-Rodríguez, Alejandro; Castellanos-Gomez, Andres; Pérez-Tomás, Amador; Mestres, Narcis; Bermudez, Veronica; Yaremko, Anatoliy

    2015-01-01

    In order to deepen the knowledge of the vibrational properties of two-dimensional (2D) MoS 2 atomic layers, a complete and systematic Raman scattering analysis has been performed using both bulk single-crystal MoS 2 samples and atomically thin MoS 2 layers. Raman spectra have been measured under non-resonant and resonant conditions using seven different excitation wavelengths from near-infrared (NIR) to ultraviolet (UV). These measurements have allowed us to observe and identify 41 peaks, among which 22 have not been previously experimentally observed for this compound, and characterize the existence of different resonant excitation conditions for the different excitation wavelengths. This has also included the first analysis of resonant Raman spectra that are achieved using UV excitation conditions. In addition, the analysis of atomically thin MoS 2 layers has corroborated the higher potential of UV resonant Raman scattering measurements for the non-destructive assessment of 2D MoS 2 samples. Analysis of the relative integral intensity of the additional first- and second-order peaks measured under UV resonant excitation conditions is proposed for the non-destructive characterization of the thickness of the layers, complementing previous studies based on the changes of the peak frequencies. (paper)

  15. 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......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...

  16. 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

  17. 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.

  18. 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.

  19. 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.

  20. Ab initio potential energy surface and vibration-rotation energy levels of germanium dicarbide, GeC2.

    Science.gov (United States)

    Koput, Jacek

    2018-03-05

    The accurate ground-state potential energy surface of germanium dicarbide, GeC 2 , has been determined from ab initio calculations using the coupled-cluster approach. The core-electron correlation, higher-order valence-electron correlation, and scalar relativistic effects were taken into account. The potential energy surface of GeC 2 was shown to be extraordinarily flat near the T-shaped equilibrium configuration. The potential energy barrier to the linear CCGe configuration was predicted to be 1218 cm -1 . The vibration-rotation energy levels of some GeC 2 isotopologues were calculated using a variational method. The vibrational bending mode ν 3 was found to be highly anharmonic, with the fundamental wavenumber being only 58 cm -1 . Vibrational progressions due to this mode were predicted for the v1=1, v2=1, and v2=2 states of GeC 2 . © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

  1. 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.

  2. Formation of nanostructures on HOPG surface in presence of surfactant atom during low energy ion irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Ranjan, M., E-mail: ranjanm@ipr.res.in; Joshi, P.; Mukherjee, S.

    2016-07-15

    Low energy ions beam often develop periodic patterns on surfaces under normal or off-normal incidence. Formation of such periodic patterns depends on the substrate material, the ion beam parameters, and the processing conditions. Processing conditions introduce unwanted contaminant atoms, which also play strong role in pattern formation by changing the effective sputtering yield of the material. In this work we have analysed the effect of Cu, Fe and Al impurities introduced during low energy Ar{sup +} ion irradiation on HOPG substrate. It is observed that by changing the species of foreign atoms the surface topography changes drastically. The observed surface topography is co-related with the modified sputtering yield of HOPG. Presence of Cu and Fe amplify the effective sputtering yield of HOPG, so that the required threshold for the pattern formation is achieved with the given fluence, whereas Al does not lead to any significant change in the effective yield and hence no pattern formation occurs.

  3. 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.

  4. 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

  5. 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.

  6. 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.)

  7. 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.)

  8. Electric field dependent structural and vibrational properties of the Si(100)-H(2 x 1) surface and its implications for STM induced hydrogen desorption

    DEFF Research Database (Denmark)

    Stokbro, Kurt

    1999-01-01

    We report a first principles study of the structure and the vibrational properties of the Si(100)-H(2 x 1) surface in an electric field. The calculated vibrational parameters are used to model the vibrational modes in the presence of the electric field corresponding to a realistic scanning...... tunneling microscopy tip-surface geometry. We find that local one-phonon excitations have short lifetimes (10 ps at room temperature) due to incoherent lateral diffusion, while diffusion of local multi-phonon excitations are suppressed due to anharmonic frequency shifts and have much longer lifetimes (10 ns...... in the desorption process. (C) 1999 Elsevier Science B.V. All rights reserved....

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

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Zhenhai [National Key Laboratory for Precision Hot Processing of Metals & School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001 (China); Centre for Precision Manufacturing, Department of Design, Manufacture and Engineering Management, The University of Strathclyde, Glasgow G1 1XJ (United Kingdom); Zeng, Quanren [Centre for Precision Manufacturing, Department of Design, Manufacture and Engineering Management, The University of Strathclyde, Glasgow G1 1XJ (United Kingdom); Yuan, Lin [National Key Laboratory for Precision Hot Processing of Metals & School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Qin, Yi [Centre for Precision Manufacturing, Department of Design, Manufacture and Engineering Management, The University of Strathclyde, Glasgow G1 1XJ (United Kingdom); Chen, Mingjun [School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001 (China); Shan, Debin, E-mail: d.b.shan@gmail.com [National Key Laboratory for Precision Hot Processing of Metals & School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China)

    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.

  10. Atomic-Scale Visualization of Quantum Interference on a Weyl Semimetal Surface by Scanning Tunneling Microscopy.

    Science.gov (United States)

    Zheng, Hao; Xu, Su-Yang; Bian, Guang; Guo, Cheng; Chang, Guoqing; Sanchez, Daniel S; Belopolski, Ilya; Lee, Chi-Cheng; Huang, Shin-Ming; Zhang, Xiao; Sankar, Raman; Alidoust, Nasser; Chang, Tay-Rong; Wu, Fan; Neupert, Titus; Chou, Fangcheng; Jeng, Horng-Tay; Yao, Nan; Bansil, Arun; Jia, Shuang; Lin, Hsin; Hasan, M Zahid

    2016-01-26

    Weyl semimetals may open a new era in condensed matter physics, materials science, and nanotechnology after graphene and topological insulators. We report the first atomic scale view of the surface states of a Weyl semimetal (NbP) using scanning tunneling microscopy/spectroscopy. We observe coherent quantum interference patterns that arise from the scattering of quasiparticles near point defects on the surface. The measurements reveal the surface electronic structure both below and above the chemical potential in both real and reciprocal spaces. Moreover, the interference maps uncover the scattering processes of NbP's exotic surface states. Through comparison between experimental data and theoretical calculations, we further discover that the orbital and/or spin texture of the surface bands may suppress certain scattering channels on NbP. These results provide a comprehensive understanding of electronic properties on Weyl semimetal surfaces.

  11. 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

  12. 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

  13. 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

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

    Science.gov (United States)

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

    2018-01-01

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

  15. 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.

  16. Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces.

    Science.gov (United States)

    Zeitler, Todd R; Greathouse, Jeffery A; Gale, Julian D; Cygan, Randall T

    2014-04-17

    We introduce a nonbonded three-body harmonic potential energy term for Mg-O-H interactions for improved edge surface stability in molecular simulations. The new potential term is compatible with the Clayff force field and is applied here to brucite, a layered magnesium hydroxide mineral. Comparisons of normal mode frequencies from classical and density functional theory calculations are used to verify a suitable spring constant ( k parameter) for the Mg-O-H bending motion. Vibrational analysis of hydroxyl librations at two brucite surfaces indicates that surface Mg-O-H modes are shifted to frequencies lower than the corresponding bulk modes. A comparison of DFT and classical normal modes validates this new potential term. The methodology for parameter development can be applied to other clay mineral components (e.g., Al, Si) to improve the modeling of edge surface stability, resulting in expanded applicability to clay mineral applications.

  17. Electrical and Surface Properties of InAs/InSb Nanowires Cleaned by Atomic Hydrogen.

    Science.gov (United States)

    Webb, James L; Knutsson, Johan; Hjort, Martin; Gorji Ghalamestani, Sepideh; Dick, Kimberly A; Timm, Rainer; Mikkelsen, Anders

    2015-08-12

    We present a study of InAs/InSb heterostructured nanowires by X-ray photoemission spectroscopy (XPS), scanning tunneling microscopy (STM), and in-vacuum electrical measurements. Starting with pristine nanowires covered only by the native oxide formed through exposure to ambient air, we investigate the effect of atomic hydrogen cleaning on the surface chemistry and electrical performance. We find that clean and unreconstructed nanowire surfaces can be obtained simultaneously for both InSb and InAs by heating to 380 ± 20 °C under an H2 pressure 2 × 10(-6) mbar. Through electrical measurement of individual nanowires, we observe an increase in conductivity of 2 orders of magnitude by atomic hydrogen cleaning, which we relate through theoretical simulation to the contact-nanowire junction and nanowire surface Fermi level pinning. Our study demonstrates the significant potential of atomic hydrogen cleaning regarding device fabrication when high quality contacts or complete control of the surface structure is required. As hydrogen cleaning has recently been shown to work for many different types of III-V nanowires, our findings should be applicable far beyond the present materials system.

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

    CERN Document Server

    Bengio, S

    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) sq root 3x sq root 3R30 sup 0 , H sub 2 O/Si(100)2x1 and NH sub 3 /Si(111)7x7.Our results show that Sb which forms a ( sq root 3 sq root 3)R30 sup 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 sub 2 O/Si(100)(2x1) system was esta...

  19. 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.

    2018-03-01

    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 K and 100 K. After dosing the reactants onto 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.

  20. Surface Displacement Measurements, Strain and Vibrational Analysis using Speckle Metrology Techniques.

    Science.gov (United States)

    1980-03-01

    would like to express my sincere appreci- ation to my Thesis Advisor, Dr. Allen E. Fuhs, Distinguished Professor of Aeronautics and Physics’and Chemistry ...technique. LIST OF REFEREN4CES A-i Fahey, J. M., Vibration Analysis and Nondestructive Testing Using Double-exposure Holoqraphic Techniques, MSIM4E Tesis

  1. Preparation of gallium nitride surfaces for atomic layer deposition of aluminum oxide.

    Science.gov (United States)

    Kerr, A J; Chagarov, E; Gu, S; Kaufman-Osborn, T; Madisetti, S; Wu, J; Asbeck, P M; Oktyabrsky, S; Kummel, A C

    2014-09-14

    A combined wet and dry cleaning process for GaN(0001) has been investigated with XPS and DFT-MD modeling to determine the molecular-level mechanisms for cleaning and the subsequent nucleation of gate oxide atomic layer deposition (ALD). In situ XPS studies show that for the wet sulfur treatment on GaN(0001), sulfur desorbs at room temperature in vacuum prior to gate oxide deposition. Angle resolved depth profiling XPS post-ALD deposition shows that the a-Al2O3 gate oxide bonds directly to the GaN substrate leaving both the gallium surface atoms and the oxide interfacial atoms with XPS chemical shifts consistent with bulk-like charge. These results are in agreement with DFT calculations that predict the oxide/GaN(0001) interface will have bulk-like charges and a low density of band gap states. This passivation is consistent with the oxide restoring the surface gallium atoms to tetrahedral bonding by eliminating the gallium empty dangling bonds on bulk terminated GaN(0001).

  2. 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

  3. Atomic resolution on the (111 )B surface of mercury cadmium telluride by scanning tunneling microscopy

    Science.gov (United States)

    Zha, Fang-Xing; Hong, Feng; Pan, Bi-Cai; Wang, Yin; Shao, Jun; Shen, Xue-Chu

    2018-01-01

    The real-space atomic surface structure of mercury cadmium telluride was successfully achieved on the (111 )B surface of H g0.78C d0.22Te by ultrahigh-vacuum scanning tunneling microscopy (STM). The work casts light on the reconstructions of the (111 )B surface unraveling a (2 ×2 ) surface reconstruction induced by adatom adsorption of Cd. The other (2 ×2 ) surface reconstruction is clarified to be induced by the single Te vacancy, which is more stable than the reconstruction of multivacancies in contrast to the prevailing view. The simulated STM images are in good agreement with the experiments. We also observed an in situ morphology transition from the (1 ×1 ) structure to those (2 ×2 ) reconstructions, implying the stability of the reconstructions.

  4. Kinetics of ultraviolet and plasma surface modification of poly(dimethylsiloxane) probed by sum frequency vibrational spectroscopy.

    Science.gov (United States)

    Ye, Hongke; Gu, Zhiyong; Gracias, David H

    2006-02-14

    In numerous applications in microfluidics, cell growth, soft lithography, and molecular imprinting, the surface of poly(dimethylsiloxane) (PDMS) is modified from a hydrophobic methyl-terminated surface to a hydrophilic hydroxyl-terminated surface. In this study, we investigated molecular structural and orientational changes at the PDMS-air interface in response to three commonly used surface modification processes: exposure to long-wavelength ultraviolet light (UV), exposure to short-wavelength UV that generates ozone (UVO), and exposure to oxygen plasma (OP). The surfaces of two PDMS compositions (10:1 and 4:1 of base polymer/curing agent) were probed during modification, using monolayer-sensitive IR + visible sum frequency generation (SFG) vibrational spectroscopy, with two different polarization combinations. During PDMS surface modification, the peak intensities of CH3 side groups and CH2 cross-link groups decreased, while peak intensities of Si-OH groups increased. There was no significant change in the average orientation of the CH3 groups on the PDMS surface during modification. The concentration of CH3 groups on the surface decreased exponentially with time, for all three UV, UVO, and OP modification processes, with first order kinetics and time constants of approximately 160, 66, and 0.3 min, respectively. At steady state, residual CH3 groups were detected at the PDMS surface for UV and UVO treatments; however, there were negligible CH3 groups detected after OP modification.

  5. 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.

  6. Surface sticking probabilities for sputtered atoms of Nb-93 and Rh-103

    Science.gov (United States)

    Weller, M. R.; Tombrello, T. A.

    1979-01-01

    The capture coefficient probabilities for sputtered atoms of Nb-93 and Rh-103 incident on Al2O3 surfaces were measured using the backscattering of MeV heavy ions. In the circumstance where the collecting surface is thickly covered, the sticking probabilities integrated over the energy distribution of sputtered atoms are 0.97 plus or minus 0.01 for Nb-93 and 0.95 plus or minus 0.01 for Rh-103 respectively. In the limit of negligible areal coverage of the collector, the accuracy is less; in this case the sticking probabilities are 0.97 + 0.03 or -0.08 and 0.95 + 0.05 or -0.08.

  7. Second order classical perturbation theory for atom surface scattering: analysis of asymmetry in the angular distribution.

    Science.gov (United States)

    Zhou, Yun; Pollak, Eli; Miret-Artés, Salvador

    2014-01-14

    A second order classical perturbation theory is developed and applied to elastic atom corrugated surface scattering. The resulting theory accounts for experimentally observed asymmetry in the final angular distributions. These include qualitative features, such as reduction of the asymmetry in the intensity of the rainbow peaks with increased incidence energy as well as the asymmetry in the location of the rainbow peaks with respect to the specular scattering angle. The theory is especially applicable to "soft" corrugated potentials. Expressions for the angular distribution are derived for the exponential repulsive and Morse potential models. The theory is implemented numerically to a simplified model of the scattering of an Ar atom from a LiF(100) surface.

  8. Effect of sonic vibration of an ultrasonic toothbrush on the removal of Streptococcus mutans biofilm from enamel surface.

    Science.gov (United States)

    Hashizume, Lina Naomi; Dariva, Alessandra

    2015-12-01

    To evaluate in vitro the effect of sonic vibration of an ultrasonic toothbrush in the removal of Streptococcus mutans (S. mutans) biofilm from human enamel. S. mutans dental biofilm was formed in vitro on human enamel blocks coated by salivary pellicle. The blocks were incubated with a suspension of S. mutans at 37°C for 24 or 72 hours. The blocks were divided to one of three conditions according to the different toothbrush action modes: ultrasound plus sonic vibration (U+SV), ultrasound-only (U) and no ultrasound and no sonic vibration (control). Samples were exposed to each mode for 3 minutes with the toothbrush bristles placed 5 mm away from the enamel block surface. The samples were observed by scanning electron microscopy (SEM) and quantification of S. mutans was performed. U+SV showed lower bacterial counts compared to U and control on the 72 hour-biofilm (P < 0.05). The SEM analysis revealed that U+SV and U disrupted the S. mutans chains in the 24- and 72-hour biofilm.

  9. Ab initio potential energy surface and vibration-rotation energy levels of silicon dicarbide, SiC2.

    Science.gov (United States)

    Koput, Jacek

    2016-10-05

    The accurate ground-state potential energy surface of silicon dicarbide, SiC2 , has been determined from ab initio calculations using the coupled-cluster approach. Results obtained with the conventional and explicitly correlated coupled-cluster methods were compared. The core-electron correlation, higher-order valence-electron correlation, and scalar relativistic effects were taken into account. The potential energy barrier to the linear SiCC configuration was predicted to be 1782 cm(-1) . The vibration-rotation energy levels of the SiC2 , (29) SiC2 , (30) SiC2 , and SiC(13) C isotopologues were calculated using a variational method. The experimental vibration-rotation energy levels of the main isotopologue were reproduced to high accuracy. In particular, the experimental energy levels of the highly anharmonic vibrational ν3 mode of SiC2 were reproduced to within 6.7 cm(-1) , up to as high as the v3  = 16 state. © 2016 Wiley Periodicals, Inc.

  10. 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

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

    International Nuclear Information System (INIS)

    Nolan, Michael

    2012-01-01

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

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

    Science.gov (United States)

    Nolan, Michael

    2012-04-01

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

  13. 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.

  14. Energy spectra and charge states of light atoms scattered by solid surface

    International Nuclear Information System (INIS)

    Parilis, E.S.; Verleger, V.K.

    1980-01-01

    The theories of backscattering and charge state formation of light atoms (H, D, and He) for the energy range 1 keV 0 0 and theta. The dependence of epsilonsub(max) on theta determines the mean effective range for the scattering at the angle theta. The appearance of surface peaks in the energy spectra of neutrals below energy E 0 + , Hsup(*), and H - . (orig.)

  15. Surface passivation of GaAs nanowires by the atomic layer deposition of AlN

    Energy Technology Data Exchange (ETDEWEB)

    Shtrom, I. V., E-mail: igorstrohm@mail.ru; Bouravleuv, A. D. [Russian Academy of Sciences, Ioffe Physical–Technical Institute (Russian Federation); Samsonenko, Yu. B.; Khrebtov, A. I. [Russian Academy of Sciences, St. Petersburg National Research Academic University—Nanotechnology Research and Education Center (Russian Federation); Soshnikov, I. P. [Russian Academy of Sciences, Ioffe Physical–Technical Institute (Russian Federation); Reznik, R. R.; Cirlin, G. E., E-mail: cirlin@beam.ioffe.ru [Russian Academy of Sciences, St. Petersburg National Research Academic University—Nanotechnology Research and Education Center (Russian Federation); Dhaka, V.; Perros, A.; Lipsanen, H. [Aalto University (Finland)

    2016-12-15

    It is shown that the atomic layer deposition of thin AlN layers can be used to passivate the surface states of GaAs nanowires synthesized by molecular-beam epitaxy. Studies of the optical properties of samples by low-temperature photoluminescence measurements shows that the photoluminescence-signal intensity can be increased by a factor of up to five by passivating the nanowires with a 25-Å-thick AlN layer.

  16. Surface Modification of Nanoporous 1,2-Polybutadiene by Atom Transfer Radical Polymerization or Click Chemistry

    DEFF Research Database (Denmark)

    Guo, Fengxiao; Jankova Atanasova, Katja; Schulte, Lars

    2010-01-01

    Surface-initiated atom transfer radical polymerization (ATRP) and click chemistry were used to obtain functional nanoporous polymers based oil nanoporous 1,2-polybutadiene (PB) with gyroid morphology. The ATRP monolith initiator was prepared by immobilizing bromoester initiators onto the pore walls...... ATRP-grafting of hydrophilic polyacrylates and click of MPEG, the originally hydrophobic samples transformed into hydrophilic nanoporous materials. The successful modification was confirmed by infrared spectroscopy, contact angle measurements and measurements of spontaneous water uptake, while...

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

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  18. 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.

  19. 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

  20. 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.

  1. The Effects of Approach Angle and Rake Angle Due to Chatter Vibrations on Surface Roughness in Turning

    OpenAIRE

    NEŞELİ, Süleyman; YALDIZ, Süleyman

    2007-01-01

    In this study, the effect of the chatter vibrations depend on tool geometry on surface roughness in turning has been investigated. Machining process in universal lathe is carried out on AISI 1040 steel in dry cutting condition using various approaching/entering angles (60°, 75°, 90°) and rake angles (-3°,-6°,-9°) at depth of cut of 0.5 mm. During cutting processes, tool nose radius and tool overhang (tool noise of kept point distance) and cutting speed, feed rate and spindle speed as cutting ...

  2. Surface tension effect on the mechanical properties of nanomaterials measured by atomic force microscopy

    Science.gov (United States)

    Cuenot, Stéphane; Frétigny, Christian; Demoustier-Champagne, Sophie; Nysten, Bernard

    2004-04-01

    The effect of reduced size on the elastic properties measured on silver and lead nanowires and on polypyrrole nanotubes with an outer diameter ranging between 30 and 250 nm is presented and discussed. Resonant-contact atomic force microscopy (AFM) is used to measure their apparent elastic modulus. The measured modulus of the nanomaterials with smaller diameters is significantly higher than that of the larger ones. The latter is comparable to the macroscopic modulus of the materials. The increase of the apparent elastic modulus for the smaller diameters is attributed to surface tension effects. The surface tension of the probed material may be experimentally determined from these AFM measurements.

  3. Theoretical Models for Surface Forces and Adhesion and Their Measurement Using Atomic Force Microscopy

    Science.gov (United States)

    Leite, Fabio L.; Bueno, Carolina C.; Da Róz, Alessandra L.; Ziemath, Ervino C.; Oliveira, Osvaldo N.

    2012-01-01

    The increasing importance of studies on soft matter and their impact on new technologies, including those associated with nanotechnology, has brought intermolecular and surface forces to the forefront of physics and materials science, for these are the prevailing forces in micro and nanosystems. With experimental methods such as the atomic force spectroscopy (AFS), it is now possible to measure these forces accurately, in addition to providing information on local material properties such as elasticity, hardness and adhesion. This review provides the theoretical and experimental background of AFS, adhesion forces, intermolecular interactions and surface forces in air, vacuum and in solution. PMID:23202925

  4. Theoretical models for surface forces and adhesion and their measurement using atomic force microscopy.

    Science.gov (United States)

    Leite, Fabio L; Bueno, Carolina C; Da Róz, Alessandra L; Ziemath, Ervino C; Oliveira, Osvaldo N

    2012-10-08

    The increasing importance of studies on soft matter and their impact on new technologies, including those associated with nanotechnology, has brought intermolecular and surface forces to the forefront of physics and materials science, for these are the prevailing forces in micro and nanosystems. With experimental methods such as the atomic force spectroscopy (AFS), it is now possible to measure these forces accurately, in addition to providing information on local material properties such as elasticity, hardness and adhesion. This review provides the theoretical and experimental background of afs, adhesion forces, intermolecular interactions and surface forces in air, vacuum and in solution.

  5. Characterization of surface electrochemical reactions used in electrochemical atomic layer epitaxy and digital etching

    Science.gov (United States)

    Sorenson, Thomas Allen

    Surface analytical techniques have been used to characterize electrochemical reactions to be used in semiconductor processing technologies. Studies have been performed using UHV-EC methodology to determine conditions for the surface limited dissolution of CdTe(100). Electrochemical conditions were identified which resulted in the reduction of the top layer of tellurium atoms, leaving behind a cadmium enriched surface. Attempts to find an electrochemical potential for the oxidative dissolution of the cadmium surface were complicated by the simultaneous oxidation of the compound CdTe. In situ scanning tunneling microscopy has also been used to characterize the formation of tellurium atomic layers formed on Au(111) and Au(100) by underpotential deposition. On Au(100), the following sequence of surface structures was observed prior to bulk electrodeposition: a p(2x2), a (2x✓10), a (2x4), and a (✓2x✓5). The transitions between these structures was observed by STM and mechanisms for the phase transitions are presented. The results are correlated to UHV-EC studies of tellurium UPD on Au(100). On Au(111), the following sequence of structures was observeḑ: a (✓3 x✓3), a (✓7x✓13), and a (3x3). The (✓3x✓3) was shown to exist with a network of domain walls, forming long range triangular and diamond shaped superstructures. Conversion of the (✓3x✓3) to higher coverage structure resulted in roughening of the underlying Au surface and a mechanism is hypothesized to explain this transition. The STM results are also correlated to low energy electron diffraction (LEED) results obtained by UHV-EC studies. The surface structures formed by reductive UPD of the chalcogenide elements and Se on both Au(100) and Au(111) are compared. Both elements initially resulted in structures consisting of isolated atoms separated by distances close to the reported van der Waals diameter. Higher coverage structures resulted in interatomic chalcogenide bonding and the structures

  6. Study of the Internal Flow and Evaporation Characteristic Inside a Water Droplet on a Vertical Vibrating Hydrophobic Surface

    Energy Technology Data Exchange (ETDEWEB)

    Park, Chang-Seok; Lim, Hee-Chang [Pusan Nat’l Univ., Busan (Korea, Republic of)

    2017-01-15

    Thermal Marangoni flow has been observed inside droplets on heated surfaces, finally resulting in a coffee stain effect. This study aims to visualize and control the thermal Marangoni flow by employing periodic vertical vibration. The variations in the contact angle and internal volume of the droplet as it evaporates is observed by using a combination of continuous light and a still camera. With regard to the internal velocity, the particle image velocimetry system is applied to visualize the internal thermal Marangoni flow. In order to estimate the internal temperature gradient and surface tension on the surface of a droplet, the theoretical model based on the conduction and convection theory of heat transfer is applied. Thus, the internal velocity increases with an increase in plate temperature. The flow directions of the Marangoni and gravitational flows are opposite, and hence, it may be possible to control the coffee stain effect.

  7. Measurement of the surface susceptibility and the surface conductivity of atomically thin by spectroscopic ellipsometry

    KAUST Repository

    Jayaswal, Gaurav

    2017-10-01

    We show how to correctly extract from the ellipsometric data the surface susceptibility and the surface conductivity that describe the optical properties of monolayer $\\ m MoS_2$. Theoretically, these parameters stem from modelling a single-layer two-dimensional crystal as a surface current, a truly two-dimensional model. Currently experimental practice is to consider this model equivalent to a homogeneous slab with an effective thickness given by the interlayer spacing of the exfoliating bulk material. We prove that the error in the evaluation of the surface susceptibility of monolayer $\\ m MoS_2$, owing to the use of the slab model, is at least 10% or greater, a significant discrepancy in the determination of the optical properties of this material.

  8. Angular distribution of sputtered atoms from Al-Sn alloy and surface topography

    International Nuclear Information System (INIS)

    Wang Zhenxia; Pan Jisheng; Zhang Jiping; Tao Zhenlan

    1992-01-01

    If an alloy is sputtered the angular distribution of the sputtered atoms can be different for each component. At high ion energies in the range of linear cascade theory, different energy distributions for components of different mass in the solid are predicted. Upon leaving the surface, i.e. overcoming the surface binding energy, these differences should show up in different angular distributions. Differences in the angular distribution are of much practical interest, for example, in thin-film deposition by sputtering and surface analysis by secondary-ion mass spectroscopy and Auger electron spectroscopy. Recently our experimental work has shown that for Fe-W alloy the surface microtopography becomes dominant and determines the shape of the angular distribution of the component. However, with the few experimental results available so far it is too early to draw any general conclusions for the angular distribution of the sputtered constituents. Thus, the aim of this work was to study further the influence of the surface topography on the shape of the angular distribution of sputtered atoms from an Al-Sn alloy. (Author)

  9. 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.

  10. 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.

  11. Charge transfer driven surface segregation of gold atoms in 13-atom Au-Ag nanoalloys and its relevance to their structural, optical and electronic properties

    International Nuclear Information System (INIS)

    Chen Fuyi; Johnston, Roy L.

    2008-01-01

    The structural, optical and electronic properties of 13-atom Ag-Au nanoalloys are determined by a combination of global optimization using semi-empirical potentials and density functional theory calculations. A family of Au surface-segregated structures are found for core-shell Ag n Au 13-n (n = 1, 2, 3, 5, 7, 8, 9, 12) and hollow Ag n Au 13-n (n = 4, 6, 10, 11) clusters, whose stability is enhanced by directional charge transfer. The atomic ordering in core-shell structures is related to the electric dipole moment and odd-numbered surface Au-atom clusters have high moments. Their ferroelectric and ferromagnetic properties provide a potential approach for tailoring their surface plasmonic modes

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-05-29

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

  13. Comparison of kinetic models for atom recombination on high-temperature reusable surface insulation

    Science.gov (United States)

    Willey, Ronald J.

    1993-01-01

    Five kinetic models are compared for their ability to predict recombination coefficients for oxygen and nitrogen atoms over high-temperature reusable surface insulation (HRSI). Four of the models are derived using Rideal-Eley or Langmuir-Hinshelwood catalytic mechanisms to describe the reaction sequence. The fifth model is an empirical expression that offers certain features unattainable through mechanistic description. The results showed that a four-parameter model, with temperature as the only variable, works best with data currently available. The model describes recombination coefficients for oxygen and nitrogen atoms for temperatures from 300 to 1800 K. Kinetic models, with atom concentrations, demonstrate the influence of atom concentration on recombination coefficients. These models can be used for the prediction of heating rates due to catalytic recombination during re-entry or aerobraking maneuvers. The work further demonstrates a requirement for more recombination experiments in the temperature ranges of 300-1000 K, and 1500-1850 K, with deliberate concentration variation to verify model requirements.

  14. Self-diffusion dynamic behavior of atomic clusters on Re(0 0 0 1) surface

    Energy Technology Data Exchange (ETDEWEB)

    Liu Fusheng [Department of Applied Physics, Hunan University, Changsha 410082 (China); Hu Wangyu, E-mail: wangyuhu2001cn@yahoo.com.cn [Department of Applied Physics, Hunan University, Changsha 410082 (China); Deng Huiqiu; Luo Wenhua; Xiao Shifang [Department of Applied Physics, Hunan University, Changsha 410082 (China); Yang Jianyu [Department of Maths and Physics, Hunan Institute of Engineering, Xiangtan 411104 (China)

    2009-08-15

    Using molecular dynamics simulations and a modified analytic embedded atom potential, the self-diffusion dynamics of rhenium atomic clusters up to seven atoms on Re(0 0 0 1) surface have been studied in the temperature ranges from 600 K to 1900 K. The simulation time varies from 20 ns to 200 ns according to the cluster sizes and the temperature. The heptamer and trimer are more stable comparing to other neighboring non-compact clusters. The diffusion coefficients of clusters are derived from the mean square displacement of cluster's mass-center, and diffusion prefactors D{sub 0} and activation energies E{sub a} are derived from the Arrhenius relation. It is found that the Arrhenius relation of the adatom can be divided into two parts at different temperature range. The activation energy of clusters increases with the increasing of the atom number in clusters. The prefactor of the heptamer is 2-3 orders of magnitude higher than a usual prefactor because of a large number of nonequivalent diffusion processes. The trimer and heptamer are the nuclei at different temperature range according to the nucleation theory.

  15. Decoding Nucleation and Growth of Zeolitic Imidazolate Framework Thin Films with Atomic Force Microscopy and Vibrational Spectroscopy.

    Science.gov (United States)

    Öztürk, Zafer; Filez, Matthias; Weckhuysen, Bert M

    2017-08-10

    The synthesis of metal-organic framework (MOF) thin films has garnered significant attention during the past decade. By better understanding the parameters governing the nucleation and growth of such thin films, their properties can be rationally tuned, empowering their application as (reactive) membranes. Here, a combined AFM-vibrational spectroscopy research strategy is employed to detail the chemistries governing the nucleation and growth of zeolitic imidazolate framework (ZIF) thin films, in particular isostructural Co-ZIF-67 and Zn-ZIF-8. First, a single step direct synthesis approach is used to investigate the influence of different synthesis parameters -metal/linker ratio, temperature, and metal type- on the thin film nucleation and growth behaviour. While the metal/linker ratio has a pronounced effect on the thin film nucleation rate, the temperature mainly influences the growth kinetics of nuclei forming the thin film. In addition, the nucleation and growth of ZIF thin films is shown to be highly dependent on the electronegativity of the metal type. Thin-film thickness control can be achieved by using a multistep synthesis strategy, implying repetitive applications of single step deposition under identical synthesis conditions, for which a growth mechanism is proposed. This study provides insight into the influence of synthesis parameters on the ZIF thin film properties, using tools at hand to rationally tune MOF thin film properties. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  16. 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.

  17. Method for controlling a coolant liquid surface of cooling system instruments in an atomic power plant

    International Nuclear Information System (INIS)

    Monta, Kazuo.

    1974-01-01

    Object: To prevent coolant inventory within a cooling system loop in an atomic power plant from being varied depending on loads thereby relieving restriction of varied speed of coolant flow rate to lowering of a liquid surface due to short in coolant. Structure: Instruments such as a superheater, an evaporator, and the like, which constitute a cooling system loop in an atomic power plant, have a plurality of free liquid surface of coolant. Portions whose liquid surface is controlled and portions whose liquid surface is varied are adjusted in cross-sectional area so that the sum total of variation in coolant inventory in an instrument such as a superheater provided with an annulus portion in the center thereof and an inner cylindrical portion and a down-comer in the side thereof comes equal to that of variation in coolant inventory in an instrument such as an evaporator similar to the superheater. which is provided with an overflow pipe in its inner cylindrical portion or down-comer, thereby minimizing variation in coolant inventory of the entire coolant due to loads thus minimizing variation in varied speed of the coolant. (Kamimura, M.)

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

    International Nuclear Information System (INIS)

    Cocoletzi, G.H.; Takeuchi, N.

    2007-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2007-07-01

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

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

    Science.gov (United States)

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

    2018-04-12

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

  1. Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) H(2) + CH(3).

    Science.gov (United States)

    Banks, Simon T; Clary, David C

    2009-01-14

    We consider the general problem of vibrational analysis at nonglobally optimized points on a reduced dimensional reaction surface. We discuss the importance of the use of curvilinear internal coordinates to describe molecular motion and derive a curvilinear projection operator to remove the contribution of nonzero gradients from the Hessian matrix. Our projection scheme is tested in the context of a two-dimensional quantum scattering calculation for the reaction H + CH(4) --> H(2) + CH(3) and its reverse H(2) + CH(3) --> H + CH(4). Using zero-point energies calculated via rectilinear and curvilinear projections we construct two two-dimensional, adiabatically corrected, ab initio reaction surfaces for this system. It is shown that the use of curvilinear coordinates removes unphysical imaginary frequencies observed with rectilinear projection and leads to significantly improved thermal rate constants for both the forward and reverse reactions.

  2. 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...

  3. Structural, atomic Hirschfeld surface, magnetic and magnetocaloric properties of SmNi{sub 5} compound

    Energy Technology Data Exchange (ETDEWEB)

    Nouri, K., E-mail: nouri@icmpe.cnrs.fr [C.M.T.R, I.C.M.P.E, CNRS, Université Paris Est Créteil, UMR 7182, 2-8 rue Henri Dunant, F-94320 Thiais (France); Laboratoire des Sciences des Matériaux et de l' Environnement, Faculté des Sciences de Sfax- Université de Sfax, BP 1171, Sfax, 3018 (Tunisia); Jemmali, M. [Laboratoire des Sciences des Matériaux et de l' Environnement, Faculté des Sciences de Sfax- Université de Sfax, BP 1171, Sfax, 3018 (Tunisia); Chemistry Departement, College of Science and Arts at Ar-Rass, Qassim University, P.O. Box53 (Saudi Arabia); Walha, S. [Laboratoire des Sciences des Matériaux et de l' Environnement, Faculté des Sciences de Sfax- Université de Sfax, BP 1171, Sfax, 3018 (Tunisia); Zehani, K. [C.M.T.R, I.C.M.P.E, CNRS, Université Paris Est Créteil, UMR 7182, 2-8 rue Henri Dunant, F-94320 Thiais (France); Ben Salah, A. [Laboratoire des Sciences des Matériaux et de l' Environnement, Faculté des Sciences de Sfax- Université de Sfax, BP 1171, Sfax, 3018 (Tunisia); Bessais, L. [C.M.T.R, I.C.M.P.E, CNRS, Université Paris Est Créteil, UMR 7182, 2-8 rue Henri Dunant, F-94320 Thiais (France)

    2016-07-05

    The SmNi{sub 5} intermetallic compound has been investigated by arc-melting. Powder X-ray diffraction analysis and Rietveld refinement revealed that the sample crystallized in the hexagonal CaCu{sub 5}-type structure P6/mmm space group with the following lattice parameters: a = 4.9203 (1) Å, c = 3.9662 (1) Å. These lattice parameters for the compound are in good agreement with previous theoretical result and experimental data. The EDX analysis has been performed to confirm the composition of this compound. The chemical bonding in SmNi{sub 5} was analyzed using atomic Hirshfeld surfaces, and this analysis supports the presence of the structural elements and the coordination of Sm (1a), Ni (2c) and Ni (3 g). This study indicates the different types of interatomic interactions between the Sm and Ni atoms and the weak interactions between Sm–Sm atoms were also observed along the c axis. The magnetic properties and magnetocaloric effect (MCE) have been established by the magnetization and isothermal magnetization of different temperature measurements. The magnetization curve as a function of temperature shows a magnetic transition from ferromagnetic to paramagnetic state at the Curie temperature T{sub C} = 29 K. We have studied the MCE phenomena in the vicinity of magnetic phase transitions in terms of magnetic entropy change. The temperature dependence of the magnetization, the magnetic entropy changeΔS{sub M}, as well as the relative cooling power around the second-order magnetic transition and the Arrott plots for the alloys are reported. - Highlights: • The SmNi{sub 5} intermetallic compound has been investigated by arc-melting. • The chemical bonding in SmNi{sub 5} was analyzed using atomic Hirshfeld surfaces. • The second order magnetocaloric material SmNi{sub 5} is investigated.

  4. Influence of surface relaxation of strained layers on atomic resolution ADF imaging.

    Science.gov (United States)

    Beyer, Andreas; Duschek, Lennart; Belz, Jürgen; Oelerich, Jan Oliver; Jandieri, Kakhaber; Volz, Kerstin

    2017-10-01

    Surface relaxation of thin transmission electron microscopy (TEM) specimens of strained layers results in a severe bending of lattice planes. This bending significantly displaces atoms from their ideal channeling positions which has a strong impact on the measured annular dark field (ADF) intensity. With the example of GaAs quantum wells (QW) embedded in a GaP barrier, we model the resulting displacements by elastic theory using the finite element (FE) formalism. Relaxed and unrelaxed super cells served as input for state of the art frozen phonon simulation of atomic resolution ADF images. We systematically investigate the dependencies on the sample´s geometric parameters, i.e. QW width and TEM sample thickness, by evaluating the simulated intensities at the atomic column´s positions as well as at the background positions in between. Depending on the geometry the ADF intensity can be affected in a range several nm from the actual interface. Moreover, we investigate the influence of the surface relaxation on the angular distribution of the scattered intensity. At high scattering angles we observe an intensity reduction at the interface as well as in the GaP barrier due to de-channeling. The amount of intensity reduction at an atomic column is directly proportional to its mean square displacement. On the contrary we find a clearly increased intensity at low angles caused by additional diffuse scattering. We discuss the implications for quantitative evaluations as well as strategies to compensate for the reduced intensities. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Surface and buried interfacial structures of epoxy resins used as underfills studied by sum frequency generation vibrational spectroscopy.

    Science.gov (United States)

    Vázquez, Anne V; Holden, Brad; Kristalyn, Cornelius; Fuller, Mike; Wilkerson, Brett; Chen, Zhan

    2011-05-01

    Flip chip technology has greatly improved the performance of semiconductor devices, but relies heavily on the performance of epoxy underfill adhesives. Because epoxy underfills are cured in situ in flip chip semiconductor devices, understanding their surface and interfacial structures is critical for understanding their adhesion to various substrates. Here, sum frequency generation (SFG) vibrational spectroscopy was used to study surface and buried interfacial structures of two model epoxy resins used as underfills in flip chip devices, bisphenol A digylcidyl ether (BADGE) and 1,4-butanediol diglycidyl ether (BDDGE). The surface structures of these epoxies were compared before and after cure, and the orientations of their surface functional groups were deduced to understand how surface structural changes during cure may affect adhesion properties. Further, the effect of moisture exposure, a known cause of adhesion failure, on surface structures was studied. It was found that the BADGE surface significantly restructured upon moisture exposure while the BDDGE surface did not, showing that BADGE adhesives may be more prone to moisture-induced delamination. Lastly, although surface structure can give some insight into adhesion, buried interfacial structures more directly correspond to adhesion properties of polymers. SFG was used to study buried interfaces between deuterated polystyrene (d-PS) and the epoxies before and after moisture exposure. It was shown that moisture exposure acted to disorder the buried interfaces, most likely due to swelling. These results correlated with lap shear adhesion testing showing a decrease in adhesion strength after moisture exposure. The presented work showed that surface and interfacial structures can be correlated to adhesive strength and may be helpful in understanding and designing optimized epoxy underfill adhesives.

  6. Atomic force microscopy studies of bioprocess engineering surfaces - imaging, interactions and mechanical properties mediating bacterial adhesion.

    Science.gov (United States)

    James, Sean A; Hilal, Nidal; Wright, Chris J

    2017-07-01

    The detrimental effect of bacterial biofilms on process engineering surfaces is well documented. Thus, interest in the early stages of bacterial biofilm formation; in particular bacterial adhesion and the production of anti-fouling coatings has grown exponentially as a field. During this time, Atomic force microscopy (AFM) has emerged as a critical tool for the evaluation of bacterial adhesion. Due to its versatility AFM offers not only insight into the topographical landscape and mechanical properties of the engineering surfaces, but elucidates, through direct quantification the topographical and biomechnical properties of the foulants The aim of this review is to collate the current research on bacterial adhesion, both theoretical and practical, and outline how AFM as a technique is uniquely equipped to provide further insight into the nanoscale world at the bioprocess engineering surface. Copyright © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

    DEFF Research Database (Denmark)

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

    2010-01-01

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

  8. The atomic surface structure of SrTiO3 (001) studied with synchrotron X-rays

    NARCIS (Netherlands)

    Vonk, V.; Konings, S.; van Hummel, G.J.; Harkema, Sybolt; Graafsma, H

    2005-01-01

    The atomic surface structure of single terminated SrTiO3(0 0 1) (1 × 1) is investigated employing surface X-ray diffraction. In order to obtain these surfaces a special treatment is needed consisting of chemical etching and annealing. Since this is done in an aqueous and subsequently oxygen

  9. Prediction of protein retention times in hydrophobic interaction chromatography by robust statistical characterization of their atomic-level surface properties.

    NARCIS (Netherlands)

    Hanke, A.T.; Klijn, M.E.; Verhaert, P.D.; Wielen, van der L.; Ottens, M.; Eppink, M.H.M.; Sandt, van de E.J.A.X.

    2016-01-01

    The correlation between the dimensionless retention times (DRT) of proteins in hydrophobic interaction chromatography (HIC) and their surface properties were investigated. A ternary atomic-level hydrophobicity scale was used to calculate the distribution of local average hydrophobicity across the

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-03-15

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

  11. 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.

  12. 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.

  13. Characterizing the surface charge of clay minerals with Atomic Force Microscope (AFM

    Directory of Open Access Journals (Sweden)

    Yuan Guo

    2017-05-01

    Full Text Available The engineering properties of clayey soils, including fluid permeability, erosion resistance and cohesive strength, are quite different from those of non-cohesive soils. This is mainly due to their small platy particle shape and the surrounding diffuse double layer structure. By using the Atomic Force Microscopy (AFM, the surface topography and the interaction force between the silicon dioxide tip and the kaolinite/montmorillonite clay minerals have been measured in the 1.0 mM NaCl solution at neutral pH. From this, the surface potential of the clay minerals is determined by mathematical regression analyses using the DLVO model. The length/thickness ratio of kaolinite and montmorillonite particles measured ranges from 8.0 to 15.0. The surface potential and surface charge density vary with particles. The average surface potential of montmorillonite is −62.8 ± 10.6 mV, and the average surface potential of kaolinite is −40.9 ± 15.5 mV. The measured results help to understand the clay sediment interaction, and will be used to develop interparticle force model to simulate sediment transport during erosion process.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-12-30

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

  15. Vibration and buckling characteristics of functionally graded nanoplates subjected to thermal loading based on surface elasticity theory

    Science.gov (United States)

    Ansari, R.; Ashrafi, M. A.; Pourashraf, T.; Sahmani, S.

    2015-04-01

    The buckling and vibration responses of nanoplates made of functionally graded materials (FGMs) subjected to thermal loading are studied in prebuckling domain with considering the effect of surface stress. To accomplish this purpose, Gurtin-Murdoch elasticity theory is incorporated into the classical plate theory to develop a non-classical plate model including the surface effects. The material properties of FGM nanoplate are considered to be graded in the thickness direction on the basis of the power law function. Hamilton's principle is utilized to derive size-dependent governing differential equations of motion and associated boundary conditions. Selected numerical results are presented to indicate the importance of surface stress effect. It is revealed that in the presence of surface stress effect, the influence of material property gradient index on the critical thermal buckling load is more prominent for FGM nanoplates with lower length-to-thickness ratios. Also, by increasing the natural frequency of FGM nanoplate, the role of surface stress effect in the value of critical thermal buckling load is more prominent.

  16. Surface topography characterization using an atomic force microscope mounted on a coordinate measuring machine

    DEFF Research Database (Denmark)

    De Chiffre, Leonardo; Hansen, H.N; Kofod, N

    1999-01-01

    The paper describes the construction, testing and use of an integrated system for topographic characterization of fine surfaces on parts having relatively big dimensions. An atomic force microscope (AFM) was mounted on a manual three-coordinate measuring machine (CMM) achieving free positioning...... of the AFM probe in space. This means that the limited measuring range of the AFM (40 mu m x 40 mu m x 2.7 um) can be extended by positioning the AFM probe using the movements of the CMM axes (400 mm x 100 mm x 75 mm). Evaluation of the background noise by determining the Sa value of an optical fiat gave...

  17. Electron collisions with atoms, ions, molecules, and surfaces: Fundamental science empowering advances in technology

    Science.gov (United States)

    Bartschat, Klaus; Kushner, Mark J.

    2016-06-01

    Electron collisions with atoms, ions, molecules, and surfaces are critically important to the understanding and modeling of low-temperature plasmas (LTPs), and so in the development of technologies based on LTPs. Recent progress in obtaining experimental benchmark data and the development of highly sophisticated computational methods is highlighted. With the cesium-based diode-pumped alkali laser and remote plasma etching of Si3N4 as examples, we demonstrate how accurate and comprehensive datasets for electron collisions enable complex modeling of plasma-using technologies that empower our high-technology-based society.

  18. Surface-Initiated Atom Transfer Radical Polymerization from Electrospun Mats: An Alternative to Nafion

    DEFF Research Database (Denmark)

    Javakhishvili, Irakli; Dimitrov, Ivaylo; Tynelius, Oskar

    2017-01-01

    Proton exchange membranes for fuel cell applications are synthesized by surface-initiated(SI) atom transfer radical polymerization (ATRP). Poly(vinylidene fluoride-co-chlorotrifluoroethylene)is electrospun into 50 μm thick mat, which is then employed as multifunctionalinitiator for copper......-mediated SI ATRP of 4-styrene sulfonic acid sodium salt. Fine-tuning ofthe ATRP conditions allows adjustment of the membrane’sion exchange capacity by varying the loading of the graftedionomer. Structure and composition of the membranes areinvestigated by spectroscopic means and thermogravimetricanalysis...

  19. Phase transition behaviors of the supported DPPC bilayer investigated by sum frequency generation (SFG) vibrational spectroscopy and atomic force microscopy (AFM).

    Science.gov (United States)

    Wu, Heng-Liang; Tong, Yujin; Peng, Qiling; Li, Na; Ye, Shen

    2016-01-21

    The phase transition behaviors of a supported bilayer of dipalmitoylphosphatidyl-choline (DPPC) have been systematically evaluated by in situ sum frequency generation (SFG) vibrational spectroscopy and atomic force microscopy (AFM). By using an asymmetric bilayer composed of per-deuterated and per-protonated monolayers, i.e., DPPC-d75/DPPC and a symmetric bilayer of DPPC/DPPC, we were able to probe the molecular structural changes during the phase transition process of the lipid bilayer by SFG spectroscopy. It was found that the DPPC bilayer is sequentially melted from the top (adjacent to the solution) to bottom leaflet (adjacent to the substrate) over a wide temperature range. The conformational ordering of the supported bilayer does not decrease (even slightly increases) during the phase transition process. The conformational defects in the bilayer can be removed after the complete melting process. The phase transition enthalpy for the bottom leaflet was found to be approximately three times greater than that for the top leaflet, indicating a strong interaction of the lipids with the substrate. The present SFG and AFM observations revealed similar temperature dependent profiles. Based on these results, the temperature-induced structural changes in the supported lipid bilayer during its phase transition process are discussed in comparison with previous studies.

  20. The over-step coalescence of carbon atoms on copper surface in the CVD growth of graphene: density functional calculations

    Directory of Open Access Journals (Sweden)

    Yingfeng Li

    2013-05-01

    Full Text Available The ways in which carbon atoms coalesce over the steps on copper (111 surface are ascertained by density functional theory (DFT calculations in the context of chemical vapor deposition (CVD growth of graphene. Two strategies, (1 by putting carbon atoms on and under the steps separately and (2 by importing additional carbon atoms between the ones separated by the steps, have been attempted to investigate if an over-step coalescence of carbon atoms could take place. Based on analyses about the optimized configurations and adsorption energies of carbon atoms nearby the steps, as well as the energy evolution curve of the system throughout the geometry optimizations process, we determined the main way in which graphene grows over the steps continuously: the carbon atoms, adsorbed additionally on the locations between the already existing ones which are separated by the steps, link them (these carbon atoms separated by the steps together. The direct over-step coalescence of the carbon atoms separated by the steps is very difficult, although the energy barrier preventing their coalescence can be weakened by importing carbon atoms on and under the steps gradually. Our results imply potential applications in directing the fabrication of graphene with particular structure by controlling the surface topography of copper substrate.

  1. Simultaneous Measurements of the Vehicle, Track, and Soil Vibrations at a Surface, Bridge, and Tunnel Railway Line

    Directory of Open Access Journals (Sweden)

    Lutz Auersch

    2017-01-01

    Full Text Available A complex measuring campaign has been performed including the simultaneous measurement of vehicle, track, and soil vibrations during train runs at 16, 25, 40, 63, 80, 100, 125, 140, and 160 km/h and impulse measurements of the passenger car, three track sections, and the soil. A ballast track on the soil surface and on a concrete bridge has been investigated as well as a slab track in a tunnel. The evaluation and comparison of all these data show a generally good agreement for all components if the strong low- and high-frequency cut-off characteristics of the layered and damped soil are incorporated. There is a strong causal correlation between the vehicle and the soil by the dynamic excitation forces and a weak relation between the track and the soil by the axle-sequence spectrum of the train. However, the similarity between the axle-impulse spectrum observed at the track and the spectra of the ground vibration leads to the special excitation component of “scattered axle impulses” which is predominant at the far field points of the soil.

  2. 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.

  3. Conditions for Stable Chip Breaking and Provision of Machined Surface Quality While Turning with Asymmetric Tool Vibrations

    OpenAIRE

    Шелег, В. К.; Молочко, В. И.; Данильчик, С. С.

    2015-01-01

    The paper considers a process of turning structural steel with asymmetric tool vibrations directed along feeding. Asymmetric vibrations characterized by asymmetry coefficient of vibration cycle, their frequency and amplitude are additionally transferred to the tool in the turning process with the purpose to crush chips. Conditions of stable chip breaking and obtaining optimum dimensions of chip elements have been determined in the paper. In order to reduce a negative impact of the vibration a...

  4. Modeling of Transmittance Degradation Caused by Optical Surface Contamination by Atomic Oxygen Reaction with Adsorbed Silicones

    Science.gov (United States)

    Snyder, Aaron; Banks, Bruce; Miller, Sharon; Stueber, Thomas; Sechkar, Edward

    2001-01-01

    A numerical procedure is presented to calculate transmittance degradation caused by contaminant films on spacecraft surfaces produced through the interaction of orbital atomic oxygen (AO) with volatile silicones and hydrocarbons from spacecraft components. In the model, contaminant accretion is dependent on the adsorption of species, depletion reactions due to gas-surface collisions, desorption, and surface reactions between AO and silicone producing SiO(x), (where x is near 2). A detailed description of the procedure used to calculate the constituents of the contaminant layer is presented, including the equations that govern the evolution of fractional coverage by specie type. As an illustrative example of film growth, calculation results using a prototype code that calculates the evolution of surface coverage by specie type is presented and discussed. An example of the transmittance degradation caused by surface interaction of AO with deposited contaminant is presented for the case of exponentially decaying contaminant flux. These examples are performed using hypothetical values for the process parameters.

  5. 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.

  6. Silicon surface passivation using thin HfO2 films by atomic layer deposition

    International Nuclear Information System (INIS)

    Gope, Jhuma; Vandana; Batra, Neha; Panigrahi, Jagannath; Singh, Rajbir; Maurya, K.K.; Srivastava, Ritu; Singh, P.K.

    2015-01-01

    Graphical abstract: - Highlights: • HfO 2 films using thermal ALD are studied for silicon surface passivation. • As-deposited thin film (∼8 nm) shows better passivation with surface recombination velocity (SRV) <100 cm/s. • Annealing improves passivation quality with SRV ∼20 cm/s for ∼8 nm film. - Abstract: Hafnium oxide (HfO 2 ) is a potential material for equivalent oxide thickness (EOT) scaling in microelectronics; however, its surface passivation properties particularly on silicon are not well explored. This paper reports investigation on passivation properties of thermally deposited thin HfO 2 films by atomic layer deposition system (ALD) on silicon surface. As-deposited pristine film (∼8 nm) shows better passivation with <100 cm/s surface recombination velocity (SRV) vis-à-vis thicker films. Further improvement in passivation quality is achieved with annealing at 400 °C for 10 min where the SRV reduces to ∼20 cm/s. Conductance measurements show that the interface defect density (D it ) increases with film thickness whereas its value decreases after annealing. XRR data corroborate with the observations made by FTIR and SRV data.

  7. Atomic-Level Simulation Study of n-Hexane Pyrolysis on Silicon Carbide Surfaces.

    Science.gov (United States)

    Sajib, Md Symon Jahan; Samieegohar, Mohammadreza; Wei, Tao; Shing, Katherine

    2017-10-24

    Ethylene production plays a key role in the petrochemical industry. The severe operation conditions of ethylene thermal cracking, such as high-temperature and coke-formation, pose challenges for the development of new corrosion-resistant and coking-resistant materials for ethylene reactor radiant coils tubes (RCTs). We investigated the performance of ceramic materials such as silicon carbide (SiC) in severe pyrolysis conditions by using reactive force field molecular dynamics (ReaxFF MD) simulation method. Our results indicate that β-SiC surface remains fully stable at 1500 K, whereas increased temperature results in melted interface. At 2500 K, fully grown cross-linked-graphene-like polycyclic aromatic hydrocarbon coking structure on SiC surfaces was observed. Such coking was particularly severe in the carbon-side of the surface slab. The coking structures were mainly derived from surface atoms at the initial 3.0 ns, as a result of the loss of interfacial hydroxyl layer and further hydrothermal corrosion. The SiC substrate surface enhances the ethylene cracking rate and also leads to different intermediate-state compounds. Our fundamental research will have significant and broad impact on both petrochemical industry and academic research in materials science, petrochemistry, and combustion chemistry.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2011-09-07

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

  9. Micro and nanostructural characterization of surfaces and interfaces of Portland cement mortars using atomic force microscopy

    International Nuclear Information System (INIS)

    Barreto, M.F.O.; Brandao, P.R.G.

    2014-01-01

    The characterization of Portland cement mortars is very important in the study the interfaces and surfaces that make up the system grout/ceramic block. In this sense, scanning electron microscopy and energy-dispersive (X-ray) spectrometer are important tools in investigating the morphology and chemical aspects. However, more detailed topographic information can be necessary in the characterization process. In this work, the aim was to characterize topographically surfaces and interfaces of mortars applied onto ceramic blocks. This has been accomplished by using the atomic force microscope (AFM) - MFP-3D-SA Asylum Research. To date, the results obtained from this research show that the characterization of cementitious materials with the help of AFM has an important contribution in the investigation and differentiation of hydrated calcium silicates (CSH), calcium hydroxide (Ca(OH)2, ettringite and calcium carbonate by providing morphological and micro topographical data, which are extremely important and reliable for the understanding of cementitious materials. (author)

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

    Science.gov (United States)

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

    2018-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1997-04-01

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

  12. 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.

  13. Vibrations of a molecule in an external force field.

    Science.gov (United States)

    Okabayashi, Norio; Peronio, Angelo; Paulsson, Magnus; Arai, Toyoko; Giessibl, Franz J

    2018-05-01

    The oscillation frequencies of a molecule on a surface are determined by the mass distribution in the molecule and the restoring forces that occur when the molecule bends. The restoring force originates from the atomic-scale interaction within the molecule and with the surface, which plays an essential role in the dynamics and reactivity of the molecule. In 1998, a combination of scanning tunneling microscopy with inelastic tunneling spectroscopy revealed the vibrational frequencies of single molecules adsorbed on a surface. However, the probe tip itself exerts forces on the molecule, changing its oscillation frequencies. Here, we combine atomic force microscopy with inelastic tunneling spectroscopy and measure the influence of the forces exerted by the tip on the lateral vibrational modes of a carbon monoxide molecule on a copper surface. Comparing the experimental data to a mechanical model of the vibrating molecule shows that the bonds within the molecule and with the surface are weakened by the proximity of the tip. This combination of techniques can be applied to analyze complex molecular vibrations and the mechanics of forming and loosening chemical bonds, as well as to study the mechanics of bond breaking in chemical reactions and atomic manipulation.

  14. Renner-Teller effect in linear tetra-atomic molecules. I. Variational method including couplings between all degrees of freedom on six-dimensional potential energy surfaces

    Science.gov (United States)

    Jutier, L.; Léonard, C.; Gatti, F.

    2009-04-01

    For electronically degenerate states of linear tetra-atomic molecules, a new method is developed for the variational treatment of the Renner-Teller and spin-orbit couplings. The approach takes into account all rotational and vibrational degrees of freedom, the dominant couplings between the corresponding angular momenta as well as the couplings with the electronic and electron spin angular momenta. The complete rovibrational kinetic energy operator is expressed in Jacobi coordinates, where the rovibrational angular momenta ĴN have been replaced by L̂ez-Ŝ and the spin-orbit coupling has been described by the perturbative term ASO×L̂ezṡŜz. Attention has been paid on the electronic wave functions, which require additional phase for linear tetra-atomic molecules. Our implemented rovibrational basis functions and the integration of the different parts of the total Hamiltonian operator are described. This new variational approach is tested on the electronic ground state X Π2u of HCCH+ for which new six-dimensional potential energy surfaces have been computed using the internally contracted multireference configuration interaction method and the cc-pV5Z basis set. The calculated rovibronic energies and their comparisons with previous theoretical and experimental works are presented in the next paper.

  15. 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

  16. Crossed beam reactive scattering of oxygen atoms and surface scattering studies of gaseous condensation

    International Nuclear Information System (INIS)

    Sibener, S.J.

    1979-09-01

    A high pressure, radio frequency discharge nozzle beam source was developed for the production of very intense (greater than or equal to 10 18 atoms sr -1 sec -1 ) supersonic beams of oxygen atoms. This source is capable of producing seeded beams of ground state O( 3 P/sub J/) atoms when dilute oxygen-argon mixtures are used, with molecular dissociation levels exceeding 80% being realized for operation at pressures up to 350 torr. When dilute oxygen-helium mixtures are employed both ground state O( 3 P/sub J/) and excited state O( 1 D 2 ) atoms are present in the terminal beam, with molecular dissociation levels typically exceeding 60% being achieved for operation at pressures up to 200 torr. Atomic oxygen mean translational energies from 0.14 to 0.50 eV were obtained using the seeded beams technique, with Mach numbers as high as 10 (FWHM Δ v/v approx. = 20%) being realized. The IC1, CF 3 I, C 6 H 6 , and C 6 D 6 reactions are discussed in detail. The IC1 and CF 3 I studies have enabled us to determine an improved value for the bond energy of the IO radical: D/sub o/(IO) = 55 +- 2 kcal/mole. The IO product angular and velocity distributions have been used to generate center-of-mass flux contour maps, which indicate that these two reactions proceed via relatively long-lived collision complexes whose mean lifetimes are slightly shorter than their respective rotational periods. The O( 3 P/sub J/) + C 6 H 6 and C 6 D 6 reactions were studied in order to elucidate the reaction mechanism, and, in particular, to identify the primary reaction products produced in these reactions. Finally, a series of beam-surface scattering experiments are described which examined the internal and translational energy dependence of molecular condensation probabilities for collisions involving either CC1 4 or SF 6 and their respective condensed phases. 117 references

  17. Rational Design of Hyperbranched Nanowire Systems for Tunable Superomniphobic Surfaces Enabled by Atomic Layer Deposition

    Energy Technology Data Exchange (ETDEWEB)

    Bielinski, Ashley R.; Boban, Mathew; He, Yang; Kazyak, Eric; Lee, Duck H.; Wang, Chongmin; Tuteja, Anish; Dasgupta, Neil P.

    2017-01-24

    A method for tunable control of geometry in hyperbranched ZnO nanowire (NW) systems is reported, which enables the rational design and fabrication of superomniphobic surfaces. Branched NWs with tunable density and orientation were grown via a sequential hydrothermal process, in which atomic layer deposition (ALD) was used for NW seeding, disruption of epitaxy, and selective blocking of NW nucleation. This approach allows for the rational design and optimization of three-level hierarchical structures, in which the geometric parameters of each level of hierarchy can be individually controlled. We demonstrate the coupled relationships between geometry and contact angle for a variety of liquids, which is supported by mathematical models of structural superomniphobicity. The highest performing superomniphobic surface was designed with three levels of hierarchy and achieved the following advancing/receding contact angles, water: 172°/170°, hexadecane: 166°/156°, octane: 162°/145°, and heptane: 160°/130°. Low surface tension liquids were shown to bounce off the surface from a height of 7 cm without breaking through and wetting. This approach demonstrates the power of ALD as an enabling technique for hierarchical materials by design, spanning the macro, micro, and nano length scales.

  18. Excellent c-Si surface passivation by low-temperature atomic layer deposited titanium oxide

    International Nuclear Information System (INIS)

    Liao, Baochen; Hoex, Bram; Aberle, Armin G.; Bhatia, Charanjit S.; Chi, Dongzhi

    2014-01-01

    In this work, we demonstrate that thermal atomic layer deposited (ALD) titanium oxide (TiO x ) films are able to provide a—up to now unprecedented—level of surface passivation on undiffused low-resistivity crystalline silicon (c-Si). The surface passivation provided by the ALD TiO x films is activated by a post-deposition anneal and subsequent light soaking treatment. Ultralow effective surface recombination velocities down to 2.8 cm/s and 8.3 cm/s, respectively, are achieved on n-type and p-type float-zone c-Si wafers. Detailed analysis confirms that the TiO x films are nearly stoichiometric, have no significant level of contaminants, and are of amorphous nature. The passivation is found to be stable after storage in the dark for eight months. These results demonstrate that TiO x films are also capable of providing excellent passivation of undiffused c-Si surfaces on a comparable level to thermal silicon oxide, silicon nitride, and aluminum oxide. In addition, it is well known that TiO x has an optimal refractive index of 2.4 in the visible range for glass encapsulated solar cells, as well as a low extinction coefficient. Thus, the results presented in this work could facilitate the re-emergence of TiO x in the field of high-efficiency silicon wafer solar cells.

  19. Topographical characterization of Ar-bombarded Si(1 1 1) surfaces by atomic force microscopy

    CERN Document Server

    Niebieskikwiat, D G; Pregliasco, G R; Gayone, J E; Grizzi, O; Sanchez, E A

    2002-01-01

    We used atomic force microscopy to study the topographical changes induced on Si(1 1 1) surfaces by 10-22 keV Ar sup + bombardment. The irradiation was carried on normal to the surface with doses in the 1-60x10 sup 1 sup 6 ions/cm sup 2 range. We observed a first generation of blisters at a critical dose around 3x10 sup 1 sup 6 ions/cm sup 2 , which flakes off at 19x10 sup 1 sup 6 ions/cm sup 2 , and a second generation of smaller blisters between 35 and 45x10 sup 1 sup 6 ions/cm sup 2. Measurements of the mean surface height show that at low irradiation doses the surface inflates because of voids produced by Ar sup + implantation. For doses greater than 20x10 sup 1 sup 6 Ar sup + /cm sup 2 the height decreases linearly because of sputtering, with a slope corresponding to a sputtering yield of 1.4. Finally, we present electron spectra produced during grazing proton bombardment of samples whose topography has been modified by Ar irradiation.

  20. Excellent c-Si surface passivation by low-temperature atomic layer deposited titanium oxide

    Science.gov (United States)

    Liao, Baochen; Hoex, Bram; Aberle, Armin G.; Chi, Dongzhi; Bhatia, Charanjit S.

    2014-06-01

    In this work, we demonstrate that thermal atomic layer deposited (ALD) titanium oxide (TiOx) films are able to provide a—up to now unprecedented—level of surface passivation on undiffused low-resistivity crystalline silicon (c-Si). The surface passivation provided by the ALD TiOx films is activated by a post-deposition anneal and subsequent light soaking treatment. Ultralow effective surface recombination velocities down to 2.8 cm/s and 8.3 cm/s, respectively, are achieved on n-type and p-type float-zone c-Si wafers. Detailed analysis confirms that the TiOx films are nearly stoichiometric, have no significant level of contaminants, and are of amorphous nature. The passivation is found to be stable after storage in the dark for eight months. These results demonstrate that TiOx films are also capable of providing excellent passivation of undiffused c-Si surfaces on a comparable level to thermal silicon oxide, silicon nitride, and aluminum oxide. In addition, it is well known that TiOx has an optimal refractive index of 2.4 in the visible range for glass encapsulated solar cells, as well as a low extinction coefficient. Thus, the results presented in this work could facilitate the re-emergence of TiOx in the field of high-efficiency silicon wafer solar cells.

  1. Electrode surface engineering by atomic layer deposition: A promising pathway toward better energy storage

    KAUST Repository

    Ahmed, Bilal

    2016-04-29

    Research on electrochemical energy storage devices including Li ion batteries (LIBs), Na ion batteries (NIBs) and supercapacitors (SCs) has accelerated in recent years, in part because developments in nanomaterials are making it possible to achieve high capacities and energy and power densities. These developments can extend battery life in portable devices, and open new markets such as electric vehicles and large-scale grid energy storage. It is well known that surface reactions largely determine the performance and stability of electrochemical energy storage devices. Despite showing impressive capacities and high energy and power densities, many of the new nanostructured electrode materials suffer from limited lifetime due to severe electrode interaction with electrolytes or due to large volume changes. Hence control of the surface of the electrode material is essential for both increasing capacity and improving cyclic stability of the energy storage devices.Atomic layer deposition (ALD) which has become a pervasive synthesis method in the microelectronics industry, has recently emerged as a promising process for electrochemical energy storage. ALD boasts excellent conformality, atomic scale thickness control, and uniformity over large areas. Since ALD is based on self-limiting surface reactions, complex shapes and nanostructures can be coated with excellent uniformity, and most processes can be done below 200. °C. In this article, we review recent studies on the use of ALD coatings to improve the performance of electrochemical energy storage devices, with particular emphasis on the studies that have provided mechanistic insight into the role of ALD in improving device performance. © 2016 Elsevier Ltd.

  2. Probing the surface charge on the basal planes of Kaolinite particles with high resolution Atomic Force Microscopy

    NARCIS (Netherlands)

    Kumar, Naveen; Andersson, M.P.; van den Ende, Henricus T.M.; Mugele, Friedrich Gunther; Sîretanu, Igor

    2017-01-01

    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 CaCl2 concentration. Using DLVO theory with charge regulation, we determine from the measured force–distance curves the surface

  3. 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...

  4. Probing anisotropic surface properties and interaction forces of chrysotile rods by atomic force microscopy and rheology.

    Science.gov (United States)

    Yang, Dingzheng; Xie, Lei; Bobicki, Erin; Xu, Zhenghe; Liu, Qingxia; Zeng, Hongbo

    2014-09-16

    Understanding the surface properties and interactions of nonspherical particles is of both fundamental and practical importance in the rheology of complex fluids in various engineering applications. In this work, natural chrysotile, a phyllosilicate composed of 1:1 stacked silica and brucite layers which coil into cylindrical structure, was chosen as a model rod-shaped particle. The interactions of chrysotile brucite-like basal or bilayered edge planes and a silicon nitride tip were measured using an atomic force microscope (AFM). The force-distance profiles were fitted using the classical Derjaguin-Landau-Verwey-Overbeek (DLVO) theory, which demonstrates anisotropic and pH-dependent surface charge properties of brucite-like basal plane and bilayered edge surface. The points of zero charge (PZC) of the basal and edge planes were estimated to be around pH 10-11 and 6-7, respectively. Rheology measurements of 7 vol % chrysotile (with an aspect ratio of 14.5) in 10 mM NaCl solution showed pH-dependent yield stress with a local maximum around pH 7-9, which falls between the two PZC values of the edge and basal planes of the rod particles. On the basis of the surface potentials of the edge and basal planes obtained from AFM measurements, theoretical analysis of the surface interactions of edge-edge, basal-edge, and basal-basal planes of the chrysotile rods suggests the yield stress maximum observed could be mainly attributed to the basal-edge attractions. Our results indicate that the anisotropic surface properties (e.g., charges) of chrysotile rods play an important role in the particle-particle interaction and rheological behavior, which also provides insight into the basic understanding of the colloidal interactions and rheology of nonspherical particles.

  5. Reduced Heat Flux Through Preferential Surface Reactions Leading to Vibrationally and Electronically Excited Product States

    Science.gov (United States)

    2016-03-04

    an ideal gas at a given temperature, pressure, and composition. A more detailed description of this method can be found in: Norman...are generated at random points on a plane above the surface with a frequency corresponding to the flux of an ideal gas through that plane. This plane...to a dissociated gas at a given temperature and pressure. Examples of steady state surfaces for both amorphous SiO2 and crystalline SiO2 (quartz

  6. 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...

  7. 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

  8. Secondary atomization of water and isooctane drops impinging on tilted heated surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Moreira, A.L.N.; Moita, A.S. [Technical University of Lisbon, Department of Mechanical Engineering, Instituto Superior Tecnico, Lisbon (Portugal); Cossali, E.; Marengo, M.; Santini, M. [Universita degli Studi di Bergamo, Department of Industrial Engineering, Dalmine (Italy)

    2007-08-15

    The present paper reports an experimental study aimed at characterizing the effects of heat transfer on the secondary atomization, which occurs during droplet impact on hot surfaces at conditions reproducing those occurring at fuel injection in internal combustion engines. The experiments consider single isooctane and water droplets impacting at different angles on a stainless steel surface with known roughness and encompass a range of Weber numbers from 240 to 600 and heat transfer regimes from the film-vaporization up to the Leidenfrost regime. The mechanisms of secondary breakup are inferred from the temporal evolution of the morphology of the impact imaged with a CCD camera, together with instantaneous measurements of droplet size and velocity. The combination of a technique for image processing with a phase Doppler instrument allows evaluating extended size distributions from 5.5 {mu}m up to a few millimetres and to cover the full range of secondary droplet sizes observed at all heat transfer regimes and impaction angles. Temporal evolution of the size and velocity distributions are then determined. The experiments are reported at impact conditions at which disintegration does not occur at ambient temperature. So, any alteration observed in droplet impact behavior is thermally induced. The analysis is relevant for port fuel injection systems, where droplets injected to impact on the back surface of the valves, behave differently depending on fuel properties, particularly when the use of alcohols is considered, even as an additive to gasoline. (orig.)

  9. Atomic layer deposition in nanostructured photovoltaics: tuning optical, electronic and surface properties

    Science.gov (United States)

    Palmstrom, Axel F.; Santra, Pralay K.; Bent, Stacey F.

    2015-07-01

    Nanostructured materials offer key advantages for third-generation photovoltaics, such as the ability to achieve high optical absorption together with enhanced charge carrier collection using low cost components. However, the extensive interfacial areas in nanostructured photovoltaic devices can cause high recombination rates and a high density of surface electronic states. In this feature article, we provide a brief review of some nanostructured photovoltaic technologies including dye-sensitized, quantum dot sensitized and colloidal quantum dot solar cells. We then introduce the technique of atomic layer deposition (ALD), which is a vapor phase deposition method using a sequence of self-limiting surface reaction steps to grow thin, uniform and conformal films. We discuss how ALD has established itself as a promising tool for addressing different aspects of nanostructured photovoltaics. Examples include the use of ALD to synthesize absorber materials for both quantum dot and plasmonic solar cells, to grow barrier layers for dye and quantum dot sensitized solar cells, and to infiltrate coatings into colloidal quantum dot solar cell to improve charge carrier mobilities as well as stability. We also provide an example of monolayer surface modification in which adsorbed ligand molecules on quantum dots are used to tune the band structure of colloidal quantum dot solar cells for improved charge collection. Finally, we comment on the present challenges and future outlook of the use of ALD for nanostructured photovoltaics.

  10. Surface reaction mechanisms during ozone and oxygen plasma assisted atomic layer deposition of aluminum oxide.

    Science.gov (United States)

    Rai, Vikrant R; Vandalon, Vincent; Agarwal, Sumit

    2010-09-07

    We have elucidated the reaction mechanism and the role of the reactive intermediates in the atomic layer deposition (ALD) of aluminum oxide from trimethyl aluminum in conjunction with O(3) and an O(2) plasma. In situ attenuated total reflection Fourier transform infrared spectroscopy data show that both -OH groups and carbonates are formed on the surface during the oxidation cycle. These carbonates, once formed on the surface, are stable to prolonged O(3) exposure in the same cycle. However, in the case of plasma-assisted ALD, the carbonates decompose upon prolonged O(2) plasma exposure via a series reaction kinetics of the type, A (CH(3)) --> B (carbonates) --> C (Al(2)O(3)). The ratio of -OH groups to carbonates on the surface strongly depends on the oxidizing agent, and also the duration of the oxidation cycle in plasma-assisted ALD. However, in both O(3) and O(2) plasma cycles, carbonates are a small fraction of the total number of reactive sites compared to the hydroxyl groups.

  11. Atomic layer deposition in nanostructured photovoltaics: tuning optical, electronic and surface properties.

    Science.gov (United States)

    Palmstrom, Axel F; Santra, Pralay K; Bent, Stacey F

    2015-08-07

    Nanostructured materials offer key advantages for third-generation photovoltaics, such as the ability to achieve high optical absorption together with enhanced charge carrier collection using low cost components. However, the extensive interfacial areas in nanostructured photovoltaic devices can cause high recombination rates and a high density of surface electronic states. In this feature article, we provide a brief review of some nanostructured photovoltaic technologies including dye-sensitized, quantum dot sensitized and colloidal quantum dot solar cells. We then introduce the technique of atomic layer deposition (ALD), which is a vapor phase deposition method using a sequence of self-limiting surface reaction steps to grow thin, uniform and conformal films. We discuss how ALD has established itself as a promising tool for addressing different aspects of nanostructured photovoltaics. Examples include the use of ALD to synthesize absorber materials for both quantum dot and plasmonic solar cells, to grow barrier layers for dye and quantum dot sensitized solar cells, and to infiltrate coatings into colloidal quantum dot solar cell to improve charge carrier mobilities as well as stability. We also provide an example of monolayer surface modification in which adsorbed ligand molecules on quantum dots are used to tune the band structure of colloidal quantum dot solar cells for improved charge collection. Finally, we comment on the present challenges and future outlook of the use of ALD for nanostructured photovoltaics.

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

    Science.gov (United States)

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

    2016-12-01

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

  13. Thermosensitive Nanocables Prepared by Surface-Initiated Atom Transfer Radical Polymerization

    Directory of Open Access Journals (Sweden)

    Wei Qingshan

    2008-01-01

    Full Text Available Abstract Thermosensitive nanocables consisting of Au nanowire cores and poly(N-isopropylacrylamide sheaths (denoted as Au/PNIPAAm were synthesized by surface-initiated atom transfer radical polymerization (SI-ATRP. The formation of PNIPAAm sheath was verified by Fourier transform infrared (FTIR and hydrogen nuclear magnetic resonance (1H NMR spectroscopy. Transmission electron microscope (TEM results confirmed the core/shell structure of nanohybrids. The thickness and density of PNIPAAm sheaths can be adjusted by controlling the amount of cross-linker during the polymerization. Signature temperature response was observed from Au/cross-linked-PNIPAAm nanocables. Such smart nanocables show immense potentials as building blocks for novel thermosensitive nanodevices in future.

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

    DEFF Research Database (Denmark)

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

    2010-01-01

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

  15. PREFACE: International Conference on Many Particle Spectroscopy of Atoms, Molecules, Clusters and Surfaces (MPS2014)

    Science.gov (United States)

    Ancarani, Lorenzo Ugo

    2015-04-01

    This volume contains a collection of contributions from the invited speakers at the 2014 edition of the International Conference on Many Particle Spectroscopy of Atoms, Molecules, Clusters and Surfaces held in Metz, France, from 15th to 18th July 2014. This biennial conference alternates with the ICPEAC satellite International Symposium on (e,2e), Double Photoionization and Related Topics, and is concerned with experimental and theoretical studies of radiation interactions with matter. These include many-body and electron-electron correlation effects in excitation, and in single and multiple ionization of atoms, molecules, clusters and surfaces with various projectiles: electrons, photons and ions. More than 80 scientists, from 19 different countries around the world, came together to discuss the most recent progress on these topics. The scientific programme included 28 invited talks and a poster session extending over the three days of the meeting. Amongst the 51 posters, 11 have been selected and were advertised through short talks. Besides, Professor Nora Berrah gave a talk in memory of Professor Uwe Becker who sadly passed away shortly after co-chairing the previous edition of this conference. Financial support from the Institut Jean Barriol, Laboratoire SRSMC, Groupement de Recherche THEMS (CNRS), Ville de Metz, Metz Métropole, Conseil Général de la Moselle and Région Lorraine is gratefully acknowledged. Finally, I would like to thank the members of the local committee and the staff of the Université de Lorraine for making the conference run smoothly, the International Advisory Board for building up the scientific programme, the sessions chairpersons, those who gave their valuable time in carefully refereeing the articles of this volume and last, but not least, all participants for contributing to lively and fruitful discussions throughout the meeting.

  16. Features of static and dynamic friction profiles in one and two dimensions on polymer and atomically flat surfaces using atomic force microscopy

    International Nuclear Information System (INIS)

    Watson, G S; Watson, J A

    2008-01-01

    In this paper we correlate the Atomic Force Microscope probe movement with surface location while scanning in the imaging and Force versus distance modes. Static and dynamic stick-slip processes are described on a scale of nanometres to microns on a range of samples. We demonstrate the limits and range of the tip apex being fixed laterally in the force versus distance mode and static friction slope dependence on probe parameters. Micron scale static and dynamic friction can be used to purposefully manipulate soft surfaces to produce well defined frictional gradients

  17. Amplification of an Autodyne Signal in a Bistable Vertical-Cavity Surface-Emitting Laser with the Use of a Vibrational Resonance

    Science.gov (United States)

    Chizhevsky, V. N.

    2018-01-01

    For the first time, it is demonstrated experimentally that a vibrational resonance in a polarization-bistable vertical-cavity surface-emitting laser can be used to increase the laser response in autodyne detection of microvibrations from reflecting surfaces. In this case, more than 25-fold signal amplification is achieved. The influence of the asymmetry of the bistable potential on the microvibration-detection efficiency is studied.

  18. A Comparative Study of the Monitoring of a Self Aligning Spherical Journal using Surface Vibration, Airborne Sound and Acoustic Emission

    International Nuclear Information System (INIS)

    Raharjo, P; Tesfa, B; Gu, F; Ball, A D

    2012-01-01

    A Self aligning spherical journal bearing is a plain bearing which has spherical surface contact that can be applied in high power industrial machinery. This type of bearing can accommodate a misalignment problem. The journal bearing faults degrade machine performance, decrease life time service and cause unexpected failure which are dangerous for safety issues. Non-intrusive measurements such as surface vibration (SV), airborne sound (AS) and acoustic emission (AE) measurement are appropriate monitoring methods for early stage journal bearing fault in low, medium and high frequency. This paper focuses on the performance comparison using SV, AS and AE measurements in monitoring a self aligning spherical journal bearing for normal and faulty (scratch) conditions. It examines the signals in the time domain and frequency domain and identifies the frequency ranges for each measurement in which significant changes are observed. The results of SV, AS and AE experiments indicate that the spectrum can be used to detect the differences between normal and faulty bearing. The statistic parameter shows that RMS value and peak value for faulty bearing is higher than normal bearing.

  19. Ultrasonic vibration-assisted pelleting of wheat straw: a predictive model for energy consumption using response surface methodology.

    Science.gov (United States)

    Song, Xiaoxu; Zhang, Meng; Pei, Z J; Wang, Donghai

    2014-01-01

    Cellulosic biomass can be used as a feedstock for biofuel manufacturing. Pelleting of cellulosic biomass can increase its bulk density and thus improve its storability and reduce the feedstock transportation costs. Ultrasonic vibration-assisted (UV-A) pelleting can produce biomass pellets whose density is comparable to that processed by traditional pelleting methods (e.g. extruding, briquetting, and rolling). This study applied response surface methodology to the development of a predictive model for the energy consumption in UV-A pelleting of wheat straw. Effects of pelleting pressure, ultrasonic power, sieve size, and pellet weight were investigated. This study also optimized the process parameters to minimize the energy consumption in UV-A pelleting using response surface methodology. Optimal conditions to minimize the energy consumption were the following: ultrasonic power at 20%, sieve size at 4 mm, and pellet weight at 1g, and the minimum energy consumption was 2.54 Wh. Copyright © 2013 Elsevier B.V. All rights reserved.

  20. Experimental study of the Marangoni flow in evaporating water droplet placed on vertical vibration and heated hydrophobic surface

    Science.gov (United States)

    Park, Chang Seok; Lim, Hee Chang

    2015-11-01

    In general, the heated surface generates a Marangoni flow inside a droplet yielding a coffee stain effect in the end. This study aims to visualize and control the Marangoni flow by using periodic vertical vibration. While the droplet is evaporating, the variation of contact angle and internal volume of droplet was observed by using the combination of a continuous light and a DSLR still camera. Regarding the internal velocity, the PIV(Particle Image Velocimetry) system was applied to visualize the internal Marangoni flow. In order to estimate the temperature gradient inside and surface tension on the droplet, a commercial software Comsol Multiphysics was used. In the result, the internal velocity increases with the increase of the plate temperature and both flow directions of Marangoni and gravitational flow are opposite so that there seems to be a possibility to control the coffee stain effect. In addition, the Marangoni flow was controlled at relatively lower range of frequency 30 ~ 50Hz. Work supported by Korea government Ministry of Trade, Industry and Energy KETEP grant No. 20134030200290, Ministry of Education NRF grant No. NRF2013R1A1A2005347.

  1. Explicit frequency equations of free vibration of a nonlocal Timoshenko beam with surface effects

    Science.gov (United States)

    Zhao, Hai-Sheng; Zhang, Yao; Lie, Seng-Tjhen

    2018-02-01

    Considerations of nonlocal elasticity and surface effects in micro- and nanoscale beams are both important for the accurate prediction of natural frequency. In this study, the governing equation of a nonlocal Timoshenko beam with surface effects is established by taking into account three types of boundary conditions: hinged-hinged, clamped-clamped and clamped-hinged ends. For a hinged-hinged beam, an exact and explicit natural frequency equation is obtained. However, for clamped-clamped and clamped-hinged beams, the solutions of corresponding frequency equations must be determined numerically due to their transcendental nature. Hence, the Fredholm integral equation approach coupled with a curve fitting method is employed to derive the approximate fundamental frequency equations, which can predict the frequency values with high accuracy. In short, explicit frequency equations of the Timoshenko beam for three types of boundary conditions are proposed to exhibit directly the dependence of the natural frequency on the nonlocal elasticity, surface elasticity, residual surface stress, shear deformation and rotatory inertia, avoiding the complicated numerical computation.

  2. A combination of "thiol-ene" click chemistry and surface initiated atom transfer radical polymerization: Fabrication of boronic acid functionalized magnetic graphene oxide composite for enrichment of glycoproteins.

    Science.gov (United States)

    Su, Jie; He, Xiwen; Chen, Langxing; Zhang, Yukui

    2018-04-01

    An efficient glycoproteins enrichment platform is one of vital preprocessing steps in biomarker research and in particular glycoproteomics. In this work, a well-defined boronic acid functionalized magnetic graphene oxide nanocomposite (Fe 3 O 4 -GO@PAAPBA) was synthesized for the selective enrichment of glycoproteins from complex biological samples via a novel strategy based on the "thiol-ene" click chemistry and surface initiated atom transfer radical polymerization (SI-ATRP). The initiator of ATRP was anchored to the surface of substrate through "thiol-ene" click reaction. The product Fe 3 O 4 -GO@PAAPBA was successfully synthesized in following SI-ATRP. The Fe 3 O 4 -GO@PAAPBA nanocomposite was characterized by transmission electron microscopy (TEM), Fourier transform-infrared spectroscopy (FTIR), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), vibrating sample magnetometry (VSM) and thermogravimetric analysis. The adsorption capacity of Fe 3 O 4 -GO@PAAPBA towards ovalbumin (OVA) and transferrin (Trf) is 471mgg -1 and 450mgg -1 , respectively. The nanocomposite also featured good selectivity to glycoproteins in the mixture of glycoproteins and non-glycoproteins at alkaline (pH 9.0) and physiological conditions (pH 7.4). Furthermore, it can be applied to extract glycoproteins directly from egg white samples. These results have indicated that Fe 3 O 4 -GO@PAAPBA was a potential affinity material in glycoprotein analysis. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. Surface-Initiated Atom Transfer Radical Polymerization of Magnetite Nanoparticles with Statistical Poly(tert-butyl acrylate-poly(poly(ethylene glycol methyl ether methacrylate Copolymers

    Directory of Open Access Journals (Sweden)

    Patcharin Kanhakeaw

    2015-01-01

    Full Text Available This work presented the surface modification of magnetite nanoparticle (MNP with poly[(t-butyl acrylate-stat-(poly(ethylene glycol methyl ether methacrylate] copolymers (P[(t-BA-stat-PEGMA] via a surface-initiated “grafting from” atom transfer radical polymerization (ATRP. Loading molar ratio of t-BA to PEGMA was systematically varied (100 : 0, 75 : 25, 50 : 50, and 25 : 75, resp. such that the degree of hydrophilicity of the copolymers, affecting the particle dispersibility in water, can be fine-tuned. The reaction progress in each step of the synthesis was monitored via Fourier transform infrared spectroscopy (FTIR. The studies in the reaction kinetics indicated that PEGMA had higher reactivity than that of t-BA in the copolymerizations. Gel permeation chromatography (GPC indicated that the molecular weights of the copolymers increased with the increase of the monomer conversion. Transmission electron microscopy (TEM revealed that the particles were spherical with averaged size of 8.1 nm in diameter. Dispersibility of the particles in water was apparently improved when the copolymers were coated as compared to P(t-BA homopolymer coating. The percentages of MNP and the copolymer in the composites were determined via thermogravimetric analysis (TGA and their magnetic properties were investigated via vibrating sample magnetometry (VSM.

  4. The effect of ultrasonic vibration and surfactant additive on fabrication of 53.5gr/mm silicon echelle grating with low surface roughness in alkaline KOH solution.

    Science.gov (United States)

    Jiao, Qingbin; Zhu, Chunlin; Tan, Xin; Qi, Xiangdong; Bayanheshig

    2018-01-01

    In the silicon echelle grating fabrication process, the "pseudo-mask" formed by the hydrogen bubbles generated during the etching process is the reason causing high surface roughness and poor surface quality of blazed plane. Based upon the ultrasonic mechanical effect and contact angle reduced by surfactant additive, ultrasonic vibration, isopropyl alcohol (IPA) and 2,4,7,9-Tetramethyl-5-decyne-4,7-diol (TMDD) were used to improve surface quality of 53.5gr/mm echelle grating. The surface roughness R q is smaller than 18nm, 7nm and 2nm when using ultrasonic vibration, IPA and TMDD respectively. The surface roughness R q is smaller than 5nm and 1.5nm respectively when combining ultrasonic vibration with IPA and TMDD. The experimental results indicated that the combination of ultrasonic agitation and surfactant additive (IPA&TMDD) could obtain a lower surface roughness of blazed plane in silicon echelle grating fabrication process. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Sensor-Based Inspection of the Formation Accuracy in Ultra-Precision Grinding (UPG) of Aspheric Surface Considering the Chatter Vibration

    Science.gov (United States)

    Lei, Yao; Bai, Yue; Xu, Zhijun

    2018-03-01

    This paper proposes an experimental approach for monitoring and inspection of the formation accuracy in ultra-precision grinding (UPG) with respect to the chatter vibration. Two factors related to the grinding progress, the grinding speed of grinding wheel and spindle, and the oil pressure of the hydrostatic bearing are taken into account to determining the accuracy. In the meantime, a mathematical model of the radius deviation caused by the micro vibration is also established and applied in the experiments. The results show that the accuracy is sensitive to the vibration and the forming accuracy is much improved with proper processing parameters. It is found that the accuracy of aspheric surface can be less than 4 μm when the grinding speed is 1400 r/min and the wheel speed is 100 r/min with the oil pressure being 1.1 MPa.

  6. Vibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

    KAUST Repository

    Jedidi, Abdesslem

    2015-11-13

    Vibrational fingerprints of small PtnP2n (n = 1–5) clusters were computed from their low-lying structures located from a global exploration of their DFT potential energy surfaces with the GSAM code. Five DFT methods were assessed from the CCSD(T) wavenumbers of PtP2 species and CCSD relative energies of Pt2P4 structures. The eight first PtnP2n isomers found are reported. The vibrational computations reveal (i) the absence of clear signatures made by overtone or combination bands due to very weak mechanical and electrical anharmonicities and (ii) some significant and recurrent vibrational fingerprints in correlation with the different PP bonding situations in the PtnP2n structures.

  7. Protective capping and surface passivation of III-V nanowires by atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Dhaka, Veer, E-mail: veer.dhaka@aalto.fi; Perros, Alexander; Kakko, Joona-Pekko; Haggren, Tuomas; Lipsanen, Harri [Department of Micro- and Nanosciences, Micronova, Aalto University, P.O. Box 13500, FI-00076 (Finland); Naureen, Shagufta; Shahid, Naeem [Research School of Physics & Engineering, Department of Electronic Materials Engineering, Australian National University, Canberra ACT 2601 (Australia); Jiang, Hua; Kauppinen, Esko [Department of Applied Physics and Nanomicroscopy Center, Aalto University, P.O. Box 15100, FI-00076 (Finland); Srinivasan, Anand [School of Information and Communication Technology, KTH Royal Institute of Technology, Electrum 229, S-164 40 Kista (Sweden)

    2016-01-15

    Low temperature (∼200 °C) grown atomic layer deposition (ALD) films of AlN, TiN, Al{sub 2}O{sub 3}, GaN, and TiO{sub 2} were tested for protective capping and surface passivation of bottom-up grown III-V (GaAs and InP) nanowires (NWs), and top-down fabricated InP nanopillars. For as-grown GaAs NWs, only the AlN material passivated the GaAs surface as measured by photoluminescence (PL) at low temperatures (15K), and the best passivation was achieved with a few monolayer thick (2Å) film. For InP NWs, the best passivation (∼2x enhancement in room-temperature PL) was achieved with a capping of 2nm thick Al{sub 2}O{sub 3}. All other ALD capping layers resulted in a de-passivation effect and possible damage to the InP surface. Top-down fabricated InP nanopillars show similar passivation effects as InP NWs. In particular, capping with a 2 nm thick Al{sub 2}O{sub 3} layer increased the carrier decay time from 251 ps (as-etched nanopillars) to about 525 ps. Tests after six months ageing reveal that the capped nanostructures retain their optical properties. Overall, capping of GaAs and InP NWs with high-k dielectrics AlN and Al{sub 2}O{sub 3} provides moderate surface passivation as well as long term protection from oxidation and environmental attack.

  8. Protective capping and surface passivation of III-V nanowires by atomic layer deposition

    Directory of Open Access Journals (Sweden)

    Veer Dhaka

    2016-01-01

    Full Text Available Low temperature (∼200 °C grown atomic layer deposition (ALD films of AlN, TiN, Al2O3, GaN, and TiO2 were tested for protective capping and surface passivation of bottom-up grown III-V (GaAs and InP nanowires (NWs, and top-down fabricated InP nanopillars. For as-grown GaAs NWs, only the AlN material passivated the GaAs surface as measured by photoluminescence (PL at low temperatures (15K, and the best passivation was achieved with a few monolayer thick (2Å film. For InP NWs, the best passivation (∼2x enhancement in room-temperature PL was achieved with a capping of 2nm thick Al2O3. All other ALD capping layers resulted in a de-passivation effect and possible damage to the InP surface. Top-down fabricated InP nanopillars show similar passivation effects as InP NWs. In particular, capping with a 2 nm thick Al2O3 layer increased the carrier decay time from 251 ps (as-etched nanopillars to about 525 ps. Tests after six months ageing reveal that the capped nanostructures retain their optical properties. Overall, capping of GaAs and InP NWs with high-k dielectrics AlN and Al2O3 provides moderate surface passivation as well as long term protection from oxidation and environmental attack.

  9. Catalytic Activity and Stability of Oxides: The Role of Near-Surface Atomic Structures and Compositions

    KAUST Repository

    Feng, Zhenxing

    2016-05-05

    Conspectus Electrocatalysts play an important role in catalyzing the kinetics for oxygen reduction and oxygen evolution reactions for many air-based energy storage and conversion devices, such as metal–air batteries and fuel cells. Although noble metals have been extensively used as electrocatalysts, their limited natural abundance and high costs have motivated the search for more cost-effective catalysts. Oxides are suitable candidates since they are relatively inexpensive and have shown reasonably high activity for various electrochemical reactions. However, a lack of fundamental understanding of the reaction mechanisms has been a major hurdle toward improving electrocatalytic activity. Detailed studies of the oxide surface atomic structure and chemistry (e.g., cation migration) can provide much needed insights for the design of highly efficient and stable oxide electrocatalysts. In this Account, we focus on recent advances in characterizing strontium (Sr) cation segregation and enrichment near the surface of Sr-substituted perovskite oxides under different operating conditions (e.g., high temperature, applied potential), as well as their influence on the surface oxygen exchange kinetics at elevated temperatures. We contrast Sr segregation, which is associated with Sr redistribution in the crystal lattice near the surface, with Sr enrichment, which involves Sr redistribution via the formation of secondary phases. The newly developed coherent Bragg rod analysis (COBRA) and energy-modulated differential COBRA are uniquely powerful ways of providing information about surface and interfacial cation segregation at the atomic scale for these thin film electrocatalysts. In situ ambient pressure X-ray photoelectron spectroscopy (APXPS) studies under electrochemical operating conditions give additional insights into cation migration. Direct COBRA and APXPS evidence for surface Sr segregation was found for La1–xSrxCoO3−δ and (La1–ySry)2CoO4±δ/La1–xSrxCoO3

  10. Boron Nitride Nanoporous Membranes with High Surface Charge by Atomic Layer Deposition.

    Science.gov (United States)

    Weber, Matthieu; Koonkaew, Boonprakrong; Balme, Sebastien; Utke, Ivo; Picaud, Fabien; Iatsunskyi, Igor; Coy, Emerson; Miele, Philippe; Bechelany, Mikhael

    2017-05-17

    In this work, we report the design and the fine-tuning of boron nitride single nanopore and nanoporous membranes by atomic layer deposition (ALD). First, we developed an ALD process based on the use of BBr 3 and NH 3 as precursors in order to synthesize BN thin films. The deposited films were characterized in terms of thickness, composition, and microstructure. Next, we used the newly developed process to grow BN films on anodic aluminum oxide nanoporous templates, demonstrating the conformality benefit of BN prepared by ALD, and its scalability for the manufacturing of membranes. For the first time, the ALD process was then used to tune the diameter of fabricated single transmembrane nanopores by adjusting the BN thickness and to enable studies of the fundamental aspects of ionic transport on a single nanopore. At pH = 7, we estimated a surface charge density of 0.16 C·m -2 without slip and 0.07 C·m -2 considering a reasonable slip length of 3 nm. Molecular dynamics simulations performed with experimental conditions confirmed the conductivities and the sign of surface charges measured. The high ion transport results obtained and the ability to fine-tune nanoporous membranes by such a scalable method pave the way toward applications such as ionic separation, energy harvesting, and ultrafiltration devices.

  11. Quantum dynamics of STM and laser induced desorption of atoms and molecules from surfaces

    CERN Document Server

    Boendgen, G

    2001-01-01

    The manipulation of atoms and molecules at solid surfaces by electronic excitations with electrons (or holes) emitted from the tip of a scanning tunneling microscope (STM) or with laser radiation is both of applied and fundamental interest, e.g. for micro- and nanostructuring of materials, the clarification of elementary (catalytic) reaction mechanisms and for the question of how to treat the quantum dynamics of a laser or STM driven 'system' (the adsorbate) in contact with a dissipative (energy-withdrawing) 'bath' (the substrate). Desorption induced by electronic transitions (DIET) and its variant DIMET (M = multiple) are among the simplest possible 'reactions' of adsorbate-surface systems; usually involving extremely short-lived electronically excited intermediates. In this thesis, the ultra-short dynamics of directly (localised to the adsorbate-substrate complex) and indirectly (i.e., through the substrate) stimulated DIET and DIMET processes was studied for Si(100)-(2x1):H(D) and Pt(111):NO. Isotope effec...

  12. Surface passivation of efficient nanotextured black silicon solar cells using thermal atomic layer deposition.

    Science.gov (United States)

    Wang, Wei-Cheng; Lin, Che-Wei; Chen, Hsin-Jui; Chang, Che-Wei; Huang, Jhih-Jie; Yang, Ming-Jui; Tjahjono, Budi; Huang, Jian-Jia; Hsu, Wen-Ching; Chen, Miin-Jang

    2013-10-09

    Efficient nanotextured black silicon solar cells passivated by an Al2O3 layer are demonstrated. The broadband antireflection of the nanotextured black silicon solar cells was provided by fabricating vertically aligned silicon nanowire (SiNW) arrays on the n(+) emitter. A highly conformal Al2O3 layer was deposited upon the SiNW arrays by the thermal atomic layer deposition (ALD) based on the multiple pulses scheme. The nanotextured black silicon wafer covered with the Al2O3 layer exhibited a low total reflectance of ∼1.5% in a broad spectrum from 400 to 800 nm. The Al2O3 passivation layer also contributes to the suppressed surface recombination, which was explored in terms of the chemical and field-effect passivation effects. An 8% increment of short-circuit current density and 10.3% enhancement of efficiency were achieved due to the ALD Al2O3 surface passivation and forming gas annealing. A high efficiency up to 18.2% was realized in the ALD Al2O3-passivated nanotextured black silicon solar cells.

  13. Electronic passivation of silicon surfaces by thin films of atomic layer deposited gallium oxide

    International Nuclear Information System (INIS)

    Allen, T. G.; Cuevas, A.

    2014-01-01

    This paper proposes the application of gallium oxide (Ga 2 O 3 ) thin films to crystalline silicon solar cells. Effective passivation of n- and p-type crystalline silicon surfaces has been achieved by the application of very thin Ga 2 O 3 films prepared by atomic layer deposition using trimethylgallium (TMGa) and ozone (O 3 ) as the reactants. Surface recombination velocities as low as 6.1 cm/s have been recorded with films less than 4.5 nm thick. A range of deposition parameters has been explored, with growth rates of approximately 0.2 Å/cycle providing optimum passivation. The thermal activation energy for passivation of the Si-Ga 2 O 3 interface has been found to be approximately 0.5 eV. Depassivation of the interface was observed for prolonged annealing at increased temperatures. The activation energy for depassivation was measured to be 1.9 eV.

  14. Atomic Layer-Deposited TiO2 Coatings on NiTi Surface

    Science.gov (United States)

    Vokoun, D.; Racek, J.; Kadeřávek, L.; Kei, C. C.; Yu, Y. S.; Klimša, L.; Šittner, P.

    2018-02-01

    NiTi shape-memory alloys may release poisonous Ni ions at the alloys' surface. In an attempt to prepare a well-performing surface layer on an NiTi sample, the thermally grown TiO2 layer, which formed during the heat treatment of NiTi, was removed and replaced with a new TiO2 layer prepared using the atomic layer deposition (ALD) method. Using x-ray photoelectron spectroscopy, it was found that the ALD layer prepared at as low a temperature as 100 °C contained Ti in oxidation states + 4 and + 3. As for static corrosion properties of the ALD-coated NiTi samples, they further improved compared to those covered by thermally grown oxide. The corrosion rate of samples with thermally grown oxide was 1.05 × 10-5 mm/year, whereas the corrosion rate of the ALD-coated samples turned out to be about five times lower. However, cracking of the ALD coating occurred at about 1.5% strain during the superelastic mechanical loading in tension taking place via the propagation of a localized martensite band.

  15. 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

  16. Surface smoothing effect of an amorphous thin film deposited by atomic layer deposition on a surface with nano-sized roughness

    Directory of Open Access Journals (Sweden)

    W. S. Lau

    2014-02-01

    Full Text Available Previously, Lau (one of the authors pointed out that the deposition of an amorphous thin film by atomic layer deposition (ALD on a substrate with nano-sized roughness probably has a surface smoothing effect. In this letter, polycrystalline zinc oxide deposited by ALD onto a smooth substrate was used as a substrate with nano-sized roughness. Atomic force microscopy (AFM and cross-sectional transmission electron microscopy (XTEM were used to demonstrate that an amorphous aluminum oxide thin film deposited by ALD can reduce the surface roughness of a polycrystalline zinc oxide coated substrate.

  17. Nanoscale fabrication and characterization of chemically modified silicon surfaces using conductive atomic force microscopy in liquids

    Science.gov (United States)

    Kinser, Christopher Reagan

    This dissertation examines the modification and characterization of hydrogen-terminated silicon surfaces in organic liquids. Conductive atomic force microscope (cAFM) lithography is used to fabricate structures with sub-100 nm line width on H:Si(111) in n-alkanes, 1-alkenes, and 1-alkanes. Nanopatterning is accomplished by applying a positive (n-alkanes and 1-alkenes) or a negative (1-alkanes) voltage pulse to the silicon substrate with the cAFM tip connected to ground. The chemical and kinetic behavior of the patterned features is characterized using AFM, lateral force microscopy, time-of-flight secondary ion mass spectroscopy (TOF SIMS), and chemical etching. Features patterned in hexadecane, 1-octadecene, and undecylenic acid methyl ester exhibited chemical and kinetic behavior consistent with AFM field induced oxidation. The oxide features are formed due to capillary condensation of a water meniscus at the AFM tip-sample junction. A space-charge limited growth model is proposed to explain the observed growth kinetics. Surface modifications produced in the presence of neat 1-dodecyne and 1-octadecyne exhibited a reduced lateral force compared to the background H:Si(111) substrate and were resistant to a hydrofluoric acid etch, characteristics which indicate that the patterned features are not due to field induced oxidation and which are consistent with the presence of the methyl-terminated 1-alkyne bound directly to the silicon surface through silicon-carbon bonds. In addition to the cAFM patterned surfaces, full monolayers of undecylenic acid methyl ester (SAM-1) and undec-10-enoic acid 2-bromoethyl ester (SAM-2) were grown on H:Si(111) substrates using ultraviolet light. The structure and chemistry of the monolayers were characterized using AFM, TOF SIMS, X-ray photoelectron spectroscopy (XPS), X-ray reflectivity (XRR), X-ray standing waves (XSW), and X-ray fluorescence (XRF). These combined analyses provide evidence that SAM-1 and SAM-2 form dense monolayers

  18. Surface coating influence on elastic properties of spruce wood by means of holographic vibration mode visualization

    Science.gov (United States)

    Bongova, M.; Urgela, Stanislav

    1999-07-01

    Physicoacoustical properties of wood influenced by surface coating are studied by modal analysis. Resonant spruce plates were coated by stain, nitrocellulose varnish, special violin paint and shellac. The modal testing was performed by electronic speckle pattern interferometry. For this purpose, equipment called VIBROVIZER was used. The collected values of physicoacoustical characteristics (density, Young's modulus, acoustic constant) were compared using the graphic plots of data. The 3D plots help to evaluate wooden plates from a viewpoint of the quality control. This fact offers new opportunity for musical instrument manufacturers.

  19. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jingjing, E-mail: jjwang1@hotmail.com; Wei, Jun

    2016-09-30

    Highlights: • Crosslinked hydrogel brushes were grafted from SS surfaces for marine antifouling. • All brush-coated SS surfaces could effectively reduce the adhesion of biofouling. • The antifouling efficacy increased with the crosslinking density of hydrogels. - Abstract: 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.

  1. Air–water interface of submerged superhydrophobic surfaces imaged by atomic force microscopy

    Directory of Open Access Journals (Sweden)

    Markus Moosmann

    2017-08-01

    Full Text Available Underwater air retention of superhydrophobic hierarchically structured surfaces is of increasing interest for technical applications. Persistent air layers (the Salvinia effect are known from biological species, for example, the floating fern Salvinia or the backswimmer Notonecta. The use of this concept opens up new possibilities for biomimetic technical applications in the fields of drag reduction, antifouling, anticorrosion and under water sensing. Current knowledge regarding the shape of the air–water interface is insufficient, although it plays a crucial role with regards to stability in terms of diffusion and dynamic conditions. Optical methods for imaging the interface have been limited to the micrometer regime. In this work, we utilized a nondynamic and nondestructive atomic force microscopy (AFM method to image the interface of submerged superhydrophobic structures with nanometer resolution. Up to now, only the interfaces of nanobubbles (acting almost like solids have been characterized by AFM at these dimensions. In this study, we show for the first time that it is possible to image the air–water interface of submerged hierarchically structured (micro-pillars surfaces by AFM in contact mode. By scanning with zero resulting force applied, we were able to determine the shape of the interface and thereby the depth of the water penetrating into the underlying structures. This approach is complemented by a second method: the interface was scanned with different applied force loads and the height for zero force was determined by linear regression. These methods open new possibilities for the investigation of air-retaining surfaces, specifically in terms of measuring contact area and in comparing different coatings, and thus will lead to the development of new applications.

  2. 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.

  3. 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.

  4. Organometallic Bonding in an Ullmann-Type On-Surface Chemical Reaction Studied by High-Resolution Atomic Force Microscopy.

    Science.gov (United States)

    Kawai, Shigeki; Sadeghi, Ali; Okamoto, Toshihiro; Mitsui, Chikahiko; Pawlak, Rémy; Meier, Tobias; Takeya, Jun; Goedecker, Stefan; Meyer, Ernst

    2016-10-01

    The on-surface Ullmann-type chemical reaction synthesizes polymers by linking carbons of adjacent molecules on solid surfaces. Although an organometallic compound is recently identified as the reaction intermediate, little is known about the detailed structure of the bonded organometallic species and its influence on the molecule and the reaction. Herein atomic force microscopy at low temperature is used to study the reaction with 3,9-diiododinaphtho[2,3-b:2',3'-d]thiophene (I-DNT-VW), which is polymerized on Ag(111) in vacuum. Thermally sublimated I-DNT-VW picks up a Ag surface atom, forming a CAg bond at one end after removing an iodine. The CAg bond is usually short-lived, and a CAgC organometallic bond immediately forms with an adjacent molecule. The existence of the bonded Ag atoms strongly affects the bending angle and adsorption height of the molecular unit. Density functional theory calculations reveal the bending mechanism, which reveals that charge from the terminus of the molecule is transferred via the Ag atom into the organometallic bond and strengths the local adsorption to the substrate. Such deformations vanish when the Ag atoms are removed by annealing and CC bonds are established. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. 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.

  6. Free Vibration Analyses of FGM Thin Plates by Isogeometric Analysis Based on Classical Plate Theory and Physical Neutral Surface

    Directory of Open Access Journals (Sweden)

    Shuohui Yin

    2013-01-01

    Full Text Available The isogeometric analysis with nonuniform rational B-spline (NURBS based on the classical plate theory (CPT is developed for free vibration analyses of functionally graded material (FGM thin plates. The objective of this work is to provide an efficient and accurate numerical simulation approach for the nonhomogeneous thin plates and shells. Higher order basis functions can be easily obtained in IGA, thus the formulation of CPT based on the IGA can be simplified. For the FGM thin plates, material property gradient in the thickness direction is unsymmetrical about the midplane, so effects of midplane displacements cannot be ignored, whereas the CPT neglects midplane displacements. To eliminate the effects of midplane displacements without introducing new unknown variables, the physical neutral surface is introduced into the CPT. The approximation of the deflection field and the geometric description are performed by using the NURBS basis functions. Compared with the first-order shear deformation theory, the present method has lower memory consumption and higher efficiency. Several numerical results show that the present method yields highly accurate solutions.

  7. Fluid free surface effect on the vibration analysis of cylindrical shells

    International Nuclear Information System (INIS)

    Lakis, A.A.; Brusuc, G.; Toorani, M.

    2007-01-01

    The present study is to investigate the effect of free surface motion of the fluid on the dynamic behavior of the thin-walled cylindrical shells. This paper outlines a semi-analytical approach to dynamic analysis of the fluid-filled horizontal cylindrical shell taking into account the free surface motion effect. The aim of the method is to provide a general approach that can be used for both analysis and synthesis of fluid structure interaction problems in the horizontal cylindrical shells where the dynamic interaction of a flexible structure and incompressible and inviscid flow is in focus. The approach is very general and allows for dynamic analysis of both uniform and non-uniform cylindrical shell considering the fluid forces including the sloshing effect exerted on the structure. The hybrid method developed in this work is on the basis of a combination of the classical finite element approach and the thin shell theory to determine the specific displacement functions. Mass and stiffness matrices of the shell are determined by precise analytical integration. A potential function is considered to develop the dynamic pressure due to the fluid. The kinetic and potential energies are evaluated for a range of fluid height to find the influence of the fluid on the dynamic responses of the structure. The influence of the physical and geometrical parameters on the fluid-structure system has been considered in the numerical solutions. When these results are compared with corresponding results available in the literature, both theory and experiment, very good agreement is obtained. (authors)

  8. Theoretical studies of inelastic molecule-surface and resonant electron-atom and electron-molecule scattering

    International Nuclear Information System (INIS)

    Mowrey, R.C. Jr.

    1985-01-01

    In part I, two problems in the inelastic scattering of molecules from nonvibrating surfaces are discussed. First, the close coupling (CC) method is used to study the orientational dependence of the transition probabilities for vibrationally and rotationally inelastic scattering of H 2 and N 2 from flat surfaces. The dependence of vibrational transition probabilities on the orientation of the molecule is strong but decreases as the energy increases. Second, a new approximation to the CC method for treating scattering of molecules from corrugated surfaces is discussed. The proposed local normal model of j/sub z/ conservation assumes that the component of the rotational angular momentum of the incident molecule which is parallel to the normal to the surface at the impact point is conserved during a collision. In part II, the use of the complex basis function method to study two shape resonances in electron scattering is discussed. The complex self-consistent-field (CSCF) method was used to obtain the position and width of the 2 D shape resonance in electron-calcium scattering. Comparison with experimental results shows that the lifetime is influenced by correlation effects. The CSCF and complex configuration interaction (CCI) methods were used to obtain the complex potential energy function for nuclear motion for the 2 Σ/sub u/ + resonance state of H 2 -

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

    Science.gov (United States)

    Guo, Wei; Vlachos, Dionisios G.

    2013-05-01

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

  10. 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)

  11. 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.

  12. A Force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution

    OpenAIRE

    Mishra, Ratan K.; Fernández Carrasco, Lucía; Flatt, Robert J.; Heinz, Hendrik

    2014-01-01

    Tricalcium aluminate (C3A) is a major phase of Portland cement clinker and some dental root filling cements. An accurate all-atom force field is introduced to examine structural, surface, and hydration properties as well as organic interfaces to overcome challenges using current laboratory instrumentation. Molecular dynamics simulation demonstrates excellent agreement of computed structural, thermal, mechanical, and surface properties with available experimental data. The parameters are integ...

  13. Lateral gas phase diffusion length of boron atoms over Si/B surfaces during CVD of pure boron layers

    NARCIS (Netherlands)

    Mohammadi, V.; Nihtianov, S.

    2016-01-01

    The lateral gas phase diffusion length of boron atoms, LB, along silicon and boron surfaces during chemical vapor deposition(CVD) using diborane (B2H6) is reported. The value of LB is critical for reliable and uniform boron layer coverage. The presented information was obtained experimentally and

  14. An atomic force microscopy study on the transition from mushrooms to octopus surface ''micelles'' by changing the solvent quality

    NARCIS (Netherlands)

    Stamouli, A.; Pelletier, E.; Koutsos, V; van der Vegte, E.W.; Hadziioannou, G

    1996-01-01

    Atomic force microscopy (AFM) is used to study the behavior of a diblock copolymer onto a solid surface while the solvent quality is changed. In a first step, the copolymer poly(2-vinylpyridine)/polystyrene (P2VP/PS) is adsorbed onto mica from a selective solvent (the PS block is well solvated and

  15. Atomic structure of screw dislocations intersecting the Au(111) surface: A combined scanning tunneling microscopy and molecular dynamics study

    DEFF Research Database (Denmark)

    Engbæk, Jakob; Schiøtz, Jakob; Dahl-Madsen, Bjarke

    2006-01-01

    The atomic-scale structure of naturally occurring screw dislocations intersecting a Au(111) surface has been investigated both experimentally by scanning tunneling microscopy (STM) and theoretically using molecular dynamics (MD) simulations. The step profiles of 166 dislocations were measured using...

  16. MM99.50 - Surface Topography Characterization Using an Atomic Force Microscope Mounted on a Coordinate Measuring Machine

    DEFF Research Database (Denmark)

    Chiffre, Leonardo De; Hansen, Hans Nørgaard; Kofod, Niels

    1999-01-01

    The paper describes the construction, testing and use of an integrated system for topographic characterization of fine surfaces on parts having relatively big dimensions. An atomic force microscope (AFM) was mounted on a manual three-coordinate measuring machine (CMM) achieving free positioning...

  17. Measurements on hydrophobic and hydrophilic surfaces using a porous gamma alumina nanoparticle aggregate mounted on Atomic Force Microscopy cantilevers

    NARCIS (Netherlands)

    Das, Theerthankar; Becker, Thomas; Nair, Balagopal N.

    2010-01-01

    Atomic Force Microscopy (AFM) measurements are extensively used for a detailed understanding of molecular and surface forces. In this study, we present a technique for measuring such forces, using an AFM cantilever attached with a porous gamma alumina nanoparticle aggregate. The modified cantilever

  18. 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.

  19. 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.))

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

    Science.gov (United States)

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

    2013-10-09

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