Occupied and unoccupied electronic states on vicinal Si(111) surfaces decorated with monoatomic gold chains; Besetzte und unbesetzte elektronische Zustaende vizinaler Si(111)-Oberflaechen mit atomaren Goldketten

Energy Technology Data Exchange (ETDEWEB)

Biedermann, Kerstin

2012-07-12

In this work, the occupied and unoccupied electronic states of vicinal Si(111)-Au surfaces were investigated. The research focused on amending the experimental electronic band structure by two-photon photoemission and laser-based photoemission and bringing it in line with theoretical band structure calculations. This work dealt with the Si(553)-Au, the Si(111)-(5x2)-Au and the Si(557)-Au surface. Angle-resolved UV-photoelectron spectroscopy gave access to the occupied part of the band structure and thus to the energetic position, the dispersion and the symmetry of the occupied states. Bichromatic two-photon photoemission, however, revealed information about the energetics and, in addition, about the dynamics of unoccupied states on a femtosecond timescale. Notably, the selective polarization of the laser pulses allowed for distinguishing and classifying many of the states with respect to their symmetry. All three surfaces exhibited both surface and bulk states in the occupied part of the band structure. They could be clearly identified and separated from surface contributions by means of tight-binding calculations of the bulk band structure of silicon and by comparison to each other. An added similarity of these surfaces are the one-dimensional Rashba-split gold states, which definitely show dispersion along the chains but not perpendicular to them. All surfaces exhibit states which can easily be assigned to the gold chains. Additional features, however, cannot be attributed clearly to the characteristics of the complex surface reconstruction in all cases. An assignment to surface states was only successfully accomplished for Si(553)-Au. The primary emphasis of this photoemission study was on the Si(553)-Au surface, which shows the smallest defect density in comparison to the other surfaces and hence exhibits the sharpest peaks in the experimental spectra. In accordance with ab-initio band structure calculations this surface also displays, in addition to one

Evolution of unoccupied resonance during the synthesis of a silver dimer on Ag(111)

International Nuclear Information System (INIS)

Sperl, A; Kroeger, J; Berndt, R; Franke, A; Pehlke, E

2009-01-01

Silver dimers were fabricated on Ag(111) by single-atom manipulation using the tip of a cryogenic scanning tunnelling microscope. An unoccupied electronic resonance was observed to shift toward the Fermi level with decreasing atom-atom distance as monitored by spatially resolved scanning tunnelling spectroscopy. Density functional calculations were used to analyse the experimental observations and revealed that the coupling between the adsorbed atoms is predominantly direct rather than indirect via the Ag(111) substrate. While the substrate influence is small owing to the surface-projected sp band gap, the direct interaction is most likely due to the large extension of the p wave functions at the adsorbate atoms contributing to the resonance.

Expansion of Shockley stacking fault observed by scanning electron microscope and partial dislocation motion in 4H-SiC

Science.gov (United States)

Yamashita, Yoshifumi; Nakata, Ryu; Nishikawa, Takeshi; Hada, Masaki; Hayashi, Yasuhiko

2018-04-01

We studied the dynamics of the expansion of a Shockley-type stacking fault (SSF) with 30° Si(g) partial dislocations (PDs) using a scanning electron microscope. We observed SSFs as dark lines (DLs), which formed the contrast at the intersection between the surface and the SSF on the (0001) face inclined by 8° from the surface. We performed experiments at different electron-beam scanning speeds, observing magnifications, and irradiation areas. The results indicated that the elongation of a DL during one-frame scanning depended on the time for which the electron beam irradiated the PD segment in the frame of view. From these results, we derived a formula to express the velocity of the PD using the elongation rate of the corresponding DL during one-frame scanning. We also obtained the result that the elongation velocity of the DL was not influenced by changing the direction in which the electron beam irradiates the PD. From this result, we deduced that the geometrical kink motion of the PD was enhanced by diffusing carriers that were generated by the electron-beam irradiation.

Occupied and unoccupied electronic structures of an L-cysteine film studied by core-absorption and resonant photoelectron spectroscopies

Science.gov (United States)

Kamada, M.; Hideshima, T.; Azuma, J.; Yamamoto, I.; Imamura, M.; Takahashi, K.

2016-04-01

Unoccupied and occupied electronic structures of an L-cysteine film have been studied by absorption and resonant photoelectron spectroscopies. Core absorptions at S-L, C-K, N-K, and O-K levels indicate that the lower unoccupied states are predominantly composed of oxygen-2p, carbon-2p, and sulfur-4s+3d orbitals, while higher unoccupied states may be attributed dominantly to nitrogen-np (n ≥ 3), oxygen-np (n ≥ 3), and sulfur-ns+md (n ≥ 4, m ≥ 3) orbitals. Resonant photoelectron spectra at S-L23 and O-K levels indicate that the highest occupied state is originated from sulfur-3sp orbitals, while oxygen-2sp orbitals contribute to the deeper valence states. The delocalization lifetimes of the oxygen-1s and sulfur-2p excited states are estimated from a core-hole clock method to be about 9 ± 1 and 125 ± 25 fs, respectively.

Occupied and unoccupied electronic structures of an L-cysteine film studied by core-absorption and resonant photoelectron spectroscopies

Energy Technology Data Exchange (ETDEWEB)

Kamada, M., E-mail: kamada@cc.saga-u.ac.jp; Hideshima, T.; Azuma, J.; Yamamoto, I.; Imamura, M.; Takahashi, K. [Synchrotron Light Application Center, Saga University, Honjo 1, Saga 840-8502 (Japan)

2016-04-15

Unoccupied and occupied electronic structures of an L-cysteine film have been studied by absorption and resonant photoelectron spectroscopies. Core absorptions at S-L, C-K, N-K, and O-K levels indicate that the lower unoccupied states are predominantly composed of oxygen-2p, carbon-2p, and sulfur-4s+3d orbitals, while higher unoccupied states may be attributed dominantly to nitrogen-np (n ≥ 3), oxygen-np (n ≥ 3), and sulfur-ns+md (n ≥ 4,  m ≥ 3) orbitals. Resonant photoelectron spectra at S-L{sub 23} and O-K levels indicate that the highest occupied state is originated from sulfur-3sp orbitals, while oxygen-2sp orbitals contribute to the deeper valence states. The delocalization lifetimes of the oxygen-1s and sulfur-2p excited states are estimated from a core-hole clock method to be about 9 ± 1 and 125 ± 25 fs, respectively.

Unoccupied electronic state of delafossite-type PdCoO2 single crystal probed using inverse photoemission spectroscopy

International Nuclear Information System (INIS)

Higuchi, Tohru; Tsukamoto, Takeyo; Hasegawa, Masashi; Tanaka, Masayuki; Takei, Humihiko; Shin, Shik

2004-01-01

The unoccupied electronic state of delafossite-type PdCoO 2 has been studied using inverse-photoemission spectroscopy (IPES). The Fermi edge and the unoccupied density-of-state (DOS) at the Fermi level (E F ) are not observed in the IPES spectrum measured at the incidence electron energy (E K ) of 100 eV, which corresponds to the Cooper minimum of Pd 4d. The finite DOS at E F is observed in the IPES spectra measured at the lower E K , which the ionization cross section of Pd 4d increases. These findings indicate that the Pd 4d electron is closely related to the low electrical resistivity of PdCoO 2 . (author)

Appearance of the minority dz2 surface state and disappearance of the image-potential state: Criteria for clean Fe(001)

Science.gov (United States)

Eibl, Christian; Schmidt, Anke B.; Donath, Markus

2012-10-01

The unoccupied surface electronic structure of clean and oxidized Fe(001) was studied with spin-resolved inverse photoemission and target current spectroscopy. For the clean surface, we detected a dz2 surface state with minority spin character just above the Fermi level, while the image-potential surface state disappears. The opposite is observed for the ordered p(1×1)O/Fe(001) surface: the dz2-type surface state is quenched, while the image-potential state shows up as a pronounced feature. This behavior indicates enhanced surface reflectivity at the oxidized surface. The appearance and disappearance of specific unoccupied surface states prove to be decisive criteria for a clean Fe(001) surface. In addition, enhanced spin asymmetry in the unoccupied states is observed for the oxidized surface. Our results have implications for the use of clean and oxidized Fe(001) films as spin-polarization detectors.

Nanoscale measurements of unoccupied band dispersion in few-layer graphene.

Science.gov (United States)

Jobst, Johannes; Kautz, Jaap; Geelen, Daniël; Tromp, Rudolf M; van der Molen, Sense Jan

2015-11-26

The properties of any material are fundamentally determined by its electronic band structure. Each band represents a series of allowed states inside a material, relating electron energy and momentum. The occupied bands, that is, the filled electron states below the Fermi level, can be routinely measured. However, it is remarkably difficult to characterize the empty part of the band structure experimentally. Here, we present direct measurements of unoccupied bands of monolayer, bilayer and trilayer graphene. To obtain these, we introduce a technique based on low-energy electron microscopy. It relies on the dependence of the electron reflectivity on incidence angle and energy and has a spatial resolution ∼10 nm. The method can be easily applied to other nanomaterials such as van der Waals structures that are available in small crystals only.

Linked-cluster formulation of electron-hole interaction kernel in real-space representation without using unoccupied states.

Science.gov (United States)

Bayne, Michael G; Scher, Jeremy A; Ellis, Benjamin H; Chakraborty, Arindam

2018-05-21

Electron-hole or quasiparticle representation plays a central role in describing electronic excitations in many-electron systems. For charge-neutral excitation, the electron-hole interaction kernel is the quantity of interest for calculating important excitation properties such as optical gap, optical spectra, electron-hole recombination and electron-hole binding energies. The electron-hole interaction kernel can be formally derived from the density-density correlation function using both Green's function and TDDFT formalism. The accurate determination of the electron-hole interaction kernel remains a significant challenge for precise calculations of optical properties in the GW+BSE formalism. From the TDDFT perspective, the electron-hole interaction kernel has been viewed as a path to systematic development of frequency-dependent exchange-correlation functionals. Traditional approaches, such as MBPT formalism, use unoccupied states (which are defined with respect to Fermi vacuum) to construct the electron-hole interaction kernel. However, the inclusion of unoccupied states has long been recognized as the leading computational bottleneck that limits the application of this approach for larger finite systems. In this work, an alternative derivation that avoids using unoccupied states to construct the electron-hole interaction kernel is presented. The central idea of this approach is to use explicitly correlated geminal functions for treating electron-electron correlation for both ground and excited state wave functions. Using this ansatz, it is derived using both diagrammatic and algebraic techniques that the electron-hole interaction kernel can be expressed only in terms of linked closed-loop diagrams. It is proved that the cancellation of unlinked diagrams is a consequence of linked-cluster theorem in real-space representation. The electron-hole interaction kernel derived in this work was used to calculate excitation energies in many-electron systems and results

Pinning of fullerene lowest unoccupied molecular orbital edge at the interface with standing up copper phthalocyanine

International Nuclear Information System (INIS)

Wang, Chenggong; Irfan, Irfan; Turinske, Alexander J.; Gao, Yongli

2012-01-01

The electronic structure evolution of interfaces of fullerene (C 60 ) with copper phthalocyanine (CuPc) on highly oriented pyrolitic graphite (HOPG) and on native silicon oxide has been investigated with ultra-violet photoemission spectroscopy and inverse photoemission spectroscopy. The lowest unoccupied molecular orbital edge of C 60 was found to be pinned at the interface with CuPc on SiO 2 . A substantial difference in the electron affinity of CuPc on the two substrates was observed as the orientation of CuPc is lying flat on HOPG and standing up on SiO 2 . The ionization potential and electron affinity of C 60 were not affected by the orientation of CuPc due to the spherical symmetry of C 60 molecules. We observed band bending in C 60 on the standing-up orientation of CuPc molecules, while the energy levels of C 60 on the flat lying orientation of CuPc molecules were observed to be flat. - Highlights: ► Orientation of copper phthalocyanine (CuPc) on ordered graphite and silicon oxide. ► Pinning of lowest unoccupied molecular orbital edge of C60 to the Fermi level on CuPc. ► No C60 pinning or band bending was observed on flat laying CuPc. ► Results are useful for organic photovoltaic and organic light emitting diode research.

Morphology of single Shockley-type stacking faults generated by recombination enhanced dislocation glide in 4H-SiC

Science.gov (United States)

Matsuhata, Hirofumi; Sekiguchi, Takashi

2018-04-01

Morphology of single Shockley-type stacking faults (SFs) generated by recombination enhanced dislocation glide (REDG) in 4H-SiC are discussed and analysed. A complete set of the 12 different dissociated states of basal-plane dislocation loops is obtained using the crystallographic space group operations. From this set, six different double rhombic-shaped SFs are derived. These tables indicate the rules that connect shapes of SFs with the locations of partial dislocations having different core structures, the positions of slip planes in a unit cell, and the Burgers vectors of partial dislocations. We applied these tables for the analysis of SFs generated by the REDG effect reported in the past articles. Shapes, growing process of SFs and perfect dislocations for origins of SFs were well analysed systematically.

Occupied and unoccupied orbitals of C{sub 60} and C{sub 70} probed with C 1s emission and absorption

Energy Technology Data Exchange (ETDEWEB)

Carlisle, J.A.; Terminello, L.J.; Hudson, E.A. [Lawrence Berkeley National Lab., CA (United States)] [and others

1997-04-01

The aim of this work is to characterize the orbital structure of the fullerenes, and to pursue its evolution from a cluster to the infinite solid. For obtaining a complete picture of the electronic structure the authors compare a variety of experimental techniques, i.e. photoemission and core level emission for occupied orbitals and inverse photoemission and core level absorption for unoccupied orbitals. Their experimental results focus on optical probes involving the C 1s core level, i.e. absorption via transitions from the C 1s level into unoccupied {pi}* and {sigma}* orbitals and emission involving transitions from occupied orbitals into a C 1s hole. Due to the simplicity of the C 1s level there exist clear selection rules. For example, only transitions to and from orbitals with p-character are dipole-allowed. These results on the p-projected density of states are compared with inverse photoemission and photoemission results, where the selection rules are less definitive. In addition, a first-principles quasiparticle calculation of the density of states is used to assign the orbital features. The spectra from C{sub 60} and C{sub 70} are still far from their infinite analog, i.e., graphite, which is also measured with the same techniques. In order to determine the effect of electron transfer onto C{sub 60}, as in superconducting alkali fullerides, the authors are studying resonant emission of C{sub 60}. An electron is placed in the lowest unoccupied molecular orbital (LUMO) by optical absorption from the C 1s level and the C 1s emission detected in the presence of this spectator electron.

Investigation of the electron dynamics at the PTCDA/Ag(111)-interface; Untersuchung der Elektronendynamik an der PTCDA-Ag (111) - Grenzflaeche

Energy Technology Data Exchange (ETDEWEB)

Schwalb, Christian

2008-12-17

In this work the electron dynamics at the PTCDA/Ag(111) interface have been studied with time- and angleresolved Two-photon photoemission (2PPE) as well as time-resolved photoluminescence (PL). The first part of this work concentrates on the characterization of an unoccupied electronic state, that develops 0.6 eV above the Fermi level due to the adsorption of the PTCDA molecules, whereas the shockley surface state of the clean surface vanishes. The measurements clearly identify this state as an interface state that is located between the metal surface and the first layer of the molecules. Dispersion measurements yield an effective mass of this state of 0.39 m{sub e} at the Gamma-point and show backfolding at the zone boundaries of the rectangular PTCDA unit cell. Time-resolved measurements show a surprisingly short lifetime of t=54 fs, clearly indicating a strong coupling of the state with the metal. This behaviour can be explained by a shift of the shockley surface state. This for the clean Ag(111)-surface normally occupied state shifts above the Fermi level because of the highly polarizable PTCDA molecules. Calculations with a one dimensional model potential support this interpretation. Angleresolved lifetime measurements as a function of parallel momentum show a correlation of the decay dynamics of the interface state with the measured bandstructure. The observed drop of the lifetime for larger parallel momentum is significantly smaller as expected for the pure shockley state. This behaviour can be explained due to a hybridisation of the shockley state with the LUMO+1 of the first PTCDA monolayer for k parallel >>0. The second part of this work deals with the intramolecular excitation at the PTCDA/Ag(111) interface after excitation with laser pulses with 2.33 eV and 4.66 eV photon energy. Time-resolved photoluminescence measurements show a strong rise in the PL-lifetime as a function of PTCDA coverage, that can be explained by an increase in the crystallinity of

Simplified Space Conditioning in Low-Load Homes: Results from Pittsburgh, Pennsylvania, New Construction Unoccupied Test House

Energy Technology Data Exchange (ETDEWEB)

Poerschke, A.; Stecher, D.

2014-06-01

Field testing was performed in a new construction unoccupied test house in Pittsburgh, Pennsylvania. Four air-based heating, ventilation, and air conditioning distribution systems--a typical airflow ducted system to the bedrooms, a low airflow ducted system to the bedrooms, a system with transfer fans to the bedrooms, and a system with no ductwork to the bedrooms--were evaluated during heating, cooling, and midseason conditions. The relative ability of each system was assessed with respect to relevant Air Conditioning Contractors of America and ASHRAE standards for house temperature uniformity and stability, respectively.

Simplified Space Conditioning in Low-Load Homes: Results from Pittsburgh, Pennsylvania, New Construction Unoccupied Test House

Energy Technology Data Exchange (ETDEWEB)

Poerschke, Andrew [IBACOS, Inc., Pittsburgh, PA (United States); Stecher, Dave [IBACOS, Inc., Pittsburgh, PA (United States)

2014-06-01

Field testing was performed in a new construction unoccupied test house in Pittsburgh, PA. Four air-based heating, ventilation, and air conditioning distribution systems—a typical airflow ducted system to the bedrooms, a low airflow ducted system to the bedrooms, a system with transfer fans to the bedrooms, and a system with no ductwork to the bedrooms—were evaluated during heating, cooling, and midseason conditions. The relative ability of each system was assessed with respect to relevant Air Conditioning Contractors of America and ASHRAE standards for house temperature uniformity and stability, respectively.

Principle and application of low energy inverse photoemission spectroscopy: A new method for measuring unoccupied states of organic semiconductors

Energy Technology Data Exchange (ETDEWEB)

Yoshida, Hiroyuki, E-mail: hyoshida@chiba-u.jp

2015-10-01

Highlights: • Principle of low energy inverse photoemission spectroscopy is described. • Instruments including electron sources and photon detectors are shown. • Recent results about organic devices and fundamental studies are reviewed. • Electron affinities of typical organic semiconductors are compiled. - Abstract: Information about the unoccupied states is crucial to both fundamental and applied physics of organic semiconductors. However, there were no available experimental methods that meet the requirement of such research. In this review, we describe a new experimental method to examine the unoccupied states, called low-energy inverse photoemission spectroscopy (LEIPS). An electron having the kinetic energy lower than the damage threshold of organic molecules is introduced to a sample film, and an emitted photon in the near-ultraviolet range is detected with high resolution and sensitivity. Unlike the previous inverse photoemission spectroscopy, the sample damage is negligible and the overall resolution is a factor of two improved to 0.25 eV. Using LEIPS, electron affinity of organic semiconductor can be determined with the same precision as photoemission spectroscopy for ionization energy. The instruments including an electron source and photon detectors as well as application to organic semiconductors are presented.

Principle and application of low energy inverse photoemission spectroscopy: A new method for measuring unoccupied states of organic semiconductors

International Nuclear Information System (INIS)

Yoshida, Hiroyuki

2015-01-01

Highlights: • Principle of low energy inverse photoemission spectroscopy is described. • Instruments including electron sources and photon detectors are shown. • Recent results about organic devices and fundamental studies are reviewed. • Electron affinities of typical organic semiconductors are compiled. - Abstract: Information about the unoccupied states is crucial to both fundamental and applied physics of organic semiconductors. However, there were no available experimental methods that meet the requirement of such research. In this review, we describe a new experimental method to examine the unoccupied states, called low-energy inverse photoemission spectroscopy (LEIPS). An electron having the kinetic energy lower than the damage threshold of organic molecules is introduced to a sample film, and an emitted photon in the near-ultraviolet range is detected with high resolution and sensitivity. Unlike the previous inverse photoemission spectroscopy, the sample damage is negligible and the overall resolution is a factor of two improved to 0.25 eV. Using LEIPS, electron affinity of organic semiconductor can be determined with the same precision as photoemission spectroscopy for ionization energy. The instruments including an electron source and photon detectors as well as application to organic semiconductors are presented.

Nature of the surface states at the single-layer graphene/Cu(111) and graphene/polycrystalline-Cu interfaces

NARCIS (Netherlands)

Pagliara, S.; Tognolini, S.; Bignardi, L.; Galimberti, G.; Achilli, S.; Trioni, M. I.; van Dorp, W. F.; Ocelik, V.; Rudolf, P.; Parmigiani, F.

2015-01-01

Single-layer graphene supported on a metal surface has shown remarkable properties relevant for novel electronic and optoelectronic devices. However, the nature of the electronic states derived from unoccupied surface states and quantum well states, lying in the real-space gap between the graphene

Minority carrier lifetime in mid-wavelength infrared InAs/InAsSb superlattices: Photon recycling and the role of radiative and Shockley-Read-Hall recombination mechanisms

International Nuclear Information System (INIS)

Höglund, L.; Ting, D. Z.; Soibel, A.; Fisher, A.; Khoshakhlagh, A.; Hill, C. J.; Keo, S.; Gunapala, S. D.

2014-01-01

The influence of radiative recombination on the minority carrier lifetime in mid-wavelength InAs/InAsSb superlattices was investigated. From the lifetime's dependence on temperature, photon recycling, and carrier concentration, it was demonstrated that radiative lifetime dominates for carrier concentrations >5 × 10 14  cm −3 , and Shockley-Read-Hall recombination starts to dominate the minority carrier lifetime for carrier concentrations <5 × 10 14  cm −3 . An observed increase of the minority carrier lifetime with increasing superlattice thickness was attributed to photon recycling, and good agreement between measured and theoretical values of the photon recycling factor was obtained

Neutralizing trapped electrons on the hydrogenated surface of a diamond amplifier

Directory of Open Access Journals (Sweden)

Xiangyun Chang

2012-01-01

Full Text Available We discuss our investigation of electron trapping in a diamond amplifier (DA. Our previous work demonstrated that some electrons reaching the DA’s hydrogenated surface are not emitted. The state and the removal of these electrons is important for DA applications. We found that these stopped electrons are trapped, and cannot be removed by a strong reversed-polarity electric field; to neutralize this surface charge, holes must be sent to the hydrogenated surface to recombine with the trapped electrons through the Shockley-Read-Hall surface-recombination mechanism. We measured the time taken for such recombination on the hydrogenated surface, viz. the recombination time, as less than 5 ns, limited by the resolution of our test system. With this measurement, we demonstrated that DA could be operated in an rf cavity with frequency of a few hundred megahertz.

Orbital character of O-2p unoccupied states near the Fermi level in CrO2

International Nuclear Information System (INIS)

Stagarescu, C. B.; Su, X.; Eastman, D. E.; Altmann, K. N.; Himpsel, F. J.; Gupta, A.

2000-01-01

The orbital character, orientation, and magnetic polarization of the O-2p unoccupied states near the Fermi level (E F ) in CrO 2 was determined using polarization-dependent x-ray absorption spectroscopy and x-ray magnetic circular dichroism from high-quality, single-crystal films. A sharp peak observed just above E F is excited only by the electric-field vector (E) normal to the tetragonal c axis, characteristic of a narrow band (≅0.7 eV bandwidth) constituted from O-2p orbitals perpendicular to c (O-2p y ) hybridized with Cr 3d xz-yz t 2g states. By comparison with band-structure and configuration-interaction cluster calculations our results support a model of CrO 2 as a half-metallic ferromagnet with large exchange-splitting energy (Δ exch-split ≅3.0 eV) and substantial correlation effects. (c) 2000 The American Physical Society

Surface Floating 2D Bands in Layered Nonsymmorphic Semimetals: ZrSiS and Related Compounds

Energy Technology Data Exchange (ETDEWEB)

Topp, Andreas; Queiroz, Raquel; Grüneis, Andreas; Müchler, Lukas; Rost, Andreas W.; Varykhalov, Andrei; Marchenko, Dmitry; Krivenkov, Maxim; Rodolakis, Fanny; McChesney, Jessica L.; Lotsch, Bettina V.; Schoop, Leslie M.; Ast, Christian R.

2017-12-01

In this work, we present a model of the surface states of nonsymmorphic semimetals. These are derived from surface mass terms that lift the high degeneracy imposed in the band structure by the nonsymmorphic bulk symmetries. Reflecting the reduced symmetry at the surface, the bulk bands are strongly modified. This leads to the creation of two-dimensional floating bands, which are distinct from Shockley states, quantum well states or topologically protected surface states. We focus on the layered semimetal ZrSiS to clarify the origin of its surface states. We demonstrate an excellent agreement between DFT calculations and ARPES measurements and present an effective four-band model in which similar surface bands appear. Finally, we emphasize the role of the surface chemical potential by comparing the surface density of states in samples with and without potassium coating. Our findings can be extended to related compounds and generalized to other crystals with nonsymmorphic symmetries.

Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

DEFF Research Database (Denmark)

García Lastra, Juan Maria; Cook, P. L.; Himpsel, F. J.

2010-01-01

Porphyrins are widely used as dye molecules in solar cells. Knowing the energies of their frontier orbitals is crucial for optimizing the energy level structure of solar cells. We use near edge x-ray absorption fine structure (NEXAFS) spectroscopy to obtain the energy of the lowest unoccupied...... molecular orbital (LUMO) with respect to the N-1s core level of the molecule. A systematic energy shift of the N-1s to LUMO transition is found along a series of 3d metal octaethylporphyrins and explained by density functional theory. It is mainly due to a shift of the N-1s level rather than a shift...

Influence of basal-plane dislocation structures on expansion of single Shockley-type stacking faults in forward-current degradation of 4H-SiC p-i-n diodes

Science.gov (United States)

Hayashi, Shohei; Yamashita, Tamotsu; Senzaki, Junji; Miyazato, Masaki; Ryo, Mina; Miyajima, Masaaki; Kato, Tomohisa; Yonezawa, Yoshiyuki; Kojima, Kazutoshi; Okumura, Hajime

2018-04-01

The origin of expanded single Shockley-type stacking faults in forward-current degradation of 4H-SiC p-i-n diodes was investigated by the stress-current test. At a stress-current density lower than 25 A cm-2, triangular stacking faults were formed from basal-plane dislocations in the epitaxial layer. At a stress-current density higher than 350 A cm-2, both triangular and long-zone-shaped stacking faults were formed from basal-plane dislocations that converted into threading edge dislocations near the interface between the epitaxial layer and the substrate. In addition, the conversion depth of basal-plane dislocations that expanded into the stacking fault was inside the substrate deeper than the interface. These results indicate that the conversion depth of basal-plane dislocations strongly affects the threshold stress-current density at which the expansion of stacking faults occurs.

Efficiency limit of solar cells with index-near-zero photon management layers

Energy Technology Data Exchange (ETDEWEB)

Kirk, A.P.

2017-05-15

As single-junction solar cells saturate in efficiency, the topic of photon management has generated interest in the long running quest to exceed the Shockley-Queisser efficiency limit. While a mirror applied to the backside of a solar cell has proven its benefit as a photon management layer in record setting devices that fall within the Shockley-Queisser limit, it has been proposed that a new type of photon management layer – a transparent index-near-zero (INZ) material – applied to the top surface of a solar cell will allow it to finally exceed the Shockley-Queisser limit. INZ layers – and their influence on solar cell current density, open circuit voltage, and power conversion efficiency – are analyzed. By considering the principle of detailed balance, Snell's law, and the role that entropy plays, it is shown that INZ layers do not allow a solar cell to exceed the Shockley-Queisser efficiency limit. At best, a solar cell with an INZ layer would have the same Shockley-Queisser limiting efficiency as a conventional solar cell tracked under a direct solar spectrum (direct beam radiation only), yet would suffer diminished efficiency under a global solar spectrum (direct beam plus diffuse light) due to the presence of an external critical acceptance angle.

Efficiency limit of solar cells with index-near-zero photon management layers

International Nuclear Information System (INIS)

Kirk, A.P.

2017-01-01

As single-junction solar cells saturate in efficiency, the topic of photon management has generated interest in the long running quest to exceed the Shockley-Queisser efficiency limit. While a mirror applied to the backside of a solar cell has proven its benefit as a photon management layer in record setting devices that fall within the Shockley-Queisser limit, it has been proposed that a new type of photon management layer – a transparent index-near-zero (INZ) material – applied to the top surface of a solar cell will allow it to finally exceed the Shockley-Queisser limit. INZ layers – and their influence on solar cell current density, open circuit voltage, and power conversion efficiency – are analyzed. By considering the principle of detailed balance, Snell's law, and the role that entropy plays, it is shown that INZ layers do not allow a solar cell to exceed the Shockley-Queisser efficiency limit. At best, a solar cell with an INZ layer would have the same Shockley-Queisser limiting efficiency as a conventional solar cell tracked under a direct solar spectrum (direct beam radiation only), yet would suffer diminished efficiency under a global solar spectrum (direct beam plus diffuse light) due to the presence of an external critical acceptance angle.

Efficiency limit of solar cells with index-near-zero photon management layers

Science.gov (United States)

Kirk, A. P.

2017-05-01

As single-junction solar cells saturate in efficiency, the topic of photon management has generated interest in the long running quest to exceed the Shockley-Queisser efficiency limit. While a mirror applied to the backside of a solar cell has proven its benefit as a photon management layer in record setting devices that fall within the Shockley-Queisser limit, it has been proposed that a new type of photon management layer - a transparent index-near-zero (INZ) material - applied to the top surface of a solar cell will allow it to finally exceed the Shockley-Queisser limit. INZ layers - and their influence on solar cell current density, open circuit voltage, and power conversion efficiency - are analyzed. By considering the principle of detailed balance, Snell's law, and the role that entropy plays, it is shown that INZ layers do not allow a solar cell to exceed the Shockley-Queisser efficiency limit. At best, a solar cell with an INZ layer would have the same Shockley-Queisser limiting efficiency as a conventional solar cell tracked under a direct solar spectrum (direct beam radiation only), yet would suffer diminished efficiency under a global solar spectrum (direct beam plus diffuse light) due to the presence of an external critical acceptance angle.

Ultrafast Optical Excitation of a Persistent Surface-State Population in the Topological Insulator Bi2Se3

Energy Technology Data Exchange (ETDEWEB)

Sobota, Jonathan

2012-03-14

Using femtosecond time- and angle-resolved photoemission spectroscopy, we investigated the nonequilibrium dynamics of the topological insulator Bi{sub 2}Se{sub 3}. We studied p-type Bi{sub 2}Se{sub 3}, in which the metallic Dirac surface state and bulk conduction bands are unoccupied. Optical excitation leads to a meta-stable population at the bulk conduction band edge, which feeds a nonequilibrium population of the surface state persisting for >10 ps. This unusually long-lived population of a metallic Dirac surface state with spin texture may present a channel in which to drive transient spin-polarized currents.

Novel ion-molecular surface reaction to result in CH3 adsorbates on (111) surface of chemical vapor deposition diamond from ethane and surface anionic sites

International Nuclear Information System (INIS)

Komatsu, Shojiro; Okada, Katsuyuki; Shimizu, Yoshiki; Moriyoshi, Yusuke

2001-01-01

The existence of CH 3 adsorbates on (111) surface of chemical vapor deposited diamond, which was observed by scanning tunneling microscopy, was explained by the following S N 2 (bimolecular, substitutional, and nucleophilic) type surface reaction; C(s) - +C 2 H 6 ->C(s)-CH 3 +CH 3 - , where C(s) denotes a surface carbon atom. The activation energy was estimated to be 36.78 kcal/mol and the reaction proved to be exothermic with the enthalpy change of -9.250 kcal/mol, according to ab initio molecular orbital calculations at MP2/3-21+G * //RHF/3-21G * level; this result is consistent with typical substrate temperatures, namely about 900 degree C, for chemical vapor deposition of diamond. Charge transfer from the highest occupied molecular orbital of the surface anionic site to the lowest unoccupied molecular orbital of ethane, that is antibonding at the CH 3 - CH 3 bond, has been clearly visualized. A characteristic configuration of an ethane molecule which is associated with an anionic vacant site C(s) - on hydrogenated (111) surface of diamond was also found. [copyright] 2001 American Institute of Physics

Asymptotic and numerical prediction of current-voltage curves for an organic bilayer solar cell under varying illumination and comparison to the Shockley equivalent circuit

KAUST Repository

Foster, J. M.

2013-01-01

In this study, a drift-diffusion model is used to derive the current-voltage curves of an organic bilayer solar cell consisting of slabs of electron acceptor and electron donor materials sandwiched together between current collectors. A simplified version of the standard drift-diffusion equations is employed in which minority carrier densities are neglected. This is justified by the large disparities in electron affinity and ionisation potential between the two materials. The resulting equations are solved (via both asymptotic and numerical techniques) in conjunction with (i) Ohmic boundary conditions on the contacts and (ii) an internal boundary condition, imposed on the interface between the two materials, that accounts for charge pair generation (resulting from the dissociation of excitons) and charge pair recombination. Current-voltage curves are calculated from the solution to this model as a function of the strength of the solar charge generation. In the physically relevant power generating regime, it is shown that these current-voltage curves are well-approximated by a Shockley equivalent circuit model. Furthermore, since our drift-diffusion model is predictive, it can be used to directly calculate equivalent circuit parameters from the material parameters of the device. © 2013 AIP Publishing LLC.

Carrier dynamics and surface vibration-assisted Auger recombination in porous silicon

Science.gov (United States)

Zakar, Ammar; Wu, Rihan; Chekulaev, Dimitri; Zerova, Vera; He, Wei; Canham, Leigh; Kaplan, Andrey

2018-04-01

Excitation and recombination dynamics of the photoexcited charge carriers in porous silicon membranes were studied using a femtosecond pump-probe technique. Near-infrared pulses (800 nm, 60 fs) were used for the pump while, for the probe, we employed different wavelengths in the range between 3.4 and 5 μ m covering the medium wavelength infrared range. The data acquired in these experiments consist of simultaneous measurements of the transmittance and reflectance as a function of the delay time between the pump and probe for different pump fluences and probe wavelengths. To evaluate the results, we developed an optical model based on the two-dimensional Maxwell-Garnett formula, incorporating the free-carrier Drude contribution and nonuniformity of the excitation by the Wentzel-Kramers-Brillouin model. This model allowed the retrieval of information about the carrier density as a function of the pump fluence, time, and wavelength. The carrier density data were analyzed to reveal that the recombination dynamics is governed by Shockley-Read-Hall and Auger processes, whereas the diffusion has an insignificant contribution. We show that, in porous silicon samples, the Auger recombination process is greatly enhanced at the wavelength corresponding to the infrared-active vibrational modes of the molecular impurities on the surface of the pores. This observation of surface-vibration-assisted Auger recombination is not only for porous silicon in particular, but for low-dimension and bulk semiconductors in general. We estimate the time constants of Shockley-Read-Hall and Auger processes, and demonstrate their wavelength dependence for the excited carrier density in the range of 1018-10191 /cm3 . We demonstrate that both processes are enhanced by up to three orders of magnitude with respect to the bulk counterpart. In addition, we provide a plethora of the physical parameters evaluated from the experimental data, such as the dielectric function and its dependence on the

Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface

Energy Technology Data Exchange (ETDEWEB)

Korytar, Richard; Pruneda, Miguel; Ordejon, Pablo; Lorente, Nicolas [Centre d' Investigacio en Nanociencia i Nanotecnologia (CSIC-ICN), Campus de la UAB, E-08193 Bellaterra (Spain); Junquera, Javier, E-mail: rkorytar@cin2.e [Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada, Universidad de Cantabria, E-39005 Santander (Spain)

2010-09-29

We have adapted the maximally localized Wannier function approach of Souza et al (2002 Phys. Rev. B 65 035109) to the density functional theory based SIESTA code (Soler et al 2002 J. Phys.: Condens. Mater. 14 2745) and applied it to the study of Co substitutional impurities in bulk copper as well as to the Cu(111) surface. In the Co impurity case, we have reduced the problem to the Co d-electrons and the Cu sp-band, permitting us to obtain an Anderson-like Hamiltonian from well defined density functional parameters in a fully orthonormal basis set. In order to test the quality of the Wannier approach to surfaces, we have studied the electronic structure of the Cu(111) surface by again transforming the density functional problem into the Wannier representation. An excellent description of the Shockley surface state is attained, permitting us to be confident in the application of this method to future studies of magnetic adsorbates in the presence of an extended surface state.

Density functional theory, comparative vibrational spectroscopic studies, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis of Linezolid

Science.gov (United States)

Rajalakshmi, K.; Gunasekaran, S.; Kumaresan, S.

2015-06-01

The Fourier transform infrared spectra and Fourier transform Raman spectra of Linezolid have been recorded in the regions 4,000-400 and 4,000-100 cm-1, respectively. Utilizing the observed Fourier transform infrared spectra and Fourier transform Raman spectra data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory with 6-31G(d,p), 6-311G(d,p) and M06-2X/6-31G(d,p) levels. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of Linezolid is reported. Mulliken's net charges have also been calculated. Ultraviolet-visible spectrum of the title molecule has also been calculated using time-dependent density functional method. Besides, molecular electrostatic potential, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis and several thermodynamic properties have been performed by the density functional theoretical method.

Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111)

International Nuclear Information System (INIS)

Romaner, L; Nabok, D; Puschnig, P; Ambrosch-Draxl, C; Zojer, E

2009-01-01

A thorough understanding of the adsorption of molecules on metallic surfaces is a crucial prerequisite for the development and improvement of functionalized materials. A prominent representative within the class of π-conjugated molecules is 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) which, adsorbed on the Ag(111), Au(111) or Cu(111) surfaces, shows characteristic trends for work-function modification, alignment of molecular levels with the substrate Fermi energy and binding distances. We carried out density functional theory (DFT) calculations to investigate to what extent these trends can be rationalized on a theoretical basis. We used different density functionals (DF) including a fully non-local van der Waals (vdW) DF capable of describing dispersion interactions. We show that, rather independent of the DF, the calculations yield level alignments and work-function modifications consistent with ultra-violet photoelectron spectroscopy when the monolayer is placed onto the surfaces at the experimental distances (as determined from x-ray standing wave experiments). The lowest unoccupied molecular orbital is occupied on the Ag and Cu surfaces, whereas it remains unoccupied on the Au surface. Simultaneously, the work function increases for Ag but decreases for Cu and Au. Adsorption distances and energies, on the other hand, depend very sensitively on the choice of the DF. While calculations in the local density approximation bind the monolayer consistently with the experimental trends, the generalized gradient approximation in several flavors fails to reproduce realistic distances and energies. Calculations employing the vdW-DF reveal that substantial bonding contributions arise from dispersive interactions. They yield reasonable binding energies but larger binding distances than the experiments.

Surface-state mediated three-adsorbate interaction: exact and numerical results and simple asymptotic expression

International Nuclear Information System (INIS)

Hyldgaard, Per; Einstein, T.L.

2003-01-01

The interaction energy of three adsorbates on a surface consists of the sum of the three-pair interactions plus a trio contribution produced primarily by interference of electrons which traverse the entire perimeter, d 123 , of the three-adsorbate cluster. Here, we investigate this three-adatom interaction when mediated by the isotropic Shockley surface-state band found on noble-metal (1 1 1) surfaces, extending work on pair interactions. Our experimentally testable result depends on the s-wave phase-shift, characterizing the standing-wave patterns seen in scanning-tunneling microscopy (STM) images. Compared with the adsorbate-pair interactions, and in contrast to bulk-mediated interactions, the trio contribution exhibits a slightly weaker amplitude and a slightly faster asymptotic envelope decay, d 123 -5/2 . It also has a different but well-defined oscillation period dependent on d 123 and little dependence on the shape of the cluster. We finally compare the asymptotic description with exact model calculations assuming short-range interactions, which are viable even in the non-asymptotic range (when not outweighed by bulk-mediated interactions)

PbSe quantum well mid-infrared vertical external cavity surface emitting laser on Si-substrates

Science.gov (United States)

Fill, M.; Khiar, A.; Rahim, M.; Felder, F.; Zogg, H.

2011-05-01

Mid-infrared vertical external cavity surface emitting lasers based on PbSe/PbSrSe multi-quantum-well structures on Si-substrates are realized. A modular design allows growing the active region and the bottom Bragg mirror on two different Si-substrates, thus facilitating comparison between different structures. Lasing is observed from 3.3 to 5.1 μm wavelength and up to 52 °C heat sink temperature with 1.55 μm optical pumping. Simulations show that threshold powers are limited by Shockley-Read recombination with lifetimes as short as 0.1 ns. At higher temperatures, an additional threshold power increase occurs probably due to limited carrier diffusion length and carrier leakage, caused by an unfavorable band alignment.

Local secondary-electron emission spectra of graphite and gold surfaces obtained using the Scanning Probe Energy Loss Spectrometer (SPELS)

International Nuclear Information System (INIS)

Lawton, J J; Pulisciano, A; Palmer, R E

2009-01-01

Secondary-electron emission (SEE) spectra have been obtained with the Scanning Probe Energy Loss Spectrometer at a tip-sample distance of only 50 nm. Such short working distances are required for the best theoretical spatial resolution (<10 nm). The SEE spectra of graphite, obtained as a function of tip bias voltage, are shown to correspond to unoccupied states in the electronic band structure. The SEE spectra of thin gold films demonstrate the capability of identifying (carbonaceous) surface contamination with this technique.

Local secondary-electron emission spectra of graphite and gold surfaces obtained using the Scanning Probe Energy Loss Spectrometer (SPELS)

Energy Technology Data Exchange (ETDEWEB)

Lawton, J J; Pulisciano, A; Palmer, R E, E-mail: R.E.Palmer@bham.ac.u [Nanoscale Physics Research Laboratory, School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT (United Kingdom)

2009-11-25

Secondary-electron emission (SEE) spectra have been obtained with the Scanning Probe Energy Loss Spectrometer at a tip-sample distance of only 50 nm. Such short working distances are required for the best theoretical spatial resolution (<10 nm). The SEE spectra of graphite, obtained as a function of tip bias voltage, are shown to correspond to unoccupied states in the electronic band structure. The SEE spectra of thin gold films demonstrate the capability of identifying (carbonaceous) surface contamination with this technique.

Time-resolved two-photon photoemission at the Si(001)-surface. Hot electron dynamics and two-dimensional Fano resonance; Zeitaufgeloeste Zweiphotonen-Photoemission an der Si(001)-Oberflaeche. Dynamik heisser Elektronen und zweidimensionaler Fano-Effekt

Energy Technology Data Exchange (ETDEWEB)

Eickhoff, Christian

2010-10-27

By combining ultrafast laser excitation with energy-, angle- and time-resolved twophoton photoemission (2PPE), the electronic properties of bulk silicon and the Si(001) surface are investigated in this thesis. A custom-built laser- and UHV-systemequipped with a display type 2D-CCD-detector gives new insight into the relaxation dynamics of excited carriers on a femtosecond timescale. The bandgap between occupied valence bands and unoccupied conduction bands characteristically influences the dynamics of excited electrons in the bulk, as well as in surface states and resonances. For the electron-phonon interaction this leads to the formation of a bottleneck during the relaxation of hot electrons in the conduction band, which maintains the elevated electronic temperature for several picoseconds. During relaxation, excited electrons also scatter from the conduction band into the unoccupied dangling-bond surface state D{sub down}. Depending on the excitation density this surface recombination is dominated by electron-electron- or electron-phonon scattering. The relaxation of the carriers in the D{sub down}-band is again slowed down by the formation of a bottleneck in electron-phonon coupling. Furthermore, the new laser system has allowed detection of the Rydberg-like series of image-potential resonances on the Si(001)-surface. It is shown that the lifetime of these image-potential resonances in front of the semiconducting surface exhibits the same behavior as those in front of metallic surfaces. Moreover the electron-phonon coupling in the first image-potential resonance was investigated and compared to the D{sub down}-surface state. For the first time, Fano-type lineprofiles are demonstrated and analyzed in a 2PPEprocess on a surface. Tuning the photon energy of the pump-laser across the resonance between the occupied dangling-bond state D{sub up}, and the unoccupied image-potential resonance n=1, reveals a clear intensity variation that can be successfully described

Theoretical study of cathode surfaces and high-temperature superconductors

Science.gov (United States)

Mueller, Wolfgang

1995-01-01

Calculations are presented for the work functions of BaO on W, Os, Pt, and alloys of Re-W, Os-W, and Ir-W that are in excellent agreement with experiment. The observed emission enhancement for alloy relative to tungsten dispenser cathodes is attributed to properties of the substrate crystal structure and explained by the smaller depolarization of the surface dipole on hexagonal as compared to cubic substrates. For Ba and BaO on W(100), the geometry of the adsorbates has been determined by a comparison of inverse photoemission spectra with calculated densities of unoccupied states based on the fully relativistic embedded cluster approach. Results are also discussed for models of scandate cathodes and the electronic structure of oxygen on W(100) at room and elevated temperatures. A detailed comparison is made for the surface electronic structure of the high-temperature superconductor YBa2Cu3O7 as obtained with non-, quasi-, and fully relativistic cluster calculations.

Atomic Structure of Au−Pd Bimetallic Alloyed Nanoparticles

KAUST Repository

Ding, Yong; Fan, Fengru; Tian, Zhongqun; Wang, Zhong Lin

2010-01-01

shell of the NPs was systematically investigated by high-resolution transmission electron microscopy. In the NPs coated with a single atomic layer of Pd, the strain between the surface Pd layer and the Au core is released by Shockley partial dislocations

Adsorbate-induced lifting of substrate relaxation is a general mechanism governing titania surface chemistry.

Science.gov (United States)

Silber, David; Kowalski, Piotr M; Traeger, Franziska; Buchholz, Maria; Bebensee, Fabian; Meyer, Bernd; Wöll, Christof

2016-09-30

Under ambient conditions, almost all metals are coated by an oxide. These coatings, the result of a chemical reaction, are not passive. Many of them bind, activate and modify adsorbed molecules, processes that are exploited, for example, in heterogeneous catalysis and photochemistry. Here we report an effect of general importance that governs the bonding, structure formation and dissociation of molecules on oxidic substrates. For a specific example, methanol adsorbed on the rutile TiO 2 (110) single crystal surface, we demonstrate by using a combination of experimental and theoretical techniques that strongly bonding adsorbates can lift surface relaxations beyond their adsorption site, which leads to a significant substrate-mediated interaction between adsorbates. The result is a complex superstructure consisting of pairs of methanol molecules and unoccupied adsorption sites. Infrared spectroscopy reveals that the paired methanol molecules remain intact and do not deprotonate on the defect-free terraces of the rutile TiO 2 (110) surface.

Confinement properties of 2D porous molecular networks on metal surfaces

International Nuclear Information System (INIS)

Müller, Kathrin; Enache, Mihaela; Stöhr, Meike

2016-01-01

Quantum effects that arise from confinement of electronic states have been extensively studied for the surface states of noble metals. Utilizing small artificial structures for confinement allows tailoring of the surface properties and offers unique opportunities for applications. So far, examples of surface state confinement include thin films, artificial nanoscale structures, vacancy and adatom islands, self-assembled 1D chains, vicinal surfaces, quantum dots and quantum corrals. In this review we summarize recent achievements in changing the electronic structure of surfaces by adsorption of nanoporous networks whose design principles are based on the concepts of supramolecular chemistry. Already in 1993, it was shown that quantum corrals made from Fe atoms on a Cu(1 1 1) surface using single atom manipulation with a scanning tunnelling microscope confine the Shockley surface state. However, since the atom manipulation technique for the construction of corral structures is a relatively time consuming process, the fabrication of periodic two-dimensional (2D) corral structures is practically impossible. On the other side, by using molecular self-assembly extended 2D porous structures can be achieved in a parallel process, i.e. all pores are formed at the same time. The molecular building blocks are usually held together by non-covalent interactions like hydrogen bonding, metal coordination or dipolar coupling. Due to the reversibility of the bond formation defect-free and long-range ordered networks can be achieved. However, recently also examples of porous networks formed by covalent coupling on the surface have been reported. By the choice of the molecular building blocks, the dimensions of the network (pore size and pore to pore distance) can be controlled. In this way, the confinement properties of the individual pores can be tuned. In addition, the effect of the confined state on the hosting properties of the pores will be discussed in this review article

Observation of an electron band above the Fermi level in FeTe0.55Se0.45 from in-situ surface doping

International Nuclear Information System (INIS)

Zhang, P.; Ma, J.; Qian, T.; Richard, P.; Ding, H.; Xu, N.; Xu, Y.-M.; Fedorov, A. V.; Denlinger, J. D.; Gu, G. D.

2014-01-01

We used in-situ potassium (K) evaporation to dope the surface of the iron-based superconductor FeTe 0.55 Se 0.45 . The systematic study of the bands near the Fermi level confirms that electrons are doped into the system, allowing us to tune the Fermi level of this material and to access otherwise unoccupied electronic states. In particular, we observe an electron band located above the Fermi level before doping that shares similarities with a small three-dimensional pocket observed in the cousin, heavily electron-doped KFe 2−x Se 2 compound.

Growth of pentacene on Ag(1 1 1) surface: A NEXAFS study

International Nuclear Information System (INIS)

Pedio, M.; Doyle, B.; Mahne, N.; Giglia, A.; Borgatti, F.; Nannarone, S.; Henze, S.K.M.; Temirov, R.; Tautz, F.S.; Casalis, L.; Hudej, R.; Danisman, M.F.; Nickel, B.

2007-01-01

Thin films of pentacene (C 22 H 14 ) have become widely used in the field of organic electronics. Here films of C 22 H 14 of thickness ranging from submonolayer to multilayer were thermally deposited on Ag(1 1 1) surface. The determination of molecular geometry in pentacene films on Ag(1 1 1) studied by X-ray absorption at different stages of growth up to one monolayer is presented. XAS spectra at the C K-edge were collected as a function of the direction of the electric field at the surface. The different features of the spectra were assigned to resonances related to the various molecular unoccupied states by the comparison with the absorption coefficient of the pentacene gas phase. The transitions involving antibonding π states show a pronounced angular dependence for all the measured coverages, from submonolayer to multilayer. The spectra analysis indicates a nearly planar chemisorption of the first pentacene layer with a tilt angle of 10 o

Self-assembled monolayer of ammonium pyrrolidine dithiocarbamate on copper detected using electrochemical methods, surface enhanced Raman scattering and quantum chemistry calculations

Energy Technology Data Exchange (ETDEWEB)

Liao, Q.-Q., E-mail: liaoqq1971@yahoo.com.cn [Key Lab of Shanghai Colleges and Universities for Electric Power Corrosion Control and Applied Electrochemistry, Shanghai Engineering Research Center of Energy-Saving in Heat Exchange Systems, Shanghai University of Electric Power, Shanghai 200090 (China); Yue, Z.-W.; Yang, D. [Key Lab of Shanghai Colleges and Universities for Electric Power Corrosion Control and Applied Electrochemistry, Shanghai Engineering Research Center of Energy-Saving in Heat Exchange Systems, Shanghai University of Electric Power, Shanghai 200090 (China); Wang, Z.-H. [Department of Chemistry, Tongji University, Shanghai 200092 (China); Li, Z.-H. [Department of Chemistry, Fudan University, Shanghai 200433 (China); Ge, H.-H. [Key Lab of Shanghai Colleges and Universities for Electric Power Corrosion Control and Applied Electrochemistry, Shanghai Engineering Research Center of Energy-Saving in Heat Exchange Systems, Shanghai University of Electric Power, Shanghai 200090 (China); Li, Y.-J. [Department of Chemistry, Tongji University, Shanghai 200092 (China)

2011-07-29

Ammonium pyrrolidine dithiocarbamate (APDTC) monolayer was self-assembled on fresh copper surface obtained after oxidation-reduction cycle treatment in 0.1 mol L{sup -1} potassium chloride solution at ambient temperature. The APDTC self-assembled monolayer (SAM) on copper surface was investigated by surface enhanced Raman scattering spectroscopy and the results show that APDTC SAM is chemisorbed on copper surface by its sulfur atoms with perpendicular orientation. The optimum immersing period for SAM formation is 4 h at 0.01 mol L{sup -1} concentration of APDTC. The impedance results indicate that APDTC SAM has good corrosion inhibition effects for copper in 0.5 mol L{sup -1} hydrochloric acid solution and its maximum inhibition efficiency could reach 95%. Quantum chemical calculations show that APDTC has relatively small {Delta}E between the highest occupied molecular orbital and the lowest unoccupied molecular orbital and large negative charge in its two sulfur atoms, which facilitate formation of an insulating Cu/APDTC film on copper surface.

Preferential adsorption of gallium on GaAs(111)B surfaces during the initial growth of Au-assisted GaAs nanowires

International Nuclear Information System (INIS)

Shu Haibo; Chen Xiaoshuang; Ding Zongling; Dong Ruibin; Lu Wei

2010-01-01

The mechanism of the preferential adsorption of Ga on GaAs(111)B surfaces during the initial growth of Au-assisted GaAs nanowires is studied by using first-principles calculations within density functional theory. The calculated results show that Au preadsorption on GaAs(111)B surface significantly enhances the stability of the Ga adatom in comparison with the adsorption of Ga on clean GaAs(111)B surface. The stabilization of the Ga adatom is due to charge transfers from the Ga 4p and 4s states to the Au 6s and As 4p states. The number of Ga adatoms stabilized on GaAs(111)B surfaces depends on the size of surface Au cluster. The reason is that Au acted as an electron acceptor on GaAs(111)B surface assists the charge transfer of Ga adatoms for filling the partial unoccupied bands of GaAs(111)B surface. Our results are helpful to understand the growth of Au-assisted GaAs nanowires.

Density of the unoccupied electronic states of the ultrathin films of the aziridinylphenylpyrrol substituted fullerene

International Nuclear Information System (INIS)

Komolov, A.S.; Lazneva, E.F.; Gerasimova, N.B.; Panina, Yu.A.; Zashikhin, G.D.; Baramygin, A.V.; Si, P.; Akhremtchik, S.N.; Gavrikov, A.A.

2015-01-01

Graphical abstract: - Highlights: • DOUS of the ultrathin films of the aziridinylphenylpyrrol substituted C_6_0 was determined by using the transmission of the low-energy electrons technique and by the DFT calculations. • The introduction of the APP substituent to C_6_0 molecule was accompanied by the modifications of DOUS in the energy range from 2 eV to 9 eV above E_F. • The major DOUS bands were assigned π* and σ* - type character using the spatial distribution of the relevant orbitals obtained from the DFT calculation results. - Abstract: The ultrathin films of aziridinylphenylpyrrol-C_6_0 (APP-C_6_0) and of the unsubstituted C_6_0 thermally deposited in UHV on an oxidized silicon substrate (SiO_2)n-Si were studied experimentally using the very low energy electron diffraction (VLEED) method and the total current spectroscopy (TCS) measurement scheme. The density of the unoccupied electronic states (DOUS) located 2-20 eV above the Fermi level (E_F) of the films under study was determined using the TCS results and using the results of the density functional theory (DFT) calculations of the vacant electronic orbitals of the APP-C_6_0 and C_6_0 molecules. The DOUS peak structure obtained on the basis of the calculation results corresponds well to the structure of the major DOUS bands obtained from the TCS experiment. The comparison of the DOUS spectra of the APP-C_6_0 and C_6_0 films under study showed that the introduction of the APP substituent to the C_6_0 molecule was accompanied by the pronounced changes of the π* DOUS bands in the energy range from 2 eV to 5 eV above E_F and of the DOUS band composed from both π* and σ* - type orbitals in the energy range from 5 eV to 9 eV above E_F. The formation of the low-lying σ* DOUS band in the APP-C_6_0 film in the energy range from 8 eV to 13 eV above E_F can be explained by the superposition of the relevant DOUS maxima from the C_6_0 film and from the APP fragment.

Electronic transitions and band offsets in C60:SubPc and C60:MgPc on MoO3 studied by modulated surface photovoltage spectroscopy

International Nuclear Information System (INIS)

Fengler, S.; Dittrich, Th.; Rusu, M.

2015-01-01

Electronic transitions at interfaces between MoO 3 layers and organic layers of C 60 , SubPc, MgPc, and nano-composite layers of SubPc:C 60 and MgPc:C 60 have been studied by modulated surface photovoltage (SPV) spectroscopy. For all systems, time dependent and modulated SPV signals pointed to dissociation of excitons at the MoO 3 /organic layer interfaces with a separation of holes towards MoO 3 . The highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps (E HL ) of C 60 , SubPc, and MgPc and the effective E HL of SubPc:C 60 and MgPc:C 60 were measured. The offsets between the LUMO (ΔE L ) or HOMO (ΔE H ) bands were obtained with high precision and amounted to 0.33 or 0.73 eV for SubPc:C 60 , respectively, and to −0.33 or 0.67 eV for MgPc:C 60 , respectively. Exponential tails below E HL and most pronounced sub-bandgap transitions were characterized and ascribed to disorder and transitions from HOMO bands to unoccupied defect states

Measured performance of filtration and ventilation systems for fine and ultrafine particles and ozone in an unoccupied modern California house

Energy Technology Data Exchange (ETDEWEB)

Singer, Brett C. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Delp, William W. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Black, Douglas R. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Walker, Iain S. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

2016-12-01

This study evaluated nine ventilation and filtration systems in an unoccupied 2006 house located 250m downwind of the I-80 freeway in Sacramento, California. Systems were evaluated for reducing indoor concentrations of outdoor particles in summer and fall/winter, ozone in summer, and particles from stir-fry cooking. Air exchange rate was measured continuously. Energy use was estimated for year-round operation in California. Exhaust ventilation without enhanced filtration produced indoor PM_2.5 that was 70% lower than outdoors. Supply ventilation with MERV13 filtration provided slightly less protection whereas supply MERV16 filtration reduced PM_2.55 by 97-98% relative to outdoors. Supply filtration systems used little energy but provided no benefits for indoor-generated particles. Systems with MERV13-16 filters in the recirculating heating and cooling unit (FAU) operating continuously or 20 min/h reduced PM_2.5 by 93-98%. Across all systems, removal percentages were higher for ultrafine particles and lower for black carbon, relative to PM_2.5. Indoor ozone was 3-4% of outdoors for all systems except an electronic air cleaner that produced ozone. Filtration via the FAU or portable filtration units lowered PM_2.5 by 25-75% when operated over the hour following cooking. The energy for year-round operation of FAU filtration with an efficient blower motor was estimated at 600 kWh/year.

Scanning tunnelling spectroscopy of low pentacene coverage on the Ag/Si(111)-(√3 x √3) surface

International Nuclear Information System (INIS)

Guaino, Ph; Cafolla, A A; McDonald, O; Carty, D; Sheerin, G; Hughes, G

2003-01-01

The low coverage S1 phase of pentacene deposited on Ag/Si(111)-(√3 x √3) has been investigated at room temperature by scanning tunnelling microscopy (STM) and scanning tunnelling spectroscopy (STS). Current-voltage data were acquired simultaneously with STM images for this phase. The normalized conductivity reveals two pronounced peaks at -1.10 and +2.25 V relative to the Fermi level. These peaks are attributed to resonant tunnelling through the highest occupied molecular orbital and lowest unoccupied molecular orbital molecular levels of the pentacene layer. The electronic properties of this interface are discussed in relation to results obtained for pentacene adsorbed on other metallic surfaces

Adsorption-induced gap states of h-BN on metal surfaces

Science.gov (United States)

Preobrajenski, A. B.; Krasnikov, S. A.; Vinogradov, A. S.; Ng, May Ling; Käämbre, T.; Cafolla, A. A.; Mårtensson, N.

2008-02-01

The formation of hexagonal boron nitride (h-BN) monolayers on Ni(111), Rh(111), and Pt(111) has been studied by a combination of x-ray emission, angle-resolved valence band photoemission, and x-ray absorption in search for interface-induced gap states of h-BN . A significant density of both occupied and unoccupied gap states with N2p and B2p characters is observed for h-BN/Ni(111) , somewhat less for h-BN/Rh(111) and still less for h-BN/Pt(111) . X-ray emission shows that the h-BN monolayer is chemisorbed strongly on Ni(111) and very weakly on Pt(111). We associate the gap states of h-BN adsorbed on the transition metal surfaces with the orbital mixing and electron sharing at the interface because their density increases with the growing strength of chemisorption.

Temperature dependence of the partially localized state in a 2D molecular nanoporous network

Energy Technology Data Exchange (ETDEWEB)

Piquero-Zulaica, Ignacio, E-mail: ipiquerozulaica@gmail.com [Centro de Física de Materiales (CSIC/UPV-EHU)—Materials Physics Center, Manuel Lardizabal 5, 20018 San Sebastián (Spain); Nowakowska, Sylwia [Department of Physics, University of Basel, Klingelbergstrasse 82, 4056 Basel (Switzerland); Ortega, J. Enrique [Centro de Física de Materiales (CSIC/UPV-EHU)—Materials Physics Center, Manuel Lardizabal 5, 20018 San Sebastián (Spain); Donostia International Physics Center (DIPC), Manuel Lardizabal 4, 20018 San Sebastián (Spain); Departamento Física Aplicada I, Universidad del País Vasco, 20018 San Sebastián (Spain); Stöhr, Meike [Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen (Netherlands); Gade, Lutz H. [Anorganisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 270, 69120 Heidelberg (Germany); Jung, Thomas A. [Laboratory for Micro- and Nanotechnology, Paul Scherrer Institute, 5232 Villigen (Switzerland); Lobo-Checa, Jorge, E-mail: jorge.lobo@csic.es [Instituto de Ciencia de Materiales de Aragón (ICMA), CSIC-Universidad de Zaragoza, E-50009 Zaragoza (Spain); Departamento de Física de la Materia Condensada, Universidad de Zaragoza, E-50009 Zaragoza (Spain)

2017-01-01

Highlights: • A state of a 2D porous network is demonstrated to originate from the Shockley state. • The temperature evolution of both states is followed by means of ARPES. • Identical energy shifts are observed for both states, proving their common origin. - Abstract: Two-dimensional organic and metal-organic nanoporous networks can scatter surface electrons, leading to their partial localization. Such quantum states are related to intrinsic surface states of the substrate material. We further corroborate this relation by studying the thermally induced energy shifts of the electronic band stemming from coupled quantum states hosted in a metal-organic array formed by a perylene derivative on Cu(111). We observe by angle-resolved photoemission spectroscopy (ARPES), that both, the Shockley and the partially localized states, shift by the same amount to higher binding energies upon decreasing the sample temperature, providing evidence of their common origin. Our experimental approach and results further support the use of surface states for modelling these systems, which are expected to provide new insight into the physics concerning partially confined electronic states: scattering processes, potential barrier strengths, excited state lifetimes or the influence of guest molecules.

An enhanced surface passivation effect in InGaN/GaN disk-in-nanowire light emitting diodes for mitigating Shockley–Read–Hall recombination

KAUST Repository

Zhao, Chao

2015-07-24

We present a detailed study on the effects of dangling bond passivation and the comparison of different sulfides passivation process on the properties of InGaN/GaN quantum-disk (Qdisk)-in-nanowire based light emitting diodes (NW-LEDs). Our results demonstrated the first organic sulfide passivation process for nitride nanowires (NWs). The results from Raman spectroscopy, photoluminescence (PL) measurements, and X-ray photoelectron spectroscopy (XPS) showed octadecylthiol (ODT) effectively passivated the surface states, and altered the surface dynamic charge, thereby recovered the band-edge emission. The effectiveness of the process with passivation duration was also studied. Moreover, we also compared the electro-optical performance of NW-LEDs emitting at green wavelength before and after ODT passivation. We have shown that the Shockley-Read-Hall (SRH) non-radiative recombination of NW-LEDs can be greatly reduced after passivation by ODT, which led to a much faster increasing trend of quantum efficiency, and higher peak efficiency. Our results highlighted the research opportunity in employing this technique for further design and realization of high performance NW-LEDs and NW-lasers.

Statistical Issues in Social Allocation Models of Intelligence: A Review and a Response

Science.gov (United States)

Light, Richard J.; Smith, Paul V.

1971-01-01

This is a response to Shockley (1971) which summarizes the original Light and Smith work; outlines Shockley's criticisms; responds to the statistical issues; and concludes with the methodological implications of the disagreement. (VW)

Spin dependent surface recombination in silicon p-n junctions: the effect of irradiation

Energy Technology Data Exchange (ETDEWEB)

Kaplan, D [Laboratoire Central de Recherches, 91 - Corbeville par Orsay (France); Pepper, M [Cambridge Univ. (UK). Cavendish Lab.

1980-06-01

The results are presented of an investigation of spin dependent recombination in (100) oriented, gate controlled Si diodes irradiated by 30 keV electrons. After irradiation, recombination at the Si-SiO/sub 2/ interface is increased, and saturation of the spin resonance increases the diode forward current by 5 parts in 10/sup 4/. The results cannot be described by a conventional Shockley-Read recombination model. An alternative picture is proposed involving recombination between trapped electrons and trapped holes.

Data Validation Package - April and July 2015 Groundwater and Surface Water Sampling at the Gunnison, Colorado, Processing Site

Energy Technology Data Exchange (ETDEWEB)

Linard, Joshua [Dept. of Energy (DOE), Washington, DC (United States). Office of Legacy Management; Campbell, Sam [Navarro Research and Engineering, Inc., Oak Ridge, TN (United States)

2016-02-01

This event included annual sampling of groundwater and surface water locations at the Gunnison, Colorado, Processing Site. Sampling and analyses were conducted as specified in Sampling and Analysis Plan for U.S. Department of Energy Office of Legacy Management Sites. Samples were collected from 28 monitoring wells, three domestic wells, and six surface locations in April at the processing site as specified in the 2010 Ground Water Compliance Action Plan for the Gunnison, Colorado, Processing Site. Domestic wells 0476 and 0477 were sampled in July because the homes were unoccupied in April, and the wells were not in use. Duplicate samples were collected from locations 0113, 0248, and 0477. One equipment blank was collected during this sampling event. Water levels were measured at all monitoring wells that were sampled. No issues were identified during the data validation process that requires additional action or follow-up.

Soft x-ray photochemistry in solid surfaces

International Nuclear Information System (INIS)

Sekiguchi, Tetsuhiro; Baba, Yuji

2000-01-01

Resent studies on photochemistry using synchrotron soft x-rays in solid surfaces are reviewed. A type of site-selective chemical reaction induced by inner-shell excitation is classified into two model systems that are referred to as 'Element-specific fragmentation' and 'Bonding-site-specific dissociation.' The former system uses difference of core-binding-energies in different elements and the latter is based on the existence of plural unoccupied molecular orbitals with different antibonding character. The selectivity of the reaction in respective systems is discussed in terms of mass-patterns of desorbed fragment-ions and photon-energy dependence of the ion yields. Also discussed are the fragmentation and desorption mechanisms which include intrinsic direct photofragmentation and indirect channels induced by secondary electrons. The latter process reduces the selectivity of the reaction. Furthermore, two experimental approaches, which have recently been performed to estimate the relative magnitude of contribution in the direct and indirect processes to the total yields, are described: (1) the layer-thickness dependence and (2) polarization-angle dependence in the photofragmentation. (author)

Electronic structure of benzene adsorbed on Ni and Cu surfaces

Energy Technology Data Exchange (ETDEWEB)

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

1997-04-01

Benzene has for a long time served as a prototype adsorption system of large molecules. It adsorbs with the molecular plane parallel to the surface. The bonding of benzene to a transition metal is typically viewed to involve the {pi} system. Benzene adsorbs weakly on Cu and strongly on Ni. It is interesting to study how the adsorption strength is reflected in the electronic structure of the adsorbate-substrate complex. The authors have used X-ray Emission (XE) and X-ray Absorption (XA) spectroscopies to selectively study the electronic states localized on the adsorbed benzene molecule. Using XES the occupied states can be studies and with XAS the unoccupied states. The authors have used beamline 8.0 and the Swedish endstation equipped with a grazing incidence x-ray spectrometer and a partial yield absorption detector. The resolution in the XES and XAS were 0.5 eV and 0.05 eV, respectively.

Quantitative structure-property relationships for octanol-water partition coefficients of polybrominated diphenyl ethers.

Science.gov (United States)

Li, Linnan; Xie, Shaodong; Cai, Hao; Bai, Xuetao; Xue, Zhao

2008-08-01

Theoretical molecular descriptors were tested against logK(OW) values for polybrominated diphenyl ethers (PBDEs) using the Partial Least-Squares Regression method which can be used to analyze data with many variables and few observations. A quantitative structure-property relationship (QSPR) model was successfully developed with a high cross-validated value (Q(cum)(2)) of 0.961, indicating a good predictive ability and stability of the model. The predictive power of the QSPR model was further cross-validated. The values of logK(OW) for PBDEs are mainly governed by molecular surface area, energy of the lowest unoccupied molecular orbital and the net atomic charges on the oxygen atom. All these descriptors have been discussed to interpret the partitioning mechanism of PBDE chemicals. The bulk property of the molecules represented by molecular surface area is the leading factor, and K(OW) values increase with the increase of molecular surface area. Higher energy of the lowest unoccupied molecular orbital and higher net atomic charge on the oxygen atom of PBDEs result in smaller K(OW). The energy of the lowest unoccupied molecular orbital and the net atomic charge on PBDEs oxygen also play important roles in affecting the partition of PBDEs between octanol and water by influencing the interactions between PBDEs and solvent molecules.

Delivery of folates to the cytoplasm of MA104 cells is mediated by a surface membrane receptor that recycles

International Nuclear Information System (INIS)

Kamen, B.A.; Wang, M.T.; Streckfuss, A.J.; Peryea, X.; Anderson, R.G.

1988-01-01

MA104 cells, as well as several other rapidly dividing tissue culture cells, have a folate-binding protein associated with their cell surface. The protein has the properties of a membrane receptor: (a) 5-methyl[ 3 H]tetrahydrofolic acid binds with high affinity (Kd approximately equal to 3 nM); (b) the protein is an integral membrane protein; (c) it appears to deliver physiological concentrations of 5-methyl[ 3 H]tetrahydrofolic acid to the inside of the cell; (d) binding activity is regulated by the concentration of folate within the cell. To better understand the mechanism of action of this receptor, we have studied the pathway of folate internalization. We present evidence that during internalization: (a) folate binds to the membrane receptor; (b) the ligand-receptor complex moves into the cell; (c) the ligand is released from the receptor in an acidic intracellular compartment and moves into the cytoplasm; and (d) the unoccupied receptor returns to the cell surface

The Complete Semiconductor Transistor and Its Incomplete Forms

International Nuclear Information System (INIS)

Jie Binbin; Sah, C.-T.

2009-01-01

This paper describes the definition of the complete transistor. For semiconductor devices, the complete transistor is always bipolar, namely, its electrical characteristics contain both electron and hole currents controlled by their spatial charge distributions. Partially complete or incomplete transistors, via coined names or/and designed physical geometries, included the 1949 Shockley p/n junction transistor (later called Bipolar Junction Transistor, BJT), the 1952 Shockley unipolar 'field-effect' transistor (FET, later called the p/n Junction Gate FET or JGFET), as well as the field-effect transistors introduced by later investigators. Similarities between the surface-channel MOS-gate FET (MOSFET) and the volume-channel BJT are illustrated. The bipolar currents, identified by us in a recent nanometer FET with 2-MOS-gates on thin and nearly pure silicon base, led us to the recognition of the physical makeup and electrical current and charge compositions of a complete transistor and its extension to other three or more terminal signal processing devices, and also the importance of the terminal contacts.

Effect of recombination on the open-circuit voltage of a silicon solar cell

Science.gov (United States)

Von Roos, O.; Landsberg, P. T.

1985-01-01

A theoretical study of the influence of band-band Auger, band-trap Auger, and the ordinary Shockley-Read-Hall mechanism for carrier recombination on the open-circuit voltage VOC of a solar cell is presented. Under reasonable assumptions for the magnitude of rate constants and realistic values for trap densities, surface recombination velocities and band-gap narrowing, the maximum VOC for typical back surface field solar cells is found to lie in the range between 0.61 and 0.72 V independent of base width.

Electronic structure and electron dynamics at Si(100)

Energy Technology Data Exchange (ETDEWEB)

Weinelt, M. [Universitaet Erlangen-Nuernberg, Lehrstuhl fuer Festkoerperphysik, Erlangen (Germany); Max-Born-Institut, Berlin (Germany); Kutschera, M.; Schmidt, R.; Orth, C.; Fauster, T. [Universitaet Erlangen-Nuernberg, Lehrstuhl fuer Festkoerperphysik, Erlangen (Germany); Rohlfing, M. [International University Bremen, School of Engineering and Science, P.O. Box 750 561, Bremen (Germany)

2005-02-01

The electronic structure and electron dynamics at a Si(100) surface is studied by two-photon photoemission (2PPE). At 90 K the occupied D{sub up} dangling-bond state is located 150{+-}50 meV below the valence-band maximum (VBM) at the center of the surface Brillouin zone anti {gamma} and exhibits an effective hole mass of (0.5{+-}0.15)m{sub e}. The unoccupied D{sub down} band has a local minimum at anti {gamma} at 650{+-}50 meV above the VBM and shows strong dispersion along the dimer rows of the c(4 x 2) reconstructed surface. At 300 K the D{sub down} position shifts comparable to the Si conduction-band minimum by 40 meV to lower energies but the dispersion of the dangling-bond states is independent of temperature. The surface band bending for p-doped silicon is less than 30 meV, while acceptor-type defects cause significant and preparation-dependent band bending on n-doped samples. 2PPE spectra of Si(100) are dominated by interband transitions between the occupied and unoccupied surface states and emission out of transiently and permanently charged surface defects. Including electron-hole interaction in many-body calculations of the quasi-particle band structure leads us to assign a dangling-bond split-off state to a quasi-one-dimensional surface exciton with a binding energy of 130 meV. Electrons resonantly excited to the unoccupied D{sub down} dangling-bond band with an excess energy of about 350 meV need 1.5{+-}0.2 ps to scatter via phonon emission to the band bottom at anti {gamma} and relax within 5 ps with an excited hole in the occupied surface band to form an exciton living for nanoseconds. (orig.)

Impurity Deionization Effects on Surface Recombination DC Current-Voltage Characteristics in MOS Transistors

International Nuclear Information System (INIS)

Chen Zuhui; Jie Binbin; Sah Chihtang

2010-01-01

Impurity deionization on the direct-current current-voltage characteristics from electron-hole recombination (R-DCIV) at SiO 2 /Si interface traps in MOS transistors is analyzed using the steady-state Shockley-Read-Hall recombination kinetics and the Fermi distributions for electrons and holes. Insignificant distortion is observed over 90% of the bell-shaped R-DCIV curves centered at their peaks when impurity deionization is excluded in the theory. This is due to negligible impurity deionization because of the much lower electron and hole concentrations at the interface than the impurity concentration in the 90% range. (invited papers)

Quantum confinement and surface chemistry of 0.8–1.6 nm hydrosilylated silicon nanocrystals

International Nuclear Information System (INIS)

Pi Xiao-Dong; Wang Rong; Yang De-Ren

2014-01-01

In the framework of density functional theory (DFT), we have studied the electronic properties of alkene/alkyne-hydrosilylated silicon nanocrystals (Si NCs) in the size range from 0.8 nm to 1.6 nm. Among the alkenes with all kinds of functional groups considered in this work, only those containing —NH 2 and —C 4 H 3 S lead to significant hydrosilylation-induced changes in the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of an Si NC at the ground state. The quantum confinement effect is dominant for all of the alkene-hydrosilylated Si NCs at the ground state. At the excited state, the prevailing effect of surface chemistry only occurs at the smallest (0.8 nm) Si NCs hydrosilylated with alkenes containing —NH 2 and —C 4 H 3 S. Although the alkyne hydrosilylation gives rise to a more significant surface chemistry effect than alkene hydrosilylation, the quantum confinement effect remains dominant for alkyne-hydrosilylated Si NCs at the ground state. However, at the excited state, the effect of surface chemistry induced by the hydrosilylation with conjugated alkynes is strong enough to prevail over that of quantum confinement. (condensed matter: structural, mechanical, and thermal properties)

Evidence for surface-generated photocurrent in (Bi,Sb)2Se3and(Bi,Sb)2Te3 thin films

Science.gov (United States)

Pan, Yu; Richardella, Anthony; Yao, Bing; Lee, Joon Sue; Flanagan, Thomas; Kandala, Abhinav; Samarth, Nitin; Yeats, Andrew; Mintun, Peter; Awschalom, David

2015-03-01

Illumination with circularly polarized light is known produce a helicity-dependent photocurrent in topological insulators such as Bi2Se3 [e.g. Nature Nanotech. 7, 96 (2012)]. However, the exact origin of this effect is still unclear since it is observed with photons well above the bulk band gap. We report measurements of the polarization-dependent photocurrent in a series of (Bi,Sb)2Se3 thin films with different carrier concentrations and find that the photocurrent is enhanced as we increase the population of the surface states. This finding is supported by a study of helicity-dependent photocurrents in back-gated (Bi,Sb)2Te3 thin films, where the chemical potential is varied electrostatically. By illuminating our samples at different wavelengths, we show that the helicity-dependent photocurrent is enhanced when the photon energy approaches the energy difference between the lowest and first excited (unoccupied) topological surface states. This leads us to attribute the helicity-dependent photocurrent in topological insulators to optical excitations between these two spin-textured surface states. We will also discuss experiments imaging the spatial variation of these helicity-dependent photocurrents. This work is supported by ONR.

Assessing the disturbance potential of small unoccupied aircraft systems (UAS on gray seals (Halichoerus grypus at breeding colonies in Nova Scotia, Canada

Directory of Open Access Journals (Sweden)

Lauren Arona

2018-03-01

Full Text Available The use of small unoccupied aircraft systems (UAS for ecological studies and wildlife population assessments is increasing. These methods can provide significant benefits in terms of costs and reductions in human risk, but little is known if UAS-based approaches cause disturbance of animals during operations. To address this knowledge gap, we conducted a series of UAS flights at gray seal breeding colonies on Hay and Saddle Islands in Nova Scotia, Canada. Using a small fixed-wing UAS, we assessed both immediate and short-term effects of surveys using sequential image analysis and between-flight seal counts in ten, 50 m2 random quadrats at each colony. Counts of adult gray seals and young-of-the-year animals between first and second flights revealed no changes in abundance in quadrats (matched pair t-test p > 0.69 and slopes approaching 1 for linear regression comparisons (r2 > 0.80. Sequential image analysis revealed no changes in orientation or posture of imaged animals. We also assessed the acoustic properties of the small UAS in relation to low ambient noise conditions using sound equivalent level (Leq measurements with a calibrated U-MIK 1 and a 1/3 octave band soundscape approach. The results of Leq measurements indicate that small fixed-wing UAS are quiet, with most energy above 160 Hz, and that levels across 1/3 octave bands do not greatly exceed ambient acoustic measurements in a quiet field during operations at standard survey altitudes. As such, this platform is unlikely to acoustically disturb gray seals at breeding colonies during population surveys. The results of the present study indicate that the effects of small fixed-wing UAS on gray seals at breeding colonies are negligible, and that fixed-wing UAS-based approaches should be considered amongst best practices for assessing gray seal colonies.

Comparison of electronic structure between monolayer silicenes on Ag (111)

Science.gov (United States)

Chun-Liang, Lin; Ryuichi, Arafune; Maki, Kawai; Noriaki, Takagi

2015-08-01

The electronic structures of monolayer silicenes (4 × 4 and ) grown on Ag (111) surface are studied by scanning tunneling spectroscopy (STS) and density functional theory (DFT) calculations. While both phases have similar electronic structures around the Fermi level, significant differences are observed in the higher energy unoccupied states. The DFT calculations show that the contributions of Si 3pz orbitals to the unoccupied states are different because of their different buckled configurations. Project supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) through Grants-in-Aid for Scientific Research (Grant Nos. 24241040 and 25110008) and the World Premier International Research Center Initiative (WPI), MEXT, Japan.

Atomic mechanisms of γ' precipitate plate growth in the Al-Ag system

International Nuclear Information System (INIS)

Howe, J.M.

1985-03-01

Energy-dispersive x-ray spectroscopy results that the precipitates have the composition Ag 2 Al. High-resolution electron microscopy of γ' precipitates in both // and // orientations shows that all interfaces of the precipitate are largely coherent with the matrix and are faceted along low-energy (111) and (110) matrix plans, due to the influence of surface and elastic strain energies on the transformation. Further comparison between experimental and calculated high-resolution images of the precipitate/matrix interface and of Shockley partial dislocation ledges on the precipitate faces demonstrates that both thickening and lengthening of γ' precipitate plates occurs by the passage of the Shockley partial dislocations along alternate (111) matrix planes by a terrace-ledge-kink mechanism. These images and electron diffraction information also indicate that the γ' precipitates are ordered, where the A-planes in the precipitate contain nearly pure Ag and the B-planes have the composition Al 2 Ag, and that the limiting reaction in the growth process is the substitutional diffusion of Ag cross kinks in the Shockley partial dislocations, which terminate in the Ag-rich A-planes. The terraces between ledges are atomically flat and ledges are uniformly stepped-down from the centers to the edges of isolated precipitates. Convergent-beam electron diffraction (CBED) analyses of γ' precipitates indicate that they have the space group P6 3 /mmc. Effect of specimen thickness on symmetry determinations by CBED was also examined for an α-titanium sample. Results show that the symmetries observed in CBED patterns from thin specimens may be due to the limited thickness of the specimen, rather than to the actual space group of the material

Spinterface between tris(8-hydroxyquinoline)metal(III) molecules and magnetic surfaces: a first-principles study

Science.gov (United States)

Jiang, W.; Wang, Jingying; Dougherty, Daniel; Liu, Feng; Feng Liu Team; Daniel Dougherty Team

Using first-principles calculations, we have systematically investigated the hybridization between tris(8-hydroxyquinoline)metal(III) (Mq3, M = Fe, Cr, Al) molecules and magnetic substrates (Co and Cr). Mq3 with different central metal elements but the same organic framework has dramatically different interaction with different magnetic substrates, which affect the interface state significantly. AFM coupling was observed between magnetic Mq3 molecules and ferromagnetic (Co) as well as antiferromagnetic (Cr) substrate, manifested with a superexchange and direct exchange interaction, respectively. Such strong magnetic interfacial coupling may open a gap around the Fermi level and significantly change interface transport properties. Nonmagnetic Alq3 molecule was found to enhance the interface spin polarization due to hybridization between the lowest unoccupied molecular orbitals (LUMO) of Alq3 and metallic surface state. These findings will help better understand spinterface and shed new light on future application of Mq3 molecules in spintronics devices. This work was support by NSF-MRSEC (DMR-1121252) and DOE-BES (DE-FG02-04ER46148).

Electronic structure and dynamics of metal and metal-covered surfaces

International Nuclear Information System (INIS)

Yang, Shu.

1992-01-01

The unoccupied electronic states of;Ni(111) and Al(111) have been studied using angle-resolved inverse-photoemission (IPE) spectroscopy. We have characterized the n = 1 image potential state on Ni(111) measuring an effective mass of m * /m = 1, consistent with recent two-photon photoemission results as well as theoretical calculations using a phase-analysis model, but differing considerably from the earlier angle-resolved IPE measurements. The bulk related features on Ni(111) observed in our experiment agree very well with an empirical Ni band structure calculation. On Al(111), we have conducted an extensive study of the image potential resonance using both angle-resolved IPE spectroscopy and tunneling spectroscopy with the scanning tunneling microscope. We have used Al as a testing case for both nearly-free-electron model and first-principles calculations were needed to obtain a semi-quantitative account of the bulk features of Al, a simple metal. Improved quantitative agreement occurred when excitation effects were considered. In addition, several surface resonance features have been identified and characterized on Al(111). We have also conducted a geometric structural investigation of a metal overlayer system, Ni/Cu(111), using high-resolution electron energy loss spectroscopy with CO as a probe molecule. The results indicate island formation and two-dimensional mixing at the initial stage of bimetallic interface formation. A new adsorption site with CO bonded to both Ni and Cu has been discovered on the Ni-Cu intermixed surface. IPE results for the Cu-covered Ni(111) surface show an enhanced angular range for the Cu image state. Finally, the unique ability of Auger-photoelectron coincidence spectroscopy to probing local valence electronic structure has been tested in a case study of TaC(111). A novel Auger decay channel has also been observed

Transition pathways in the unfaulting of dislocation loops

International Nuclear Information System (INIS)

Kubota, Alison; Wolfer, W.G.

2005-01-01

In order to study the dynamic mechanism of loop unfaulting, we performed large-scale classical molecular dynamics simulations involving computational cells with several millions of atoms. To induce dislocation loop unfaulting, we launched 1 ps duration traction stress pulses at a free surface of the computational box. In many cases, we observe unfaulting to involve both intuitive and complex dislocation processes with multiple Shockley partial dislocations. However, in some instances, we observe unfaulting to occur by a sudden instability of the stacking fault without clear traces of dislocation reactions

A Staged Reading of the Play: W=S:Transistor Shock

Science.gov (United States)

2014-03-01

A university is offered funding, but only if they'll name a building for William Shockley. William Shockley was an American physicist and inventor who won the Nobel Prize for his work on the transistor, but was infamous for his support of eugenics. What do they do? Join us for a dramatic staged reading of Transistor Shock, a new play by Ivan K. Schuller and Adam J. Smith, performed by the Boulder Ensemble Theatre Company. After the performance, the director, actors, and playwrights will be available for audience discussion.

The γ-ε martensitic transformation: a model for stress induced variant and its interaction with grain boundary

International Nuclear Information System (INIS)

Guenin, G.

1995-01-01

The γ (f.c.c.) to ε (h.c.p.) martensitic transformation occurs through the Shockley a/6 left angle 211 right angle faulting every second {111} plane of the f.c.c. structure. A stress induced thin single variant corresponds to a single a/6 left angle 211 right angle faulting vector and leads to a large homogeneous shear (0.35) in amplitude. The tip of such a plate is composed of a set of identical Shockley partial dislocations with large mutual interactions. This work is a presentation of a model which describes the martensite morphology of stress induced ε martensite in shape memory Fe-Mn-Si based alloys. The model includes the formation mechanism of the plate (Seeger's like) and its growth inside a limited grain. The mutual interaction of Shockley dislocations and their interaction with the grain boundary is semi quantitatively described; it leads to a lenticular shape of ε martensite thin plates. The model is able to explain the behaviour of this kind of alloys concerning the superelastic effect and the shape memory. (orig.)

Effects of surface roughening on the mass transport and mechanical properties of ionic polymer-metal composite

Science.gov (United States)

Chang, Longfei; Asaka, Kinji; Zhu, Zicai; Wang, Yanjie; Chen, Hualing; Li, Dichen

2014-06-01

Ionic Polymer-Metal Composite (IPMC) has been well-documented of being a promising functional material in extensive applications. In its most popular and traditional manufacturing technique, roughening is a key process to ensure a satisfying performance. In this paper, based on a lately established multi-physical model, the effect of roughening process on the inner mass transportation and the electro-active output of IPMC were investigated. In the model, the electro-chemical field was monitored by Poisson equation and a properly simplified Nernst-Planck equation set, while the mechanical field was evaluated on the basis of volume strain effect. Furthermore, with Ramo-Shockley theorem, the out-circuit current and accumulated charge on the electrode were bridged with the inner cation distribution. Besides, nominal current and charge density as well as the curvature of the deformation were evaluated to characterize the performance of IPMC. The simulation was implemented by Finite Element Method with Comsol Multi-physics, based on two groups of geometrical models, those with various rough interface and those with different thickness. The results of how the roughening impact influences on the performance of IPMC were discussed progressively in three aspects, steady-state distribution of local potential and mass concentration, current response and charge accumulation, as well as the curvature of deformation. Detailed explanations for the performance improvement resulted from surface roughening were provided from the micro-distribution point of view, which can be further explored for the process optimization of IPMC.

Emission of partial dislocations from triple junctions of grain boundaries in nanocrystalline materials

International Nuclear Information System (INIS)

Gutkin, M Yu; Ovid'ko, I A; Skiba, N V

2005-01-01

A theoretical model is suggested that describes emission of partial Shockley dislocations from triple junctions of grain boundaries (GBs) in deformed nanocrystalline materials. In the framework of the model, triple junctions accumulate dislocations due to GB sliding along adjacent GBs. The dislocation accumulation at triple junctions causes partial Shockley dislocations to be emitted from the dislocated triple junctions and thus accommodates GB sliding. Ranges of parameters (applied stress, grain size, etc) are calculated in which the emission events are energetically favourable in nanocrystalline Al, Cu and Ni. The model accounts for the corresponding experimental data reported in the literature

Adsorption of glyphosate in chilean soils and its relationship with unoccupied phosphate binding sites Adsorção de glifosato em solos chilenos e sua relação com sítios de adsorção disponíveis para adsorção de fosfato

Directory of Open Access Journals (Sweden)

Marcelo Kogan

2003-04-01

Full Text Available The objective of this work was to investigate glyphosate adsorption by soils and its relationship with unoccupied binding sites for phosphate adsorption. Soil samples of three Chilean soils series - Valdivia (Andisol, Clarillo (Inceptisol and Chicureo (Vertisol - were incubated with different herbicide concentrations. Glyphosate remaining in solution was determined by adjusting a HPLC method with a UV detector. Experimental maximum adsorption capacity were 15,000, 14,300 and 4,700 mg g¹ for Valdivia, Clarillo, and Chicureo soils, respectively. Linear, Freundlich, and Langmuir models were used to describe glyphosate adsorption. Isotherms describing glyphosate adsorption differed among soils. Maximum adjusted adsorption capacity with the Langmuir model was 231,884, 17,874 and 5,670 mg g-1 for Valdivia, Clarillo, and Chicureo soils, respectively. Glyphosate adsorption on the Valdivia soil showed a linear behavior at the range of concentrations used and none of the adjusted models became asymptotic. The high glyphosate adsorption capacity of the Valdivia soil was probably a result of its high exchangeable Al, extractable Fe, and alophan and imogolite clay type. Adsorption was very much related to phosphate dynamics in the Valdivia soil, which showed the larger unoccupied phosphate binding sites. However relationship between unoccupied phosphate binding sites and glyphosate adsorption in the other two soils (Clarillo and Chicureo was not clear.O objetivo deste trabalho foi investigar a adsorção de glifosato em solos e sua relação com os sítios disponíveis para adsorção de fosfato. Amostras de três solos chilenos - Valdivia (Andisol, Clarillo (Inceptisol e Chicureo (Vertisol - foram incubadas com diferentes concentrações do herbicida. O glifosato remanescente na solução foi determinado pelo método de HPLC com detector de UV modificado. A capacidade de adsorção máxima experimental foi de 15.000, 14.300 e 4.700 mg g-1 para os solos de

A survey of acoustic conditions and noise levels in secondary school classrooms in England.

Science.gov (United States)

Shield, Bridget; Conetta, Robert; Dockrell, Julie; Connolly, Daniel; Cox, Trevor; Mydlarz, Charles

2015-01-01

An acoustic survey of secondary schools in England has been undertaken. Room acoustic parameters and background noise levels were measured in 185 unoccupied spaces in 13 schools to provide information on the typical acoustic environment of secondary schools. The unoccupied acoustic and noise data were correlated with various physical characteristics of the spaces. Room height and the amount of glazing were related to the unoccupied reverberation time and therefore need to be controlled to reduce reverberation to suitable levels for teaching and learning. Further analysis of the unoccupied data showed that the introduction of legislation relating to school acoustics in England and Wales in 2003 approximately doubled the number of school spaces complying with current standards. Noise levels were also measured during 274 lessons to examine typical levels generated during teaching activities in secondary schools and to investigate the influence of acoustic design on working noise levels in the classroom. Comparison of unoccupied and occupied data showed that unoccupied acoustic conditions affect the noise levels occurring during lessons. They were also related to the time spent in disruption to the lessons (e.g., students talking or shouting) and so may also have an impact upon student behavior in the classroom.

Photoconduction spectroscopy of p-type GaSb films

Energy Technology Data Exchange (ETDEWEB)

Shura, M.W., E-mail: Megersa.Shura@live.nmmu.ac.za [Department of Physics, P.O. Box 77000, Nelson Mandela Metropolitan University, Port Elizabeth 6031 (South Africa); Wagener, V.; Botha, J.R.; Wagener, M.C. [Department of Physics, P.O. Box 77000, Nelson Mandela Metropolitan University, Port Elizabeth 6031 (South Africa)

2012-05-15

Excess carrier lifetimes (77 K) have been measured as function of the absorbed flux density in undoped p-type gallium antimonide films (GaSb/GaAs) using steady state photoconductivity measurements with the illumination wavelength of 1.1 {mu}m. Using the results from Hall effect measurements along with the relations describing the lifetimes of the excess minority carriers in the bulk of the films and at the surface, the theoretical values of the effective excess carrier lifetime in the materials were also calculated. Discrepancies between the experimental and theoretical results were described using a two-layer model, by considering the variation in the charge distribution within the layer due to the presence of surface states, as well as the band offset between the layer and the substrate. Theoretical modeling of the experimental result yields values of different parameters such as band bending at the surface, minimum value of Shockley-Read-Hall lifetime and maximum value of the surface recombination velocity.

Effect of thickness on silicon solar cell efficiency

Science.gov (United States)

Sah, C.-T.; Yamakawa, K. A.; Lutwack, R.

1982-01-01

A computer-aided-design study on the dependence of the efficiency peak of a back-surface field solar cell on the concentrations of the recombination and dopant impurities is presented. The illuminated current-voltage characteristics of more than 100 cell designs are obtained using the transmission line circuit model to numerically solve the Shockley equations. Using an AM 1 efficiency of 17% as a target value, it is shown that the efficiency versus thickness dependence has a broad maximum which varies by less than 1% over more than a three-to-one range of cell thicknesses from 30 to 100 microns. An optically reflecting back surface will give only a slight improvement of AM 1 efficiency, about 0.7%, in this thickness range. Attention is given to the dependence of the efficiency on patchiness across the back-surface field low-high junction in thin cells.

Systematic spatial and stoichiometric screening towards understanding the surface of ultrasmall oxygenated silicon nanocrystal

Energy Technology Data Exchange (ETDEWEB)

Niaz, Shanawer, E-mail: shanawersi@gmail.com [Department of Physics, Bilkent University, Ankara 06800 (Turkey); Molecular Engineering Laboratory, at the Department of Physics, University of Patras, Patras, GR-26500 (Greece); Zdetsis, Aristides D.; Koukaras, Emmanuel N. [Molecular Engineering Laboratory, at the Department of Physics, University of Patras, Patras, GR-26500 (Greece); Gülseren, Oǧuz [Department of Physics, Bilkent University, Ankara 06800 (Turkey); Sadiq, Imran [Centre of Excellence in Solid State Physics, University of the Punjab, Lahore (Pakistan)

2016-11-30

Highlights: • Understanding surface science of oxygenated silicon nanocrystals by means of their composition, stoichiometry and spatial distribution. • Drastic change observed in binding energy, localization of frontier orbitals and HOMO-LUMO gap up to 1.48 eV. • Might be a safe alternative of size dependent bandgap tunability. - Abstract: In most of the realistic ab initio and model calculations which have appeared on the emission of light from silicon nanocrystals, the role of surface oxygen has been usually ignored, underestimated or completely ruled out. We investigate theoretically, by density functional theory (DFT/B3LYP) possible modes of oxygen bonding in hydrogen terminated silicon quantum dots using as a representative case of the Si{sub 29} nanocrystal. We have considered Bridge-bonded oxygen (BBO), Doubly-bonded oxygen (DBO), hydroxyl (OH) and Mix of these oxidizing agents. Due to stoichiometry, all comparisons performed are unbiased with respect to composition whereas spatial distribution of oxygen species pointed out drastic change in electronic and cohesive characteristics of nanocrytals. From an overall perspective of this study, it is shown that bridge bonded oxygenated Si nanocrystals accompanied by Mix have higher binding energies and large electronic gap compared to nanocrystals with doubly bonded oxygen atoms. In addition, it is observed that the presence of OH along with BBO, DBO and mixed configurations further lowers electronic gaps and binding energies but trends in same fashion. It is also demonstrated that within same composition, oxidizing constituent, along with their spatial distribution substantially alters binding energy, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) gap (up to 1.48 eV) and localization of frontier orbitals.

Systematic spatial and stoichiometric screening towards understanding the surface of ultrasmall oxygenated silicon nanocrystal

International Nuclear Information System (INIS)

Niaz, Shanawer; Zdetsis, Aristides D.; Koukaras, Emmanuel N.; Gülseren, Oǧuz; Sadiq, Imran

2016-01-01

Highlights: • Understanding surface science of oxygenated silicon nanocrystals by means of their composition, stoichiometry and spatial distribution. • Drastic change observed in binding energy, localization of frontier orbitals and HOMO-LUMO gap up to 1.48 eV. • Might be a safe alternative of size dependent bandgap tunability. - Abstract: In most of the realistic ab initio and model calculations which have appeared on the emission of light from silicon nanocrystals, the role of surface oxygen has been usually ignored, underestimated or completely ruled out. We investigate theoretically, by density functional theory (DFT/B3LYP) possible modes of oxygen bonding in hydrogen terminated silicon quantum dots using as a representative case of the Si 29 nanocrystal. We have considered Bridge-bonded oxygen (BBO), Doubly-bonded oxygen (DBO), hydroxyl (OH) and Mix of these oxidizing agents. Due to stoichiometry, all comparisons performed are unbiased with respect to composition whereas spatial distribution of oxygen species pointed out drastic change in electronic and cohesive characteristics of nanocrytals. From an overall perspective of this study, it is shown that bridge bonded oxygenated Si nanocrystals accompanied by Mix have higher binding energies and large electronic gap compared to nanocrystals with doubly bonded oxygen atoms. In addition, it is observed that the presence of OH along with BBO, DBO and mixed configurations further lowers electronic gaps and binding energies but trends in same fashion. It is also demonstrated that within same composition, oxidizing constituent, along with their spatial distribution substantially alters binding energy, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) gap (up to 1.48 eV) and localization of frontier orbitals.

Quantum-chemical study of the geometric and electronic structure of the chromate anion CrO42- and a chromate group on the surface of finely divided silica by the CNDO/2 method

International Nuclear Information System (INIS)

Plyuto, I.V.; Shpak, A.P.; Plyuto, Yu.V.; Chuiko, A.A.

1989-01-01

A comparative study of the geometric and electronic structure of the chromate anion CrO 4 2- and a chromate group on the surface of finely divided silica (≡Si-O) 2 - CrO 2 , which was simulated by a CrO 9 Si 6 H 12 cluster, has been carried out by the SCF-MO-LCAO method in the all-valence-electron CNDO/2 approximation. The data obtained on the equilibrium geometry of the chromate group attest to the formation of a double bond between the Cr atom and each O atom (which is not bonded to Si). It has been shown that the support has a significant stabilizing in fluence on the energy of the MO's of the chromate group. The chromate group on an SiO 2 surface is characterized by partial delocalization of the frontier MO's among the skeletal bonds; however, the dominant contribution to the HOMO is made by the 2p AO of the oxygen atoms in the coordination shell of the Cr atom (∼70%), and the dominant contribution to the LUMO is made by the 3d AO of the chromium atom (∼50%). The positions and composition of the lowest unoccupied molecular orbitals point out the possibility of the display of electron-acceptor properties by a chromate group of an SiO 2 surface

Systematic spatial and stoichiometric screening towards understanding the surface of ultrasmall oxygenated silicon nanocrystal

Science.gov (United States)

Niaz, Shanawer; Zdetsis, Aristides D.; Koukaras, Emmanuel N.; Gülseren, Oǧuz; Sadiq, Imran

2016-11-01

In most of the realistic ab initio and model calculations which have appeared on the emission of light from silicon nanocrystals, the role of surface oxygen has been usually ignored, underestimated or completely ruled out. We investigate theoretically, by density functional theory (DFT/B3LYP) possible modes of oxygen bonding in hydrogen terminated silicon quantum dots using as a representative case of the Si29 nanocrystal. We have considered Bridge-bonded oxygen (BBO), Doubly-bonded oxygen (DBO), hydroxyl (OH) and Mix of these oxidizing agents. Due to stoichiometry, all comparisons performed are unbiased with respect to composition whereas spatial distribution of oxygen species pointed out drastic change in electronic and cohesive characteristics of nanocrytals. From an overall perspective of this study, it is shown that bridge bonded oxygenated Si nanocrystals accompanied by Mix have higher binding energies and large electronic gap compared to nanocrystals with doubly bonded oxygen atoms. In addition, it is observed that the presence of OH along with BBO, DBO and mixed configurations further lowers electronic gaps and binding energies but trends in same fashion. It is also demonstrated that within same composition, oxidizing constituent, along with their spatial distribution substantially alters binding energy, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) gap (up to 1.48 eV) and localization of frontier orbitals.

Current–voltage characteristics of manganite–titanite perovskite junctions

Directory of Open Access Journals (Sweden)

Benedikt Ifland

2015-07-01

Full Text Available After a general introduction into the Shockley theory of current voltage (J–V characteristics of inorganic and organic semiconductor junctions of different bandwidth, we apply the Shockley theory-based, one diode model to a new type of perovskite junctions with polaronic charge carriers. In particular, we studied manganite–titanate p–n heterojunctions made of n-doped SrTi1−yNbyO3, y = 0.002 and p-doped Pr1−xCaxMnO3, x = 0.34 having a strongly correlated electron system. The diffusion length of the polaron carriers was analyzed by electron beam-induced current (EBIC in a thin cross plane lamella of the junction. In the J–V characteristics, the polaronic nature of the charge carriers is exhibited mainly by the temperature dependence of the microscopic parameters, such as the hopping mobility of the series resistance and a colossal electro-resistance (CER effect in the parallel resistance. We conclude that a modification of the Shockley equation incorporating voltage-dependent microscopic polaron parameters is required. Specifically, the voltage dependence of the reverse saturation current density is analyzed and interpreted as a voltage-dependent electron–polaron hole–polaron pair generation and separation at the interface.

Properties and modification of two-dimensional electronic states on noble metals; Eigenschaften und Modifikation zweidimensionaler Elektronenzustaende auf Edelmetallen

Energy Technology Data Exchange (ETDEWEB)

Forster, F.

2007-07-06

In this thesis investigations on two-dimensional electronic structures of (111)-noble metal surfaces and the influence of various adsorbates upon them is presented. It chiefly focuses on the surface-localized Shockley states of Cu, Ag and Au and their band dispersion (binding energy, band mass, and spin-orbit splitting) which turns out to be a sensitive probe for surface modifications induced by adsorption processes. Angular resolved photoelectron spectroscopy enables the observation of even subtle changes in the electronic band structure of these two dimensional systems. Different mechanisms taking place at surfaces and the substrate/adsorbate interfaces influence the Shockley state in a different manner and will be analyzed using suitable adsorbate model systems. The experimental results are matched with appropriate theoretical models like the phase accumulation model and the nearly-free electron model and - if possible - with ab initio calculations based on density functional theory. This allows for the integration of the results into a stringent overall picture. The influence of sub-monolayer adsorption of Na upon the surface state regarding the significant change in surface work function is determined. A systematic study of the physisorption of noble gases shows the effect of the repulsive adsorbate-substrate interaction upon the electrons of the surface state. A step-by-step coverage of the Cu and Au(111) surfaces by monolayers of Ag creates a gradual change in the surface potential and causes the surface state to become increasingly Ag-like. For N=7 ML thick and layer-by-layer growing Ag films on Au(111), new two-dimensional electronic structures can be observed, which are attributed to the quantum well states of the Ag adsorbate. The question whether they are localized within the Ag-layer or substantially within the substrate is resolved by the investigation of their energetic and spatial evolution with increasing Ag-film thicknesses N. For this, beside the

Electrical characterizations of MIS structures based on variable-gap n(p)-HgCdTe grown by MBE on Si(0 1 3) substrates

Science.gov (United States)

Voitsekhovskii, A. V.; Nesmelov, S. N.; Dzyadukh, S. M.; Varavin, V. S.; Dvoretskii, S. A.; Mikhailov, N. N.; Yakushev, M. V.; Sidorov, G. Yu.

2017-12-01

Metal-insulator-semiconductor (MIS) structures based on n(p)-Hg1-xCdxTe (x = 0.22-0.40) with near-surface variable-gap layers were grown by the molecular-beam epitaxy (MBE) technique on the Si (0 1 3) substrates. Electrical properties of MIS structures were investigated experimentally at various temperatures (9-77 K) and directions of voltage sweep. The ;narrow swing; technique was used to determine the spectra of fast surface states with the exception of hysteresis effects. It is established that the density of fast surface states at the MCT/Al2O3 interface at a minimum does not exceed 3 × 1010 eV-1 × cm-2. For MIS structures based on n-MCT/Si(0 1 3), the differential resistance of the space-charge region in strong inversion mode in the temperature range 50-90 K is limited by the Shockley-Read-Hall generation in the space-charge region.

Fermi-surface reconstruction and the origin of high-temperature superconductivity

International Nuclear Information System (INIS)

Norman, M.R.

2010-01-01

In crystalline lattices, the conduction electrons form waves, known as Bloch states, characterized by a momentum vector k. The defining characteristic of metals is the surface in momentum space that separates occupied from unoccupied states. This 'Fermi' surface may seem like an abstract concept, but it can be measured and its shape can have profound consequences for the thermal, electronic, and magnetic properties of a material. In the presence of an external magnetic field B, electrons in a metal spiral around the field direction, and within a semiclassical momentum-space picture, orbit around the Fermi surface. Physical properties, such as the magnetization, involve a sum over these orbits, with extremal orbits on the Fermi surface, i.e., orbits with minimal or maximal area, dominating the sum (Fig. 1(a)). Upon quantization, the resulting electron energy spectrum consists of Landau levels separated by the cyclotron energy, which is proportional to the magnetic field. As the magnetic field causes subsequent Landau levels to cross through the Fermi energy, physical quantities, such as the magnetization or resistivity, oscillate in response. It turns out that the period of these oscillations, when plotted as a function of 1/B, is proportional to the area of the extremal orbit in a plane perpendicular to the applied field (Fig. 1(b)). The power of the quantum oscillation technique is obvious: By changing the field direction, one can map out the Fermi surface, much like a blind man feeling an elephant. The nature and topology of the Fermi surface in high-T c cuprates has been debated for many years. Soon after the materials were discovered by Bednorz and Mueller, it was realized that superconductivity was obtained by doping carriers into a parent insulating state. This insulating state appears to be due to strong electronic correlations, and is known as a Mott insulator. In the case of cuprates, the electronic interactions force the electrons on the copper ion

Water resources of the Santa Ysabel and Mesa Grande Indian Reservations, San Diego County, California

Science.gov (United States)

Freckleton, John R.

1981-01-01

The Santa Ysabel (consisting of three tracts) and Mesa Grande Indian Reservations are in north-central San Diego County, Calif. On both reservations fractured and weathered igneous and metamorphic rocks and alluvium are water bearing; however, no wells are known to derive their water entirely from alluvium. Well yields range from 2.5 to 250 gallons per minute. Springs occur where saturated fractured or weathered material intersects the land surface. Spring discharge ranged from 0 gallon per minute (November 1979) to 9.4 gallons per minute (November 1979). Few data are available for the surface water characteristics of the study area. One-time measurements of discharge at selected stream sites were made in late November 1979 and late May 1980; discharges ranged from less than 0.01 cubic foot per second to an estimated 3 cubic feet per second. Further study of the surface-water systems would provide a basis for estimating their development potential. The existing water-supply development on the Santa Ysabel Indian Reservation is adequate for the present residents. The Mesa Grande reservation was unoccupied in 1952, was reportedly unoccupied in November 1979, and has no developed water supply. Additional water can be developed for both reservations from the igneous and metamorphic rock, from presently undeveloped springs, and from perennial reaches of the larger streams. Except for excessive iron and sodium at some ground-water sites and excessive sodium at a few surface-water sites, the water is of suitable quality for domestic and agricultural use. (USGS)

Super high voltage Schottky diode with low leakage current for x- and γ-ray detector application

International Nuclear Information System (INIS)

Kosyachenko, L. A.; Sklyarchuk, V. M.; Sklyarchuk, O. F.; Maslyanchuk, O. L.; Gnatyuk, V. A.; Aoki, T.

2009-01-01

A significant improvement in x-/γ-ray detector performance has been achieved by forming both rectifying and near-Ohmic contacts by the deposition of Ni on opposite surfaces of semi-insulating CdTe crystals pretreated by special chemical etching and Ar-ion bombardment with different parameters. The reduced injection of the minority carriers from the near-Ohmic contact in the neutral part of the diode provides low leakage current even at high bias ( 2 at 2000 V and 293 K). The electrical properties of the detectors are well described quantitatively by the generation-recombination Sah-Noyce-Shockley theory excepting the high reverse voltage range where some injection of minority carriers takes place

Availability of endogenous peptides limits expression of an M3a-Ld major histocompatibility complex class I chimera

Science.gov (United States)

1994-01-01

Taking advantage of our understanding of the peptide specificity of the major histocompatibility complex class I-b molecule M3a, we sought to determine why these molecules are poorly represented on the cell surface. To this end we constructed a chimeric molecule with the alpha 1 and alpha 2 domains of M3a and alpha 3 of Ld thereby allowing use of available monoclonal antibodies to quantify surface expression. Transfected, but not control, B10.CAS2 (H-2M3b) cells were lysed readily by M3a-restricted monoclonal cytotoxic T lymphocytes. Thus, the chimera bound, trafficked, and presented endogenous mitochondrial peptides. However, despite high levels of M3a-Ld mRNA, transfectants were negative by surface staining. This finding was consistent with inefficient trafficking to the cell surface. Incubation at 26 degrees C, thought to permit trafficking of unoccupied heavy (H) chains, resulted in detectable cell surface expression of chimeric molecules. Incubation with exogenous peptide at 26 degrees C (but not at 37 degrees C) greatly enhanced expression of M3a-Ld molecules in a dose- dependent manner, suggesting stabilization of unoccupied molecules. Stable association of beta 2-microglobulin with the chimeric H chain was observed in labeled cell lysates only in the presence of exogenous specific peptide, indicating that peptide is required for the formation of a ternary complex. These results indicate that surface expression of M3a-Ld is limited largely by the steady-state availability of endogenous peptides. Since most known M3a-binding peptides are N- formylated, native M3a may normally be expressed at high levels only during infection by intracellular bacteria. PMID:8270862

Local Electrical Response in Alkaline-Doped Electrodeposited CuInSe2/Cu Films

Directory of Open Access Journals (Sweden)

Javier A. Barón-Miranda

2016-12-01

Full Text Available The local electrical response in alkaline-doped CuInSe2 films prepared by single-step electrodeposition onto Cu substrates was studied by current-sensing atomic force microscopy. The CuInSe2 (CIS films were prepared from single baths containing the dopant ions (Li, Na, K or Cs and were studied by X-ray diffraction, scanning electron microscopy, energy dispersive X-ray spectroscopy and photocurrent response. Increased crystallinity and surface texturing as the ion size increased were observed, as well as an enhanced photocurrent response in Cs-doped CIS. Li- and Na-doped films had larger conductivity than the undoped film while the K- and Cs-doped samples displayed shorter currents and the current images indicated strong charge accumulation in the K- and Cs-doped films, forming surface capacitors. Corrected current-sensing AFM IV curves were adjusted with the Shockley equation.

Understanding the Adsorption of CuPc and ZnPc on Noble Metal Surfaces by Combining Quantum-Mechanical Modelling and Photoelectron Spectroscopy

Directory of Open Access Journals (Sweden)

Yu Li Huang

2014-03-01

Full Text Available Phthalocyanines are an important class of organic semiconductors and, thus, their interfaces with metals are both of fundamental and practical relevance. In the present contribution we provide a combined theoretical and experimental study, in which we show that state-of-the-art quantum-mechanical simulations are nowadays capable of treating most properties of such interfaces in a quantitatively reliable manner. This is shown for Cu-phthalocyanine (CuPc and Zn-phthalocyanine (ZnPc on Au(111 and Ag(111 surfaces. Using a recently developed approach for efficiently treating van der Waals (vdW interactions at metal/organic interfaces, we calculate adsorption geometries in excellent agreement with experiments. With these geometries available, we are then able to accurately describe the interfacial electronic structure arising from molecular adsorption. We find that bonding is dominated by vdW forces for all studied interfaces. Concomitantly, charge rearrangements on Au(111 are exclusively due to Pauli pushback. On Ag(111, we additionally observe charge transfer from the metal to one of the spin-channels associated with the lowest unoccupied π-states of the molecules. Comparing the interfacial density of states with our ultraviolet photoelectron spectroscopy (UPS experiments, we find that the use of a hybrid functionals is necessary to obtain the correct order of the electronic states.

Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy.

Science.gov (United States)

Huang, Yu Li; Wruss, Elisabeth; Egger, David A; Kera, Satoshi; Ueno, Nobuo; Saidi, Wissam A; Bucko, Tomas; Wee, Andrew T S; Zojer, Egbert

2014-03-07

Phthalocyanines are an important class of organic semiconductors and, thus, their interfaces with metals are both of fundamental and practical relevance. In the present contribution we provide a combined theoretical and experimental study, in which we show that state-of-the-art quantum-mechanical simulations are nowadays capable of treating most properties of such interfaces in a quantitatively reliable manner. This is shown for Cu-phthalocyanine (CuPc) and Zn-phthalocyanine (ZnPc) on Au(111) and Ag(111) surfaces. Using a recently developed approach for efficiently treating van der Waals (vdW) interactions at metal/organic interfaces, we calculate adsorption geometries in excellent agreement with experiments. With these geometries available, we are then able to accurately describe the interfacial electronic structure arising from molecular adsorption. We find that bonding is dominated by vdW forces for all studied interfaces. Concomitantly, charge rearrangements on Au(111) are exclusively due to Pauli pushback. On Ag(111), we additionally observe charge transfer from the metal to one of the spin-channels associated with the lowest unoccupied π-states of the molecules. Comparing the interfacial density of states with our ultraviolet photoelectron spectroscopy (UPS) experiments, we find that the use of a hybrid functionals is necessary to obtain the correct order of the electronic states.

The idea factory: Bell Labs and the great age of American innovation

National Research Council Canada - National Science Library

Gertner, Jon

2012-01-01

.... And at its heart this is a story about a small group of brilliant and eccentric men including Mervin Kelly, Bill Shockley, Claude Shannon, John Pierce, and Bill Baker who spent their careers at Bell Labs...

Band structure of TiO sub 2 -doped yttria-stabilized zirconia probed by soft-x-ray spectroscopy

CERN Document Server

Higuchi, T; Kobayashi, K; Yamaguchi, S; Fukushima, A; Shin, S

2003-01-01

The electronic structure of TiO sub 2 -doped yttria-stabilized zirconia (YSZ) has been studied by soft-X-ray emission spectroscopy (SXES) and X-ray absorption spectroscopy (XAS). The valence band is mainly composed of the O 2p state. The O 1s XAS spectrum exhibits the existence of the Ti 3d unoccupied state under the Zr 4d conduction band. The intensity of the Ti 3d unoccupied state increases with increasing TiO sub 2 concentration. The energy separation between the top of the valence band and the bottom of the Ti 3d unoccupied state is in accord with the energy gap, as expected from dc-polarization and total conductivity measurements. (author)

Detailed balance and reciprocity in solar cells

Energy Technology Data Exchange (ETDEWEB)

Kirchartz, Thomas; Rau, Uwe [IEF5-Photovoltaik, Forschungszentrum Juelich, 52425 Juelich (Germany)

2008-12-15

The limiting efficiency of photovoltaic devices follows from the detailed balance of absorption and emission of a diode according to the Shockley-Queisser theory. However, the principle of detailed balance has more implications for the understanding of photovoltaic devices than only defining the efficiency limit. We show how reciprocity relations between carrier collection and dark carrier injection, between electroluminescence emission and photovoltaic quantum efficiency and between open circuit voltage and light emitting diode quantum efficiency all follow from the principle of detailed balance. We also discuss the validity range of the Shockley-Queisser limit and the reciprocity relations. Discussing the validity of the reciprocity relations helps to deepen the understanding of photovoltaic devices and allows us to identify interrelationships between the superposition principle, the diode ideality and the reciprocity relations. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Formation of Molecular Networks: Tailored Quantum Boxes and Behavior of Adsorbed CO in Them

Science.gov (United States)

Wyrick, Jon; Sun, Dezheng; Kim, Dae-Ho; Cheng, Zhihai; Lu, Wenhao; Zhu, Yeming; Luo, Miaomiao; Kim, Yong Su; Rotenberg, Eli; Kim, Kwangmoo; Einstein, T. L.; Bartels, Ludwig

2011-03-01

We show that the behavior of CO adsorbed into the pores of large regular networks on Cu(111) is significantly affected by their nano-scale lateral confinement and that formation of the networks themselves is directed by the Shockley surface state. Saturation coverages of CO are found to exhibit persistent dislocation lines; at lower coverages their mobility increases. Individual CO within the pores titrate the surface state, providing crucial information for understanding formation of the network as a result of optimization of the number N of electrons bound within each pore. Determination of N is based on quinone-coverage-dependent UPS data and an analysis of states of particles in a pore-shaped box (verified by CO's titration); a wide range of possible pore shapes and sizes has been considered. Work at UCR supported by NSF CHE 07-49949; at UMD by NSF CHE 07-50334 & UMD NSF-MRSEC DMR 05-20471.

Dynamic characteristics of nanoindentation using atomistic simulation

International Nuclear Information System (INIS)

Fang, Te-Hua; Chang, Wen-Yang; Huang, Jian-Jin

2009-01-01

Atomistic simulations are used to investigate how the nanoindentation mechanism influences dislocation nucleation under molecular dynamic behavior on the aluminum (0 0 1) surface. The characteristics of molecular dynamics in terms of various nucleation criteria are explored, including various molecular models, a multi-step load/unload cycle, deformation mechanism of atoms, tilt angle of the indenter, and slip vectors. Simulation results show that both the plastic energy and the adhesive force increase with increasing nanoindentation depths. The maximum forces for all indentation depths decrease with increasing multi-step load/unload cycle time. Dislocation nucleation, gliding, and interaction occur along Shockley partials on (1 1 1) slip planes. The indentation force applied along the normal direction, a tilt angle of 0 o , is smaller than the force component that acts on the surface atoms. The corresponding slip vector of the atoms in the (1 1 1) plane has low-energy sessile stair-rod dislocations in the pyramid of intrinsic stacking faults.

Dynamic characteristics of nanoindentation using atomistic simulation

Energy Technology Data Exchange (ETDEWEB)

Fang, Te-Hua, E-mail: fang.tehua@msa.hinet.net [Institute of Mechanical and Electromechanical Engineering, National Formosa University, Yunlin 632, Taiwan (China); Chang, Wen-Yang [Microsystems Technology Center, Industrial Technology Research Institute, Tainan 709, Taiwan (China); Huang, Jian-Jin [Institute of Mechanical and Electromechanical Engineering, National Formosa University, Yunlin 632, Taiwan (China)

2009-06-15

Atomistic simulations are used to investigate how the nanoindentation mechanism influences dislocation nucleation under molecular dynamic behavior on the aluminum (0 0 1) surface. The characteristics of molecular dynamics in terms of various nucleation criteria are explored, including various molecular models, a multi-step load/unload cycle, deformation mechanism of atoms, tilt angle of the indenter, and slip vectors. Simulation results show that both the plastic energy and the adhesive force increase with increasing nanoindentation depths. The maximum forces for all indentation depths decrease with increasing multi-step load/unload cycle time. Dislocation nucleation, gliding, and interaction occur along Shockley partials on (1 1 1) slip planes. The indentation force applied along the normal direction, a tilt angle of 0{sup o}, is smaller than the force component that acts on the surface atoms. The corresponding slip vector of the atoms in the (1 1 1) plane has low-energy sessile stair-rod dislocations in the pyramid of intrinsic stacking faults.

Long-lived hot-carrier light emission and large blue shift in formamidinium tin triiodide perovskites

NARCIS (Netherlands)

Fang, Hong-Hua; Adjokatse, Sampson; Shao, Shuyan; Even, Jacky; Loi, Maria Antonietta

2018-01-01

A long-lived hot carrier population is critical in order to develop working hot carrier photovoltaic devices with efficiencies exceeding the Shockley-Queisser limit. Here, we report photoluminescence from hot-carriers with unexpectedly long lifetime (a few ns) in formamidinium tin triiodide. An

Interface doping of conjugated organic films by means of diffusion of atomic components from the surfaces of semiconductors and of metal oxides.

Science.gov (United States)

Komolov, A S; Akhremtchik, S N; Lazneva, E F

2011-08-15

The paper reports the results on the interface formation of 5-10 nm thick conjugated layers of Cu-phthalocyanine (CuPc) with a number of solid surfaces: polycrystalline Au, (SiO(2))n-Si, ZnO(0 0 0 1), Si(1 0 0), Ge(1 1 1), CdS(0 0 0 1) and GaAs(1 0 0). The results were obtained using Auger electron spectroscopy (AES) and low-energy target current electron spectroscopy (TCS). The organic overlayers were thermally deposited in situ in UHV onto substrate surfaces. The island-like organic deposits were excluded from the analysis so that only uniform organic deposits were considered. In the cases of polycrystalline Au, Si(1 0 0) and Ge(1 1 1) substrates the AES peaks of the substrate material attenuated down to the zero noise level upon the increase of the CuPc film thickness of 8-10 nm. The peaks corresponding to oxygen atoms in the case of SiO(2) substrate, and to atoms from the ZnO, GaAs and CdS substrates were clearly registered in the AES spectra of the 8-10 nm thick CuPc deposits. The relative concentration of the substrate atomic components diffused into the film was different from their relative concentration at the pure substrate surface. The concentration of the substrate dopant atoms in the CuPc film was estimated as one atom per one CuPc molecule. Using the target current electron spectroscopy, it was shown that the substrate atoms admixed in the CuPc film account for the appearance of a new peak in the density of unoccupied electronic states. Formation of intermediate TCS spectra until the CuPc deposit reaches 2-3 nm was observed in the cases of GaAs(1 0 0), ZnO(0 0 0 1), Ge(1 1 1) surfaces. The intermediate spectra show a less pronounced peak structure different from the one typical for the CuPc films. It was suggested that the intermediate layer was formed by the CuPc molecules fully or partially decomposed due to the interaction with the relatively reactive semiconductor surfaces. Copyright © 2010 Elsevier B.V. All rights reserved.

Elektron energy-loss spectroscopy on p-type doped high-Tc superconductors and undoped parent compounds

International Nuclear Information System (INIS)

Romberg, H.

1991-12-01

In this work the electronic structure of HTSC, mainly La 2-x Sr x CuO 4+y and YBa 2 Cu 3 O 7-y , was investigated by electron energy-loss spectroscopy (EELS). Core-level spectroscopy on the O 1s level yields information on the quantity and character of unoccupied O 2p-states near the Fermi level. In the undoped parent compounds of the HTSC, an admixture of ≥ 10% unoccupied O 2p-states to the conduction band (Cu 3d 10 band or upper Hubbard band) is observed. These O 2p-states are polarized parallel to the CuO 2 -plane (La 2 CuO 4 and Nd 2 CuO 4 ). In La 2 CuO 4 , Nd 2 CuO 4 , YBa 2 Cu 3 O 6 , Bi 2 Sr 2 CaCu 2 O 8 and Tl 2 Ba 2 CaCu 2 O 8 , the unoccupied Cu 3d-states are mainly polarized in the CuO 2 plane an admixture of about 10% to 20% of probably Cu 3d 3z 2 -r 2 states. A similar behaviour in the planes and chains in YBa 2 Cu 3 O 7 is in accordance with the experimental data. The observation of unoccupied states polarized orthogonal to the CuO 2 plane demands consideration of these states in theoretical models. No difference in energetic positions of unoccupied Cu 3d x 2 -y 2 and Cu 3d 3z 2 -r 2 states was observed in disagreement with some X-ray absorption data. Thus, theoretical models which correlate T c -values with this energy difference, are disproved. There is evidence for some admixture of unoccupied Cu 3d 3z 2 -r 2 states but no sign of a separate Cu 3d 3z 2 -r 2 band which was proposed to cross the Fermi level upon doping. Low energy EELS data have provided the dielectric function between 0.5 and 50 eV. (orig./GSCH) [de

Probing Interfacial Water on Nanodiamonds in Colloidal Dispersion.

Science.gov (United States)

Petit, Tristan; Yuzawa, Hayato; Nagasaka, Masanari; Yamanoi, Ryoko; Osawa, Eiji; Kosugi, Nobuhiro; Aziz, Emad F

2015-08-06

The structure of interfacial water layers around nanoparticles dispersed in an aqueous environment may have a significant impact on their reactivity and on their interaction with biological species. Using transmission soft X-ray absorption spectroscopy in liquid, we demonstrate that the unoccupied electronic states of oxygen atoms from water molecules in aqueous colloidal dispersions of nanodiamonds have a different signature than bulk water. X-ray absorption spectroscopy can thus probe interfacial water molecules in colloidal dispersions. The impacts of nanodiamond surface chemistry and concentration on interfacial water electronic signature are discussed.

Microspot two-photon photoemission spectroscopy for CuPc film on HOPG

International Nuclear Information System (INIS)

Yamada, T.; Yamamoto, R.; Munakata, T.

2015-01-01

Highlights: • Unoccupied levels of CuPc/HOPG are assigned by using 2PPE microspectroscopy. • Lateral distribution of unoccupied energy levels is imaged. • Modified IPS stabilized by the hole localized in the 2nd layer molecule is identified. - Abstract: Microspot two-photon photoemission (micro-2PPE) spectroscopy has been applied to measure the lateral distribution of unoccupied levels on copper phthalocyanine (CuPc) film on HOPG. In addition to the LUMO-derived level and the image potential state (IPS) on the film, we identified the modified IPS which is stabilized by the hole localized in a molecule. We show that modified IPS is observed only on bilayer area, reflecting the localization of the hole in a molecule. The modified IPS is absent on monolayer area, because the hole strongly interacts with substrate.

Non-Poissonian photon statistics from macroscopic photon cutting materials

NARCIS (Netherlands)

De Jong, Mathijs; Meijerink, A; Rabouw, Freddy T.

2017-01-01

In optical materials energy is usually extracted only from the lowest excited state, resulting in fundamental energy-efficiency limits such as the Shockley-Queisser limit for single-junction solar cells. Photon-cutting materials provide a way around such limits by absorbing high-energy photons and

Indoor and outdoor particulate matter in primary school classrooms with fan-assisted natural ventilation in Singapore.

Science.gov (United States)

Chen, Ailu; Gall, Elliott T; Chang, Victor W C

2016-09-01

We conducted multiday continuous monitoring of indoor and outdoor particulate matter (PM) in classrooms with fan-assisted natural ventilation (NV) at five primary schools in Singapore. We monitored size-resolved number concentration of PM with diameter 0.3-10 μm at all schools and alveolar deposited surface area concentrations of PM with diameter 0.01-1.0 μm (SA0.01-1.0) at two schools. Results show that, during the monitoring period, schools closer to expressways and in the downtown area had 2-3 times higher outdoor PM0.3-1.0 number concentrations than schools located in suburban areas. Average indoor SA0.01-1.0 was 115-118 μm(2) cm(-3) during periods of occupancy and 72-87 μm(2) cm(-3) during unoccupied periods. There were close indoor and outdoor correlations for fine PM during both occupied and unoccupied periods (Pearson's r = 0.84-1.0) while the correlations for coarse PM were weak during the occupied periods (r = 0.13-0.74). Across all the schools, the size-resolved indoor/outdoor PM ratios (I/O ratios) were 0.81 to 1.58 and 0.61 to 0.95 during occupied and unoccupied periods, respectively, and average infiltration factors were 0.64 to 0.94. Average PM net emission rates, calculated during periods of occupancy in the classrooms, were lower than or in the lower range of emission rates reported in the literature. This study also reveals that indoor fine and submicron PM predominantly come from outdoor sources, while indoor sources associated with occupancy may be important for coarse PM even when the classrooms have high air exchange rates.

SnS nanoparticles to boost CuInS2 solar cells

NARCIS (Netherlands)

Prastani, C.

2015-01-01

To make photovoltaics a competitive energy source it is essential to increase its energy conversion efficiency. Quantum dots can play an important role to overcome the Shockley-Queisser efficiency limit. Theoretically, a quantum dot based Intermediate Band solar cell can reach an efficiency of 63.2%

Low temperature surface passivation of crystalline silicon and its application to interdigitated back contact silicon heterojunction (ibc-shj) solar cell

Science.gov (United States)

Shu, Zhan

With the absence of shading loss together with improved quality of surface passivation introduced by low temperature processed amorphous silicon crystalline silicon (a-Si:H/c-Si) heterojunction, the interdigitated back contact silicon heterojunction (IBC-SHJ) solar cell exhibits a potential for higher conversion efficiency and lower cost than a traditional front contact diffused junction solar cell. In such solar cells, the front surface passivation is of great importance to achieve both high open-circuit voltage (Voc) and short-circuit current (Jsc). Therefore, the motivation of this work is to develop a low temperature processed structure for the front surface passivation of IBC-SHJ solar cells, which must have an excellent and stable passivation quality as well as a good anti-reflection property. Four different thin film materials/structures were studied and evaluated for this purpose, namely: amorphous silicon nitride (a-SiNx:H), thick amorphous silicon film (a-Si:H), amorphous silicon/silicon nitride/silicon carbide (a-Si:H/a-SiN x:H/a-SiC:H) stack structure with an ultra-thin a-Si:H layer, and zinc sulfide (ZnS). It was demonstrated that the a-Si:H/a-SiNx:H/a-SiC:H stack surpasses other candidates due to both of its excellent surface passivation quality (SRVSi surface is found to be resulted from (i) field effect passivation due to the positive fixed charge (Q fix~1x1011 cm-2 with 5 nm a-Si:H layer) in a-SiNx:H as measured from capacitance-voltage technique, and (ii) reduced defect state density (mid-gap Dit~4x1010 cm-2eV-1) at a-Si:H/c-Si interface provided by a 5 nm thick a-Si:H layer, as characterized by conductance-frequency measurements. Paralleled with the experimental studies, a computer program was developed in this work based on the extended Shockley-Read-Hall (SRH) model of surface recombination. With the help of this program, the experimental injection level dependent SRV curves of the stack passivated c-Si samples were successfully reproduced and

The efficiency limit of CH3NH3PbI3 perovskite solar cells

International Nuclear Information System (INIS)

Sha, Wei E. I.; Ren, Xingang; Chen, Luzhou; Choy, Wallace C. H.

2015-01-01

With the consideration of photon recycling effect, the efficiency limit of methylammonium lead iodide (CH 3 NH 3 PbI 3 ) perovskite solar cells is predicted by a detailed balance model. To obtain convincing predictions, both AM 1.5 spectrum of Sun and experimentally measured complex refractive index of perovskite material are employed in the detailed balance model. The roles of light trapping and angular restriction in improving the maximal output power of thin-film perovskite solar cells are also clarified. The efficiency limit of perovskite cells (without the angular restriction) is about 31%, which approaches to Shockley-Queisser limit (33%) achievable by gallium arsenide (GaAs) cells. Moreover, the Shockley-Queisser limit could be reached with a 200 nm-thick perovskite solar cell, through integrating a wavelength-dependent angular-restriction design with a textured light-trapping structure. Additionally, the influence of the trap-assisted nonradiative recombination on the device efficiency is investigated. The work is fundamentally important to high-performance perovskite photovoltaics

Recombination Parameters for Antimonide-Based Semiconductors using RF Photoreflection Techniques

International Nuclear Information System (INIS)

Kumar, R.J.; Borrego, J.M.; Dutta, P.S.; Gutmann, R.J.; Wang, C.A.; Martinelli, R.U.; Nichols, G.

2002-01-01

RF photoreflection measurements and PC-1D simulations have been used to evaluate bulk and surface recombination parameters in antimonide-based materials. PC-1D is used to simulate the photoconductivity response of antimonide-based substrates and doubly-capped epitaxial layers and also to determine how to extract the recombination parameters using experimental results. Excellent agreement has been obtained with a first-order model and test structure simulation when Shockley-Reed-Hall (SRH) recombination is the bulk recombination process. When radiative, Auger and surface recombination are included, the simulation results show good agreement with the model. RF photoreflection measurements and simulations using PC-1D are compatible with a radiative recombination coefficient (B) of approximately 5 x 10 -11 cm 3 /s, Auger coefficient (C) ∼ 1.0 x 10 -28 cm 6 /s and surface recombination velocity (SRV) ∼ 600 cm/s for 0.50-0.55 eV doubly-capped InGaAsSb material with GaSb capping layers using the experimentally determined active layer doping of 2 x 10 17 cm -3 . Photon recycling, neglected in the analysis and simulations presented, will affect the extracted recombination parameters to some extent

Electronic structure of YBa2Cu3O/sub 7-//sub δ/ including strong correlation effects

International Nuclear Information System (INIS)

Costa-Quintana, J.; Lopez-Aguilar, F.; Balle, S.; Salvador, R.

1989-01-01

The occupied and unoccupied valence-band density of states of YBa 2 Cu 3 O/sub 7-//sub δ/ is determined considering a coherent potential which includes the Coulomb intrasite d-d correlation. The p states tend to be all occupied and, as a consequence, the most localized d states with the XZ symmetry tend to be unoccupied giving rise to an upper Hubbard band. This picture is in good agreement with the direct and inverse photoemission spectroscopies

Origin of the Giant Honeycomb Network of Quinones on Cu(111)

Science.gov (United States)

Einstein, T. L.; Kim, Kwangmoo; Wyrick, Jon; Cheng, Zhihai; Bartels, Ludwig; Berland, Kristian; Hyldgaard, Per

2011-03-01

We discuss the factors that lead to the amazing regular giant honeycomb network formed by quinones on Cu(111). Using a related lattice gas model with many characteristic energies, we can reproduce many experimental features. These models require a long-range attraction, which can be attributed to indirect interactions mediated by the Shockley surface state of Cu(111). However, Wyrick's preceding talk gave evidence that the network self-selects for the size of the pore rather than for the periodicity of the superstructure, suggesting that confined states are the key ingredient. We discuss this phenomenon in terms of the magic numbers of 2D quantum dots. We also report calculations of the effects of anthraquinones (AQ) in modifying the surface states by considering a superlattice of AQ chains with various separations. We discuss implications of these results for tuning the electronic states and, thence, superstructures. Supported by (TLE) NSF CHE 07-50334 & UMD MRSEC DMR 05-20471, (JW & LB) NSF CHE NSF CHE 07-49949, (KB & PH) Swedish Vetenskapsrådet VR 621-2008-4346.

Computation of quantum electron transport with local current conservation using quantum trajectories

International Nuclear Information System (INIS)

Alarcón, A; Oriols, X

2009-01-01

A recent proposal for modeling time-dependent quantum electron transport with Coulomb and exchange correlations using quantum (Bohm) trajectories (Oriols 2007 Phys. Rev. Lett. 98 066803) is extended towards the computation of the total (particle plus displacement) current in mesoscopic devices. In particular, two different methods for the practical computation of the total current are compared. The first method computes the particle and the displacement currents from the rate of Bohm particles crossing a particular surface and the time-dependent variations of the electric field there. The second method uses the Ramo–Shockley theorem to compute the total current on that surface from the knowledge of the Bohm particle dynamics in a 3D volume and the time-dependent variations of the electric field on the boundaries of that volume. From a computational point of view, it is shown that both methods achieve local current conservation, but the second is preferred because it is free from 'spurious' peaks. A numerical example, a Bohm trajectory crossing a double-barrier tunneling structure, is presented, supporting the conclusions

Effect of contact deformation on contact electrification: a first-principles calculation

International Nuclear Information System (INIS)

Zhang, Yuanyue; Shao, Tianmin

2013-01-01

The effect of contact deformation on contact electrification of metallic materials was studied by the first-principles method. The results of charge population and the densities of states of the deformed contact models demonstrated that the magnitude of the transferred charge increased with deformation. The mechanism of the effect of deformation was investigated by studying the electronic properties of the deformed surface slabs. The results showed that crystal deformation led to a change in the electrostatic potential of the metal, where the number of nearly free electrons and unoccupied orbitals for charge transfer increased, and their energy barrier decreased. (paper)

Dye adsorbates BrPDI, BrGly, and BrAsp on anatase TiO2(001) for dye-sensitized solar cell applications

Science.gov (United States)

Çakır, D.; Gülseren, O.; Mete, E.; Ellialtıoǧlu, Ş.

2009-07-01

Using the first-principles plane-wave pseudopotential method within density functional theory, we systematically investigated the interaction of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) with both unreconstructed (UR) and reconstructed (RC) anatase TiO2(001) surfaces. All dye molecules form strong chemical bonds with surface in the most favorable adsorption structures. In UR-BrGly, RC-BrGly, and RC-BrAsp cases, we have observed that highest occupied molecular orbital and lowest unoccupied molecular orbital levels of molecules appear within band gap and conduction-band region, respectively. Moreover, we have obtained a gap narrowing upon adsorption of BrPDI on the RC surface. Because of the reduction in effective band gap of surface-dye system and possibly achieving the visible-light activity, these results are valuable for photovoltaic and photocatalytic applications. We have also considered the effects of hydration of surface to the binding of BrPDI. It has been found that the binding energy drops significantly for the completely hydrated surfaces.

Structural TEM study of nonpolar a-plane gallium nitride grown on(112_0) 4H-SiC by organometallic vapor phase epitaxy

Energy Technology Data Exchange (ETDEWEB)

Zakharov, Dmitri N.; Liliental-Weber, Zuzanna; Wagner, Brian; Reitmeier,Zachary J.; Preble, Edward A.; Davis, Robert F.

2005-04-05

Conventional and high resolution electron microscopy havebeen applied for studying lattice defects in nonpolar a-plane GaN grownon a 4H-SiC substrate with an AlN buffer layer. Samples in plan-view andcross-section configurations have been investigated. Basal and prismaticstacking faults together with Frank and Shockley partial dislocationswere found to be the main defects in the GaN layers. High resolutionelectron microscopy in combination with image simulation supported Drum smodel for the prismatic stacking faults. The density of basal stackingfaults was measured to be ~;1.6_106cm-1. The densities of partialdislocations terminating I1 and I2 types of intrinsic basal stackingfaults were ~;4.0_1010cm-2 and ~;0.4_1010cm-2, respectively. The energyof the I2 stacking fault in GaN was estimated to be (40+-4) erg/cm2 basedon the separation of Shockley partial dislocations. To the best of ourknowledge, the theoretically predicted I3 basal stacking fault in GaN wasobserved experimentally for the first time.

Electron spectroscopic study of electronic and morphological modifications of the WSe2 surface induced by Rb adsorption

International Nuclear Information System (INIS)

Buck, Jens

2010-01-01

The rubidium-covered surface of the semiconducting transition metal dichalcogenide tungsten diselenide (WSe 2 ) is examined using photoelectron spectroscopy (PES) and photoemission electron microscopy (PEEM). Adsorbed Rb is known to induce a variety of effects in this system concerning electronic, structural, and mechanical properties. In this work, the surface potential created by charge transfer upon Rb deposition is examined in thermal equilibrium (band bending) and stationary non-equilibrium (surface photovoltage (SPV) effect), which is induced by the absorption of light. It is shown that combined measurements and numerical simulations of the SPV effect as a function of the photon flux can be exploited for the estimation of many material parameters of the system, especially of the unoccupied adsorbate state. Issues of extending a conventional photoelectron spectrometer setup by a secondary light source will be discussed in the context of simulations and calibration measurements. The customization of an existing theoretical model of the SPV effect for the WSe 2 : Rb system is introduced, and a comprehensive validation of the obtained predictions is given in the context of experimental data. In addition, the self-organized formation of Rb domains at room temperature was examined by application of spatially resolved XPS spectroscopy using the PEEM setup at the end station of beamline UE49/PGMa at the BESSY II synchrotron facility. From the obtained results, the arrangement of Rb in surface lattices can be concluded. Furthermore, an X-Ray absorption study of self-organized nanostructure networks, aiming at the chemical characterization, is presented. Based on the interpretation of the examined structures as tension-induced cracks, a statistical approach to analyzing large-scale features was pursued. First accordance with the predictions made by a primitive, mechanical model of crack creation developed here gives gives some evidence for the validity of the proposed

Spatial and indoor/outdoor gradients in urban concentrations of ultrafine particles and PM2.5 mass and chemical components

Science.gov (United States)

Zauli Sajani, Stefano; Ricciardelli, Isabella; Trentini, Arianna; Bacco, Dimitri; Maccone, Claudio; Castellazzi, Silvia; Lauriola, Paolo; Poluzzi, Vanes; Harrison, Roy M.

2015-02-01

In order to investigate relationships between outdoor air pollution and concentrations indoors, a novel design of experiment has been conducted at two sites, one heavily trafficked and the other residential. The novel design aspect involves the introduction of air directly to the centre of an unoccupied room by use of a fan and duct giving a controlled air exchange rate and allowing an evaluation of particle losses purely due to uptake on indoor surfaces without the losses during penetration of the building envelope which affect most measurement programmes. The rooms were unoccupied and free of indoor sources, and consequently reductions in particle concentration were due to deposition processes within the room alone. Measurements were made of indoor and outdoor concentrations of PM2.5, major chemical components and particle number size distributions. Despite the absence of penetration losses, indoor to outdoor ratios were very similar to those in other studies showing that deposition to indoor surfaces is likely to be the major loss process for indoor air. The results demonstrated a dramatic loss of nitrate in the indoor atmosphere as well as a selective loss of particles in the size range below 50 nm, in comparison to coarser particles. Depletion of indoor particles was greater during a period of cold weather with higher outdoor concentrations probably due to an enhancement of semi-volatile materials in the outdoor particulate matter. Indoor/outdoor ratios for PM2.5 were generally higher at the trafficked site than the residential site, but for particle number were generally lower, reflecting the different chemical composition and size distributions of particles at the two sites.

Surface study and sensing activity of nanotubular indium trioxide to NH{sub 3}, H{sub 2}S, NO{sub 2} and CO environmental pollutants

Energy Technology Data Exchange (ETDEWEB)

Zamani, Mehdi, E-mail: m.zamani@du.ac.ir

2016-02-15

Graphical abstract: - Highlights: • Molecular and electronic structures of indium oxide nanotube were investigated. • Gas sensing performance of this compound was studied using DFT. • Interaction of environmental pollutants with nanotube surface was examined. - Abstract: Molecular and electronic structures of nanotubular indium trioxide were studied using B3LYP and CAM-B3LYP density functional methods. Three nanotube models including nanotubes with closed ends (CENT), one opened end (OOENT) and two opened ends (TOENT) were considered. The highest occupied molecular orbital (HOMO) of CENT is distributed over the entire nanotube; while it is distributed on the end cap of OOENT. In both CENT and OOENT, the distribution of the lowest unoccupied molecular orbital (LUMO) is on the end caps. HOMO and LUMO of TOENT are distributed on the center of nanotube. The sensing activity of OOENT to environmental pollutants was evaluated regarding the interaction of nanotube with NH{sub 3}, H{sub 2}S, NO{sub 2} and CO molecules. Adsorptions over different positions of OOENT are exothermic and the NH{sub 3} adsorption is thermodynamically more favorable. The selectivity of OOENT toward gaseous pollutants is investigated as NH{sub 3} > H{sub 2}S > CO > NO{sub 2}. Interaction of NO{sub 2} and CO over the closed end (end cap) of nanotube is preferred; while adsorption of NH{sub 3} and H{sub 2}S on the opened end is more favorable.

Efficiency enhancement calculations of state-of-the-art solar cells by luminescent layers with spectral shifting, quantum cutting, and quantum tripling function

NARCIS (Netherlands)

Ten Kate, O.M.; De Jong, M.; Hintzen, H.T.; Van der Kolk, E.

2013-01-01

Solar cells of which the efficiency is not limited by the Shockley-Queisser limit can be obtained by integrating a luminescent spectral conversion layer into the cell structure. We have calculated the maximum efficiency of state-of-the-art c-Si, pc-Si, a-Si, CdTe, GaAs, CIS, CIGS, CGS, GaSb, and Ge

Analysis of Practical Implementation for Secure Spectrum Sensing in Cognitive Radio Networks

DEFF Research Database (Denmark)

Ivanov, Antoni; Mihovska, Albena Dimitrova; Tonchev, Krasimir

2017-01-01

Spectrum sensing is vitally important functionality for the cognitive radio (CR) device because it allows for assessing, which part of the spectrum is unoccupied and suitable for temporal use. Most of the proposed research efforts until now have been based on theoretical findings about the perfor......Spectrum sensing is vitally important functionality for the cognitive radio (CR) device because it allows for assessing, which part of the spectrum is unoccupied and suitable for temporal use. Most of the proposed research efforts until now have been based on theoretical findings about...

Profiling of Current Transients in Capacitor Type Diamond Sensors

Science.gov (United States)

Gaubas, Eugenijus; Ceponis, Tomas; Meskauskaite, Dovile; Kazuchits, Nikolai

2015-01-01

The operational characteristics of capacitor-type detectors based on HPHT and CVD diamond have been investigated using perpendicular and parallel injection of carrier domain regimes. Simulations of the drift-diffusion current transients have been implemented by using dynamic models based on Shockley-Ramo’s theorem, under injection of localized surface domains and of bulk charge carriers. The bipolar drift-diffusion regimes have been analyzed for the photo-induced bulk domain (packet) of excess carriers. The surface charge formation and polarization effects dependent on detector biasing voltage have been revealed. The screening effects ascribed to surface charge and to dynamics of extraction of the injected bulk excess carrier domain have been separated and explained. The parameters of drift mobility of the electrons μe = 4000 cm2/Vs and holes μh = 3800 cm2/Vs have been evaluated for CVD diamond using the perpendicular profiling of currents. The coefficient of carrier ambipolar diffusion Da = 97 cm2/s and the carrier recombination lifetime τR,CVD ≌ 110 ns in CVD diamond were extracted by combining analysis of the transients of the sensor current and the microwave probed photoconductivity. The carrier trapping with inherent lifetime τR,HPHT ≌ 2 ns prevails in HPHT diamond. PMID:26061200

Electron spectroscopic study of electronic and morphological modifications of the WSe{sub 2} surface induced by Rb adsorption

Energy Technology Data Exchange (ETDEWEB)

Buck, Jens

2010-07-20

The rubidium-covered surface of the semiconducting transition metal dichalcogenide tungsten diselenide (WSe{sub 2}) is examined using photoelectron spectroscopy (PES) and photoemission electron microscopy (PEEM). Adsorbed Rb is known to induce a variety of effects in this system concerning electronic, structural, and mechanical properties. In this work, the surface potential created by charge transfer upon Rb deposition is examined in thermal equilibrium (band bending) and stationary non-equilibrium (surface photovoltage (SPV) effect), which is induced by the absorption of light. It is shown that combined measurements and numerical simulations of the SPV effect as a function of the photon flux can be exploited for the estimation of many material parameters of the system, especially of the unoccupied adsorbate state. Issues of extending a conventional photoelectron spectrometer setup by a secondary light source will be discussed in the context of simulations and calibration measurements. The customization of an existing theoretical model of the SPV effect for the WSe{sub 2}: Rb system is introduced, and a comprehensive validation of the obtained predictions is given in the context of experimental data. In addition, the self-organized formation of Rb domains at room temperature was examined by application of spatially resolved XPS spectroscopy using the PEEM setup at the end station of beamline UE49/PGMa at the BESSY II synchrotron facility. From the obtained results, the arrangement of Rb in surface lattices can be concluded. Furthermore, an X-Ray absorption study of self-organized nanostructure networks, aiming at the chemical characterization, is presented. Based on the interpretation of the examined structures as tension-induced cracks, a statistical approach to analyzing large-scale features was pursued. First accordance with the predictions made by a primitive, mechanical model of crack creation developed here gives gives some evidence for the validity of the

Experimental Benchmarking of Pu Electronic Structure

International Nuclear Information System (INIS)

Tobin, J.G.; Moore, K.T.; Chung, B.W.; Wall, M.A.; Schwartz, A.J.; Ebbinghaus, B.B.; Butterfield, M.T.; Teslich, N.E. Jr.; Bliss, R.A.; Morton, S.A.; Yu, S.W.; Komesu, T.; Waddill, G.D.; van der Laan, G.; Kutepov, A.L.

2008-01-01

The standard method to determine the band structure of a condensed phase material is to (1) obtain a single crystal with a well defined surface and (2) map the bands with angle resolved photoelectron spectroscopy (occupied or valence bands) and inverse photoelectron spectroscopy (unoccupied or conduction bands). Unfortunately, in the case of Pu, the single crystals of Pu are either nonexistent, very small and/or having poorly defined surfaces. Furthermore, effects such as electron correlation and a large spin-orbit splitting in the 5f states have further complicated the situation. Thus, we have embarked upon the utilization of unorthodox electron spectroscopies, to circumvent the problems caused by the absence of large single crystals of Pu with well-defined surfaces. Our approach includes the techniques of resonant photoelectron spectroscopy, x-ray absorption spectroscopy, electron energy loss spectroscopy, Fano Effect measurements, and Bremstrahlung Isochromat Spectroscopy, including the utilization of micro-focused beams to probe single-crystallite regions of polycrystalline Pu samples.

Rotatable spin-polarized electron source for inverse-photoemission experiments

International Nuclear Information System (INIS)

Stolwijk, S. D.; Wortelen, H.; Schmidt, A. B.; Donath, M.

2014-01-01

We present a ROtatable Spin-polarized Electron source (ROSE) for the use in spin- and angle-resolved inverse-photoemission (SR-IPE) experiments. A key feature of the ROSE is a variable direction of the transversal electron beam polarization. As a result, the inverse-photoemission experiment becomes sensitive to two orthogonal in-plane polarization directions, and, for nonnormal electron incidence, to the out-of-plane polarization component. We characterize the ROSE and test its performance on the basis of SR-IPE experiments. Measurements on magnetized Ni films on W(110) serve as a reference to demonstrate the variable spin sensitivity. Moreover, investigations of the unoccupied spin-dependent surface electronic structure of Tl/Si(111) highlight the capability to analyze complex phenomena like spin rotations in momentum space. Essentially, the ROSE opens the way to further studies on complex spin-dependent effects in the field of surface magnetism and spin-orbit interaction at surfaces

Sub-threshold excited Cl Kβ (K-V) x-ray fluorescence from CF3Cl molecule

International Nuclear Information System (INIS)

Perera, R.C.C.; Cowan, P.L.; Lindle, D.W.; LaVilla, R.E.

1987-10-01

With the availability of tunable synchrotron radiation sources, unoccupied molecular orbits (below vacuum level) can be selectively populated producing highly excited neutral molecules. X-ray fluorescence spectra from molecules were obtained with excitation below the ionization threshold and were observed to have significant intensity changes, absolute and relative energy position shifts and line width changes as compared to fluorescence spectra excited above the threshold. As an example, the Cl Kβ (K-V) emission spectra from CF 3 Cl vapor are presented. The energy shifts and intensity changes are explained in terms of perturbation effects due to the presence of an electron in an unoccupied molecular orbital. The narrow line widths obtained in the spectra excited below threshold are explained in terms of the ''effective'' hole production region in a core state limited by the broadening of the unoccupied level. The change in line widths as a function of below-threshold excitation energy is proposed as a novel technique to study the localized properties and reorganization effects of a hole in a core level. 10 refs., 4 figs., 1 tab

Electron scattering resonances and dissociative attachment in polyatomic molecules

International Nuclear Information System (INIS)

Olthoff, J.K.

1985-01-01

A relatively new technique, electron transmission spectroscopic, is now being used to investigate the unoccupied valence molecular orbitals of many chemical compounds. Electron-transmission spectroscopy measures the energy of negative ion states that arise from electron capture into unoccupied molecular orbitals. Additional information about the unoccupied orbitals may be obtained if the negative ion decays by way of dissociation. Determination of the identity, kinetic energy, and production rates of stable ion fragments supplies information about the shape and position of the potential energy curves which describe the electronic states of the molecule and the anion. Used together, photoelectron, electron transmission, and dissociation data can produce a complete picture of a molecule's valence electronic structure. For this work, a time-of-flight mass spectrometer was attached to an electron transmission spectrometer to observe negative ion fragments due to dissociative attachment. The mass spectrometer measures the identify and kinetic energy of stable negative ions as a function of incident electron energy. Electron transmission spectra and ion production data were acquired for many compounds in four chemical categories

Electronic Band Structure of BaCo_{2}As_{2}: A Fully Doped Ferropnictide Analog with Reduced Electronic Correlations

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N. Xu

2013-01-01

Full Text Available We report an investigation with angle-resolved photoemission spectroscopy of the Fermi surface and electronic band structure of BaCo_{2}As_{2}. Although its quasinesting-free Fermi surface differs drastically from that of its Fe-pnictide cousins, we show that the BaCo_{2}As_{2} system can be used as an approximation to the bare unoccupied band structure of the related BaFe_{2-x}Co_{x}As_{2} and Ba_{1-x}K_{x}Fe_{2}As_{2} compounds. However, our experimental results, in agreement with dynamical-mean-field-theory calculations, indicate that electronic correlations are much less important in BaCo_{2}As_{2} than in the ferropnictides. Our findings suggest that this effect is due to the increased filling of the electronic 3d shell in the presence of significant Hund’s exchange coupling.

Modeling Emerging Solar Cell Materials and Devices

Science.gov (United States)

Thongprong, Non

Organic photovoltaics (OPVs) and perovskite solar cells are emerging classes of solar cell that are promising for clean energy alternatives to fossil fuels. Understanding fundamental physics of these materials is crucial for improving their energy conversion efficiencies and promoting them to practical applications. Current density-voltage (JV) curves; which are important indicators of OPV efficiency, have direct connections to many fundamental properties of solar cells. They can be described by the Shockley diode equation, resulting in fitting parameters; series and parallel resistance (Rs and Rp), diode saturation current ( J0) and ideality factor (n). However, the Shockley equation was developed specifically for inorganic p-n junction diodes, so it lacks physical meanings when it is applied to OPVs. Hence, the puRposes of this work are to understand the fundamental physics of OPVs and to develop new diode equations in the same form as the Shockley equation that are based on OPV physics. We develop a numerical drift-diffusion simulation model to study bilayer OPVs, which will be called the drift-diffusion for bilayer interface (DD-BI) model. The model solves Poisson, drift-diffusion and current-continuity equations self-consistently for charge densities and potential profiles of a bilayer device with an organic heterojunction interface described by the GWWF model. We also derive new diode equations that have JV curves consistent with the DD-BI model and thus will be called self-consistent diode (SCD) equations. Using the DD-BI and the SCD model allows us to understand working principles of bilayer OPVs and physical definitions of the Shockley parameters. Due to low carrier mobilities in OPVs, space charge accumulation is common especially near the interface and electrodes. Hence, quasi-Fermi levels (i.e. chemical potentials), which depend on charge densities, are modified around the interface, resulting in a splitting of quasi-Fermi levels that works as a driving

Electronic structure of PPP@ZnO from all-electron quasiarticle calculations

Science.gov (United States)

Höffling, Benjamin; Nabok, Dimitri; Draxl, Claudia; Condensed Matter Theory Group, Humboldt University Berlin Team

We investigate the electronic properties of poly(para-phenylene) (PPP) adsorbed on the non-polar (001) surface of rocksalt (rs) ZnO using all-electron density functional theory (DFT) as well as quasiparticle (QP) calculations within the GW approach. A particular focus is put on the electronic band discontinuities at the interface, where we investigate the impact of quantum confinement, molecular polarization, and charge rearrangement. For our prototypical system, PPP@ZnO, we find a type-I heterostructure. Comparison of the band offsets derived from a QP-treatment of the hybrid system with predictions based on mesoscopic methods, like the Shockley-Anderson model or alignment via the electrostatic potential, reveals the inadequacy of these simple approaches for the prediction of the electronic structure of such inorganic/organic heterosystems. Finally, we explore the optical excitations of the interface compared to the features of the pristine components and discuss the methodological implications for the ab-initio treatment of interface electronics.

Hybrid Perovskites: Prospects for Concentrator Solar Cells.

Science.gov (United States)

Lin, Qianqian; Wang, Zhiping; Snaith, Henry J; Johnston, Michael B; Herz, Laura M

2018-04-01

Perovskite solar cells have shown a meteoric rise of power conversion efficiency and a steady pace of improvements in their stability of operation. Such rapid progress has triggered research into approaches that can boost efficiencies beyond the Shockley-Queisser limit stipulated for a single-junction cell under normal solar illumination conditions. The tandem solar cell architecture is one concept here that has recently been successfully implemented. However, the approach of solar concentration has not been sufficiently explored so far for perovskite photovoltaics, despite its frequent use in the area of inorganic semiconductor solar cells. Here, the prospects of hybrid perovskites are assessed for use in concentrator solar cells. Solar cell performance parameters are theoretically predicted as a function of solar concentration levels, based on representative assumptions of charge-carrier recombination and extraction rates in the device. It is demonstrated that perovskite solar cells can fundamentally exhibit appreciably higher energy-conversion efficiencies under solar concentration, where they are able to exceed the Shockley-Queisser limit and exhibit strongly elevated open-circuit voltages. It is therefore concluded that sufficient material and device stability under increased illumination levels will be the only significant challenge to perovskite concentrator solar cell applications.

Untitled

Indian Academy of Sciences (India)

2n-layered Burgers vector, every 2nth basal plane is a part of the same spiral ramp. A stacking fault bounded by Shockley partials while expanding on the basal plane will not move out of the crystal but will climb up the spiral ramp causing the fault to occur periodically after every 2n layers. For n = 1, 3C structure results ...

Semiempirical Theoretical Studies of 1,3-Benzodioxole Derivatives as Corrosion Inhibitors

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Omnia A. A. El-Shamy

2017-01-01

Full Text Available The efficiency of 1,3-benzodioxole derivatives as corrosion inhibitors is theoretically studied using quantum chemical calculation and Quantitative Structure Activity Relationship (QSAR. Different semiempirical methods (AM1, PM3, MNDO, MINDO/3, and INDO are applied in order to determine the relationship between molecular structure and their corrosion protection efficiencies. Different quantum parameters are obtained as the energy of highest occupied molecular orbital EHOMO, the energy of the lowest unoccupied molecular orbital ELUMO, energy gap ΔEg, dipole moment μ, and Mulliken charge on the atom. QSAR approach is applied to elucidate some important parameters as the hydrophobicity (Log P, surface area (S.A, polarization (P, and hydration energy (EHyd.

Surface excitation parameter for rough surfaces

International Nuclear Information System (INIS)

Da, Bo; Salma, Khanam; Ji, Hui; Mao, Shifeng; Zhang, Guanghui; Wang, Xiaoping; Ding, Zejun

2015-01-01

Graphical abstract: - Highlights: • Instead of providing a general mathematical model of roughness, we directly use a finite element triangle mesh method to build a fully 3D rough surface from the practical sample. • The surface plasmon excitation can be introduced to the realistic sample surface by dielectric response theory and finite element method. • We found that SEP calculated based on ideal plane surface model are still reliable for real sample surface with common roughness. - Abstract: In order to assess quantitatively the importance of surface excitation effect in surface electron spectroscopy measurement, surface excitation parameter (SEP) has been introduced to describe the surface excitation probability as an average number of surface excitations that electrons can undergo when they move through solid surface either in incoming or outgoing directions. Meanwhile, surface roughness is an inevitable issue in experiments particularly when the sample surface is cleaned with ion beam bombardment. Surface roughness alters not only the electron elastic peak intensity but also the surface excitation intensity. However, almost all of the popular theoretical models for determining SEP are based on ideal plane surface approximation. In order to figure out whether this approximation is efficient or not for SEP calculation and the scope of this assumption, we proposed a new way to determine the SEP for a rough surface by a Monte Carlo simulation of electron scattering process near to a realistic rough surface, which is modeled by a finite element analysis method according to AFM image. The elastic peak intensity is calculated for different electron incident and emission angles. Assuming surface excitations obey the Poisson distribution the SEPs corrected for surface roughness are then obtained by analyzing the elastic peak intensity for several materials and for different incident and emission angles. It is found that the surface roughness only plays an

Developments in inverse photoemission spectroscopy

International Nuclear Information System (INIS)

Sheils, W.; Leckey, R.C.G.; Riley, J.D.

1996-01-01

In the 1950's and 1960's, Photoemission Spectroscopy (PES) established itself as the major technique for the study of the occupied electronic energy levels of solids. During this period the field divided into two branches: X-ray Photoemission Spectroscopy (XPS) for photon energies greater than ∼l000eV, and Ultra-violet Photoemission Spectroscopy (UPS) for photon energies below ∼100eV. By the 1970's XPS and UPS had become mature techniques. Like XPS, BIS (at x-ray energies) does not have the momentum-resolving ability of UPS that has contributed much to the understanding of the occupied band structures of solids. BIS moved into a new energy regime in 1977 when Dose employed a Geiger-Mueller tube to obtain density of unoccupied states data from a tantalum sample at a photon energy of ∼9.7eV. At similar energies, the technique has since become known as Inverse Photoemission Spectroscopy (IPS), in acknowledgment of its complementary relationship to UPS and to distinguish it from the higher energy BIS. Drawing on decades of UPS expertise, IPS has quickly moved into areas of interest where UPS has been applied; metals, semiconductors, layer compounds, adsorbates, ferromagnets, and superconductors. At La Trobe University an IPS facility has been constructed. This presentation reports on developments in the experimental and analytical techniques of IPS that have been made there. The results of a study of the unoccupied bulk and surface bands of GaAs are presented

Photoluminescence lineshape of ZnO

Directory of Open Access Journals (Sweden)

Bruno Ullrich

2014-12-01

Full Text Available The merger of the absorption coefficient dispersion, retrieved from transmission by the modified Urbach rule introduced by Ullrich and Bouchenaki [Jpn. J. Appl. Phys. 30, L1285, 1991], with the extended Roosbroeck-Shockley relation reveals that the optical absorption in ZnO distinctively determines the photoluminescence lineshape. Additionally, the ab initio principles employed enable the accurate determination of the carrier lifetime without further specific probing techniques.

Electronic structure of lanthanum calcium oxoborate LaCa4O(BO3)3

International Nuclear Information System (INIS)

Nelson, A.J.; Buuren, T. van; Willey, Trevor M.; Bostedt, C.; Adams, J.J.; Schaffers, K.I.; Terminello, Lou; Callcott, T.A.

2004-01-01

Lanthanum calcium oxoborate (LaCOB) is a nonlinear optical (NLO) material that belongs to the calcium-rare-earth (R) oxoborate family, with general composition Ca 4 RO(BO 3 ) 3 (R 3+ =La, Sm, Gd, Lu, Y). X-ray photoemission, photoabsorption, and resonant fluorescence were applied to study the electronic structure of this material. High resolution photoemission measurements on the valence band (VB) electronic structure and La 3d and 4d, Ca 2p, B 1s, and O 1s core lines were used to evaluate the surface and near surface chemistry. Element specific density of unoccupied electronic states in LaCOB were probed by X-ray absorption spectroscopy (XAS) at the La 3d (M 4,5 -edge), B 1s, and O 1s (K-edges) absorption edges. Soft X-ray fluorescence was used to further examine valence band states associated with spectral differences noted in the absorption measurements. These results provide the first measurements of the electronic structure and surface chemistry of this rare-earth oxoborate

Hybridized electronic states in potassium-doped picene probed by soft x-ray spectroscopies

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Hiroyuki Yamane

2012-12-01

Full Text Available The electronic structure of the unoccupied and occupied states of potassium (K-doped and undoped picene crystalline films has been investigated by using the element-selective and bulk-sensitive photon-detection methods of X-ray absorption and emission spectroscopies. We observed the formation of the doping-induced unoccupied and occupied electronic states in K-doped picene. By applying the inner-shell resonant-excitation experiments, we observed the evidence for the orbital hybridization between K and picene near the Fermi energy. Furthermore, the resonant X-ray emission experiment suggests the presence of the Raman-active vibronic interaction in K-doped picene. These experimental evidences play a crucial role in the superconductivity of K-doped picene.

Density functional theory study of adsorption geometries and electronic structures of azo-dye-based molecules on anatase TiO2 surface for dye-sensitized solar cell applications.

Science.gov (United States)

Prajongtat, Pongthep; Suramitr, Songwut; Nokbin, Somkiat; Nakajima, Koichi; Mitsuke, Koichiro; Hannongbua, Supa

2017-09-01

Structural and electronic properties of eight isolated azo dyes (ArNNAr', where Ar and Ar' denote the aryl groups containing benzene and naphthalene skeletons, respectively) were investigated by density functional theory (DFT) based on the B3LYP/6-31G(d,p) and TD-B3LYP/6-311G(d,p) methods The effect of methanol solvent on the structural and electronic properties of the azo dyes was elucidated by employing a polarizable continuum model (PCM). Then, the azo dyes adsorbed onto the anatase TiO 2 (101) slab surface through a carboxyl group. The geometries and electronic structures of the adsorption complexes were determined using periodic DFT based on the PWC/DNP method. The calculated adsorption energies indicate that the adsorbed dyes preferentially take configuration of the bidentate bridging rather than chelating or monodentate ester-type geometries. Furthermore, the azo compounds having two carboxyl groups are coordinated to the TiO 2 surface more preferentially through the carboxyl group connecting to the benzene skeleton than through that connecting to the naphthalene skeleton. The dihedral angles (Φ B-N ) between the benzene- and naphthalene-skeleton moieties are smaller than 10° for the adsorbed azo compounds containing one carboxyl group. In contrast, Φ B-N > 30° are obtained for the adsorbed azo compounds containing two carboxyl groups. The almost planar conformations of the former appear to strengthen both π-electrons conjugation and electronic coupling between low-lying unoccupied molecular orbitals of the azo dyes and the conduction band of TiO 2 . On the other hand, such coupling is very weak for the latter, leading to a shift of the Fermi level of TiO 2 in the lower-energy direction. The obtained results are useful to the design and synthesize novel azo-dye-based molecules that give rise to higher photovoltaic performances of the dye-sensitized solar cells. Copyright © 2017 Elsevier Inc. All rights reserved.

Nanoscale Phase Separation and Lattice Complexity in VO2: The Metal–Insulator Transition Investigated by XANES via Auger Electron Yield at the Vanadium L23-Edge and Resonant Photoemission

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Augusto Marcelli

2017-12-01

Full Text Available Among transition metal oxides, VO2 is a particularly interesting and challenging correlated electron material where an insulator to metal transition (MIT occurs near room temperature. Here we investigate a 16 nm thick strained vanadium dioxide film, trying to clarify the dynamic behavior of the insulator/metal transition. We measured (resonant photoemission below and above the MIT transition temperature, focusing on heating and cooling effects at the vanadium L23-edge using X-ray Absorption Near-Edge Structure (XANES. The vanadium L23-edges probe the transitions from the 2p core level to final unoccupied states with 3d orbital symmetry above the Fermi level. The dynamics of the 3d unoccupied states both at the L3- and at the L2-edge are in agreement with the hysteretic behavior of this thin film. In the first stage of the cooling, the 3d unoccupied states do not change while the transition in the insulating phase appears below 60 °C. Finally, Resonant Photoemission Spectra (ResPES point out a shift of the Fermi level of ~0.75 eV, which can be correlated to the dynamics of the 3d// orbitals, the electron–electron correlation, and the stability of the metallic state.

Electronic properties of metal-In{sub 2}O{sub 3} interfaces

Energy Technology Data Exchange (ETDEWEB)

Nazarzadehmoafi, Maryam

2017-02-22

The behavior of the electronic properties of as-cleaved melt-grown In{sub 2}O{sub 3} (111) single crystals was studied upon noble metals, In and Sn deposition using angle-resolved photoemission spectroscopy. The stoichiometry, structural quality and crystal orientation, surface morphology, and the electron concentration were examined by energy dispersive X-ray spectroscopy, Laue diffraction, scanning tunneling microscopy (STM), and Hall-effect measurement, respectively. The similarity of the measured-fundamental and surface-band gaps reveals the nearly flat behavior of the bands at the as-cleaved surface of the crystals. Ag and Au/In{sub 2}O{sub 3} interfaces show Schottky behavior, while an ohmic one was observed in Cu, In, and Sn/In{sub 2}O{sub 3} contacts. From agreement of the bulk and surface band gaps, rectifying contact formation as well as the occurrence of photovoltage effect at the pristine surface of the crystals, it can be deduced that SEAL is not an intrinsic property of the as-cleaved surface of the studied crystals. Moreover, for thick Au and Cu overlayer regime at room temperature, Shockley-like surface states were observed. Additionally, the initial stage of Cu and In growth on In{sub 2}O{sub 3} was accompanied by the formation of a two dimensional electron gas (2DEG) fading away for higher coverages which are not associated with the earlier-detected 2DEG at the surface of In{sub 2}O{sub 3} thin films. The application of the Schottky-Mott rule, using in situ-measured work functions of In{sub 2}O{sub 3} and the metals, showed a strong disagreement for all the interfaces except for Ag/In{sub 2}O{sub 3}. The experimental data also disagree with more advanced theories based on the electronegativity concept and metal-induced gap states models.

Influence of excitonic effects on luminescence quantum yield in silicon

Energy Technology Data Exchange (ETDEWEB)

Sachenko, A.V.; Kostylyov, V.P.; Vlasiuk, V.M. [V. Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, 41 prospect Nauky, 03028 Kyiv (Ukraine); Sokolovskyi, I.O., E-mail: isokolovskyi@mun.ca [V. Lashkaryov Institute of Semiconductor Physics, NAS of Ukraine, 41 prospect Nauky, 03028 Kyiv (Ukraine); Department of Physics and Physical Oceanography, Memorial University of Newfoundland, St. John' s, NL, A1B 3X7 Canada (Canada); Evstigneev, M. [Department of Physics and Physical Oceanography, Memorial University of Newfoundland, St. John' s, NL, A1B 3X7 Canada (Canada)

2017-03-15

Nonradiative exciton lifetime in silicon is determined by comparison of the experimental and theoretical curves of bulk minority charge carriers lifetime on doping and excitation levels. This value is used to analyze the influence of excitonic effects on internal luminescence quantum yield at room temperature, taking into account both nonradiative and radiative exciton lifetimes. A range of Shockley-Hall-Reed lifetimes is found, where excitonic effects lead to an increase of internal luminescence quantum yield.

Surface Water & Surface Drainage

Data.gov (United States)

Earth Data Analysis Center, University of New Mexico — This data set contains boundaries for all surface water and surface drainage for the state of New Mexico. It is in a vector digital data structure digitized from a...

Modification of rubber surface by UV surface grafting

International Nuclear Information System (INIS)

Shanmugharaj, A.M.; Kim, Jin Kuk; Ryu, Sung Hun

2006-01-01

Rubber surface is subjected to ultraviolet radiation (UV) in the presence of allylamine and radiation sensitizer benzophenone (BP). Fourier transform infrared spectral studies reveal the presence of allylamine on the surface. The presence of irregular needle shapes on the surface as observed in scanning electron micrographs also confirms the polymerized allylamine on the surface. Allylamine coatings have been further confirmed from atomic force microscopy (AFM) analysis. Thermogravimetric analysis (TGA) reveals that allylamine coating on the rubber surface lowers the thermal degradation rate. The contact angle between the water and rubber surface decreases for the modified rubber surface confirming the surface modification due to UV surface grafting

Surface Topography Hinders Bacterial Surface Motility.

Science.gov (United States)

Chang, Yow-Ren; Weeks, Eric R; Ducker, William A

2018-03-21

We demonstrate that the surface motility of the bacterium, Pseudomonas aeruginosa, is hindered by a crystalline hemispherical topography with wavelength in the range of 2-8 μm. The motility was determined by the analysis of time-lapse microscopy images of cells in a flowing growth medium maintained at 37 °C. The net displacement of bacteria over 5 min is much lower on surfaces containing 2-8 μm hemispheres than on flat topography, but displacement on the 1 μm hemispheres is not lower. That is, there is a threshold between 1 and 2 μm for response to the topography. Cells on the 4 μm hemispheres were more likely to travel parallel to the local crystal axis than in other directions. Cells on the 8 μm topography were less likely to travel across the crowns of the hemispheres and were also more likely to make 30°-50° turns than on flat surfaces. These results show that surface topography can act as a significant barrier to surface motility and may therefore hinder surface exploration by bacteria. Because surface exploration can be a part of the process whereby bacteria form colonies and seek nutrients, these results help to elucidate the mechanism by which surface topography hinders biofilm formation.

PEMANFAATAN WAKTU LUANG NELAYAN DI LUAR PEKERJAANNYA KE LAUT

Directory of Open Access Journals (Sweden)

Mariyam Musawa

2016-03-01

Full Text Available In order side of his work in fishing and sailing on the sea, the fisherman has a lot of time that useless effectively. There are many hours that can be used for increasing his income or earning. His unoccupied time generally used for selling “bakso”, as a driver of “ojek” small trading, boot rental for fishing as hobbies etc. Using this unoccupied time ussally caused of the grand wave on the sea, so, it’s dangerous for him to sail. Other fisherman has skill to make something got from the sea has value added, like to make “terasi”. The fisherman got the information from the government how to develop his skill to increasing his income.

Theory of quasiparticle surface states in semiconductor surfaces

International Nuclear Information System (INIS)

Hybertsen, M.S.; Louie, S.G.

1988-01-01

A first-principles theory of the quasiparticle surface-state energies on semiconductor surfaces is developed. The surface properties are calculated using a repeated-slab geometry. Many-body effects due to the electron-electron interaction are represented by the electron self-energy operator including the full surface Green's function and local fields and dynamical screening effects in the Coulomb interaction. Calculated surface-state energies for the prototypical Si(111):As and Ge(111):As surfaces are presented. The calculated energies and dispersions for the occupied surface states (resonances) are in excellent agreement with recent angle-resolved photoemission data. Predictions are made for the position of empty surface states on both surfaces which may be experimentally accessible. The resulting surface state gap at Gamma-bar for Si(111):As agrees with recent scanning-tunneling-spectroscopy measurements. Comparison of the present results to eigenvalues from the local-density-functional calculation reveals substantial corrections for the gaps between empty and occupied surface states. This correction is found to depend on the character of the surface states involved

Thermodynamics, Entropy, Information and the Efficiency of Solar Cells

OpenAIRE

Abrams, Zeev R.

2012-01-01

For well over 50 years, the limits to photovoltaic energy conversion have been known and codified, and have played a vital role in the push for technological breakthroughs to reach - and even attempt to surpass - those limits. This limit, known as the Shockley-Queisser detailed-balance limit, was found by using only the most basic of thermodynamic assumptions, and therefore provides an upper bound that is difficult to contest without violating the laws of thermodynamics. Many different scheme...

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

Comparison of different decontaminant delivery methods for sterilizing unoccupied commercial airliner cabins

Energy Technology Data Exchange (ETDEWEB)

Chen, Xi; Chen, Qingyan [National Air Transport Center of Excellence for Research in the Intermodal Transport Environment (RITE), School of Mechanical Engineering, Purdue University, 585 Purdue Mall, West Lafayette, IN 47905 (United States)

2010-09-15

Effective decontamination is crucial if an airliner cabin is contaminated by biological contaminants, such as infectious disease viruses or intentionally released biological agents. This study used computational fluid dynamics (CFD) method as a tool and vaporized hydrogen peroxide (VHP) as an exemplary decontaminant and Geobacillus stearothermophilus spores as a simulant contaminant to investigate three VHP delivery methods for sterilizing two different airliner cabins. The CFD first determined the airflow and the transient distributions of the contaminant and decontaminant in cabins. Auxiliary equations were implemented into the CFD model for evaluating efficacy of the sterilization process. The improved CFD model was validated by the measured airflow and simulated contaminant distributions obtained from a cabin mockup and the measured efficacy data from the literature. The three decontaminant delivery methods were (1) to supply the mixed VHP and air through the environmental control system of a cabin, (2) to send mixed VHP and air through a front door and to extract them from a back door of a cabin, and (3) to send directly VHP to a cabin and enhance the mixing with air in the cabin by fans. The two air cabins studied were a single-aisle and a twin-aisle airliner one. The results show that the second decontaminant delivery method (displacement method) was the best because the VHP distributions in the cabins were most uniform, the sterilization time was moderate, and the corrosion risk was low. The method displaced the existing air by the air/disinfectant solution, rather than dispersive mixing as the other two methods. (author)

Exploratory Use of Microaerosol Decontamination Technology (PAEROSOL) in Enclosed, Unoccupied Hospital Setting

Energy Technology Data Exchange (ETDEWEB)

Rainina, Evguenia I.; McCune, D. E.; Luna, Maria L.; Cook, J. E.; Soltis, Michele A.; Demons, Samandra T.; Godoy-Kain, Patricia; Weston, J. H.

2012-05-31

The goal of this study was to validate the previously observed high biological kill performance of PAEROSOL, a semi-dry, micro-aerosol decontamination technology, against common HAI in a non-human subject trial within a hospital setting of Madigan Army Medical Center (MAMC) on Joint Base Lewis-McChord in Tacoma, Washington. In addition to validating the disinfecting efficacy of PAEROSOL, the objectives of the trial included a demonstration of PAEROSOL environmental safety, (i.e., impact to hospital interior materials and electronic equipment exposed during testing) and PAEROSOL parameters optimization for future deployment.

Induced surface stress at crystal surfaces

International Nuclear Information System (INIS)

Dahmen, K.

2002-05-01

Changes of the surfaces stress Δτ (s) can be studied by observing the bending of thin crystalline plates. With this cantilever method one can gain the induced change of surface stress Δτ (s) from the bending of plates with the help of elasticity theory. For elastic isotropic substrates the relevant relations are known. Here the relations are generalized to elastic anisotropic crystals with a C 2v - Symmetry. The equilibrium shapes of crystalline plates oriented along the (100)-, (110)-, or (111)-direction which are clamped along one edge are calculated with a numeric method under the load of a homogeneous but pure isotropic or anisotropic surface stress. The results can be displayed with the dimensionality, so that the effect of clamping can be described in a systematic way. With these tabulated values one can evaluate cantilever experiments exactly. These results are generalized to cantilever methods for determining magnetoelastic constants. It is shown which magnetoelastic constants are measured in domains of thin films with ordered structures. The eigenshape and the eigenfrequency of plates constraint through a clamping at one side are calculated. These results give a deeper understanding of the elastic anisotropy. The induced surface stress of oxygen on the (110)-surface of molybdenum is measured along the principle directions Δτ [001] and Δτ [ anti 110] . The anisotropy of the surface stress is found for the p(2 x 2)-reconstruction. Lithium induces a tensile surface stress on the Molybdenum (110)-surface up to a coverage of Θ = 0, 3 monolayer. For a higher coverage the induced stress drops and reaches a level of less than -1, 2 N/m at one monolayer. It is shown, that cobalt induces a linear increasing stress with respect to the coverage on the (100)-surface of copper with a value of 2, 4GPa. The copper (100)-surface is bombarded with accelerated ions in the range between 800-2200 eV. The resulting induced compressive stress (Δτ (s) < 0) of the order

Surface-Activated Coupling Reactions Confined on a Surface.

Science.gov (United States)

Dong, Lei; Liu, Pei Nian; Lin, Nian

2015-10-20

Chemical reactions may take place in a pure phase of gas or liquid or at the interface of two phases (gas-solid or liquid-solid). Recently, the emerging field of "surface-confined coupling reactions" has attracted intensive attention. In this process, reactants, intermediates, and products of a coupling reaction are adsorbed on a solid-vacuum or a solid-liquid interface. The solid surface restricts all reaction steps on the interface, in other words, the reaction takes place within a lower-dimensional, for example, two-dimensional, space. Surface atoms that are fixed in the surface and adatoms that move on the surface often activate the surface-confined coupling reactions. The synergy of surface morphology and activity allow some reactions that are inefficient or prohibited in the gas or liquid phase to proceed efficiently when the reactions are confined on a surface. Over the past decade, dozens of well-known "textbook" coupling reactions have been shown to proceed as surface-confined coupling reactions. In most cases, the surface-confined coupling reactions were discovered by trial and error, and the reaction pathways are largely unknown. It is thus highly desirable to unravel the mechanisms, mechanisms of surface activation in particular, of the surface-confined coupling reactions. Because the reactions take place on surfaces, advanced surface science techniques can be applied to study the surface-confined coupling reactions. Among them, scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS) are the two most extensively used experimental tools. The former resolves submolecular structures of individual reactants, intermediates, and products in real space, while the latter monitors the chemical states during the reactions in real time. Combination of the two methods provides unprecedented spatial and temporal information on the reaction pathways. The experimental findings are complemented by theoretical modeling. In particular, density

Coupling between bulk ordering and surface segregation: from alloy surfaces to surface alloys

International Nuclear Information System (INIS)

Gallis, Coralie

1997-01-01

-The knowledge of the alloy surfaces is of prime interest to understand their catalytic properties. On the one hand, the determination of the stability of the surface alloys depends very strongly on the behaviours of the A c B 1-c alloy surfaces. On the other hand, the knowledge of the kinetics of the formation-dissolution of surface alloys can allow to understand the equilibrium segregation isotherm. We have then studied the relation between the equilibrium surface segregation in an alloy A c B 1-c and the kinetics of dissolution of a few metallic layers of A/B and the inverse deposit. We have used an energetic model derived from the electronic structure (T.I.B.M.) allowing us to study the surface segregation both in the disordered state and in the ordered one. The kinetics of dissolution were studied using the kinetic version of this model (K.T.I.B.M.) consistent with the equilibrium model. To illustrate our study, we have chosen the Cu-Pd system, a model for the formation of surface alloys and for which a great number of studies, both experimental and theoretical, are in progress. We then have shown for the (111) surface of this system that the surface alloys obtained during the dissolution are related to the alloy surfaces observed for the equilibrium segregation. The Cu-Pd system is characteristic of systems which have a weak segregation energy. Then, we have performed an equivalent study for a system with a strong segregation energy. Our choice was directly put on the Pt-Sn system. The surface behaviour, both in equilibrium and during the kinetics of dissolution, is very different from the Cu-Pd case. In particular, we have found pure 2-D surface alloys. Finally, a quenched molecular dynamics study has allowed us to determine the relative stability of various possible surface superstructures. (author) [fr

Surface impedance and optimum surface resistance of a superconductor with an imperfect surface

Science.gov (United States)

Gurevich, Alex; Kubo, Takayuki

2017-11-01

We calculate a low-frequency surface impedance of a dirty, s -wave superconductor with an imperfect surface incorporating either a thin layer with a reduced pairing constant or a thin, proximity-coupled normal layer. Such structures model realistic surfaces of superconducting materials which can contain oxide layers, absorbed impurities, or nonstoichiometric composition. We solved the Usadel equations self-consistently and obtained spatial distributions of the order parameter and the quasiparticle density of states which then were used to calculate a low-frequency surface resistance Rs(T ) and the magnetic penetration depth λ (T ) as functions of temperature in the limit of local London electrodynamics. It is shown that the imperfect surface in a single-band s -wave superconductor results in a nonexponential temperature dependence of Z (T ) at T ≪Tc which can mimic the behavior of multiband or d -wave superconductors. The imperfect surface and the broadening of the gap peaks in the quasiparticle density of states N (ɛ ) in the bulk give rise to a weakly temperature-dependent residual surface resistance. We show that the surface resistance can be optimized and even reduced below its value for an ideal surface by engineering N (ɛ ) at the surface using pair-breaking mechanisms, particularly by incorporating a small density of magnetic impurities or by tuning the thickness and conductivity of the normal layer and its contact resistance. The results of this work address the limit of Rs in superconductors at T ≪Tc , and the ways of engineering the optimal density of states by surface nanostructuring and impurities to reduce losses in superconducting microresonators, thin-film strip lines, and radio-frequency cavities for particle accelerators.

Band structure of metallic pyrochlore ruthenates Bi2Ru2O7 and Pb2Ru2O/sub 6.5/

International Nuclear Information System (INIS)

Hsu, W.Y.; Kasowski, R.V.; Miller, T.; Chiang, T.

1988-01-01

The band structure of Bi 2 Ru 2 O 7 and Pb 2 Ru 2 O/sub 6.5/ has been computed self-consistently from first principles for the first time by the pseudofunction method. We discover that the 6s bands of Bi and Pb are very deep and unlikely to contribute to the metallic behavior as previously believed. The unoccupied 6p bands, however, are only several eV above the Fermi energy and are mixed with the Ru 4d band at the Fermi surface via the framework O atoms, leading to band conduction and delocalized magnetic moments. The predicted location of the 6s bands and the location and width of the O 2p band are confirmed by synchrotron radiation and ultraviolet electron spectroscopy of single crystals

On-surface synthesis on a bulk insulator surface

Science.gov (United States)

Richter, Antje; Floris, Andrea; Bechstein, Ralf; Kantorovich, Lev; Kühnle, Angelika

2018-04-01

On-surface synthesis has rapidly emerged as a most promising approach to prepare functional molecular structures directly on a support surface. Compared to solution synthesis, performing chemical reactions on a surface offers several exciting new options: due to the absence of a solvent, reactions can be envisioned that are otherwise not feasible due to the insolubility of the reaction product. Perhaps even more important, the confinement to a two-dimensional surface might enable reaction pathways that are not accessible otherwise. Consequently, on-surface synthesis has attracted great attention in the last decade, with an impressive number of classical reactions transferred to a surface as well as new reactions demonstrated that have no classical analogue. So far, the majority of the work has been carried out on conducting surfaces. However, when aiming for electronic decoupling of the resulting structures, e.g. for the use in future molecular electronic devices, non-conducting surfaces are highly desired. Here, we review the current status of on-surface reactions demonstrated on the (10.4) surface of the bulk insulator calcite. Besides thermally induced C-C coupling of halogen-substituted aryls, photochemically induced [2  +  2] cycloaddition has been proven possible on this surface. Moreover, experimental evidence exists for coupling of terminal alkynes as well as diacetylene polymerization. While imaging of the resulting structures with dynamic atomic force microscopy provides a direct means of reaction verification, the detailed reaction pathway often remains unclear. Especially in cases where the presence of metal atoms is known to catalyze the corresponding solution chemistry reaction (e.g. in the case of the Ullmann reaction), disclosing the precise reaction pathway is of importance to understand and generalize on-surface reactivity on a bulk insulator surface. To this end, density-functional theory calculations have proven to provide atomic

Photochemical Dynamics of Intramolecular Singlet Fission

Science.gov (United States)

Lin, Zhou; Iwasaki, Hikari; Van Voorhis, Troy

2017-06-01

Singlet fission (SF) converts a singlet exciton (S_1) into a pair of triplet ones (T_1) via a ``multi-exciton'' (ME) intermediate: S_1 \\longleftrightarrow ^1ME \\longleftrightarrow ^1(T_1T_1) \\longrightarrow 2T_1. In exothermic cases, e.g., crystalline pentacene or its derivatives, the quantum yield of SF can reach 200%. With SF doubling the electric current generated by an incident high-energy photon, the solar conversion efficiency in pentacene-based organic photovoltaics (OPVs) can exceed the Shockley-Queisser limit of 33.7%. The ME state is popularly considered to be a dimeric state with significant charge transfer (CT) character that is strongly coupled to both S_1 and ^1(T_1T_1), while this local model lacks strong support from full quantum dynamics studies. Intramolecular SF (ISF) occurring to covalently-bound dimers in the solution phase is an excellent model for a straightforward dynamics simulation of local excitons. In the present study, we investigate the ISF mechanisms for three covalently-bound dimers of pentacene derivatives, including ortho-, meta-, and para-bis(6,13-bis(triisopropylsilylethynyl)pentacene)benzene, in non-protic solvents. Specifically, we propagate the real-time, non-adiabatic quantum mechanical/molecular mechanical (QM/MM) dynamics on the potential energy surfaces associated with the states of S_1, ^1(T_1T_1) and CT. We explore how the energies of these ISF-relevant states and the non-adiabatic couplings between each other fluctuate with time and the instantaneous molecular configuration (e.g., intermonomer distance and orientation). We also quantitatively compare Condon and non-Condon ISF dynamics with solution-phase spectroscopic data. Our results allow us to understand the roles of CT energy levels in the ISF mechanism and propose a design strategy to maximize ISF efficiency. M. B. Smith and J. Michl, Chem. Rev. 110, 6891 (2010). W. Shockley and H. J. Queisser, J. Appl. Phys. 32, 510 (1961). T. C. Berkelbach, M. S. Hybertsen

Surface Energy and Setting Process of Contacting Surfaces

Directory of Open Access Journals (Sweden)

M. V. Musokhranov

2014-01-01

Full Text Available The paper deals with a challenge in terms of ensuring an accuracy of the relative position of the conjugated surfaces that is to determine a coefficient of friction. To solve it, there is a proposal to use the surface energy, as a tool that influences the contacting parts nature. Presently, energy of the surface layers at best is only stated, but not used in practice.Analysis of the conditions of interaction between two contacting surfaces, such as seizing and setting cannot be explained only from the position of the roughness parameters. It is found that these phenomena are explained by the appearing gripe (setting bridges, which result from the energy of interaction between two or more adjacent surfaces. The emerging phenomenon such as micro welding, i.e. occurring bonds, is caused by the overflow of energy, according to the theory of physics, from the surface with a high level of energy to the surface with the smaller one to balance the system as a whole.The paper shows that through the use of process, controlling the depth of the surface layer and creating a certain structure, the energy level of the material as a whole can be specified. And this will allow us to provide the necessary performance and mechanical properties. It means to create as many gripe bridges as possible to ensure continuous positioning i.e. a fixed connection of the contacting surfaces.It was determined that to increase a value of the friction coefficient, the physical and mechanical properties of the surface layer of the parts material must be taken into account, namely, in the part body accumulate the energy to be consumed for forming the surface.The paper gives recommendations for including the parts of the surface energy in the qualitative indicators of characteristics. This will make a technologist, when routing a process, to choose such operations and modes to provide the designer-specified parameters not only of the accuracy and surface finish, but also of the

Characterisation of surface roughness for ultra-precision freeform surfaces

International Nuclear Information System (INIS)

Li Huifen; Cheung, C F; Lee, W B; To, S; Jiang, X Q

2005-01-01

Ultra-precision freeform surfaces are widely used in many advanced optics applications which demand for having surface roughness down to nanometer range. Although a lot of research work has been reported on the study of surface generation, reconstruction and surface characterization such as MOTIF and fractal analysis, most of them are focused on axial symmetric surfaces such as aspheric surfaces. Relative little research work has been found in the characterization of surface roughness in ultra-precision freeform surfaces. In this paper, a novel Robust Gaussian Filtering (RGF) method is proposed for the characterisation of surface roughness for ultra-precision freeform surfaces with known mathematic model or a cloud of discrete points. A series of computer simulation and measurement experiments were conducted to verify the capability of the proposed method. The experimental results were found to agree well with the theoretical results

Immunolocalisation of members of the polypeptide N-acetylgalactosaminyl transferase (ppGalNAc-T) family is consistent with biologically relevant altered cell surface glycosylation in breast cancer

DEFF Research Database (Denmark)

Brooks, Susan A; Carter, Tracey M; Bennett, Eric P

2007-01-01

understood, may mediate the synthesis of varied glycoforms of cellular proteins with different biological activities. Disruptions in glycosylation are a common feature of cancer and may have functional significance. Immunocytochemistry with confocal scanning laser microscopy was employed to detect members...... of the ppGalNAc-T family, ppGalNAc-T1, -T2, -T3, -T4 and -T6 in a range of breast cell lines. The cells were chosen to represent a range of phenotypes from 'normal'/benign (HMT 3,522), primary, non-metastatic breast cancer (BT 474), to aggressive, metastatic breast cancer (ZR75-1, T47D, MCF-7, DU 4...... tightly restricted ppGalNAc-T's may result in initiation of O-linked glycosylation at normally unoccupied potential glycosylation sites leading to altered glycoforms of proteins with changed biological activity which may contribute to the pathogenesis of cancer....

Long-lived hot-carrier light emission and large blue shift in formamidinium tin triiodide perovskites

OpenAIRE

Fang, Hong-Hua; Adjokatse, Sampson; Shao, Shuyan; Even, Jacky; Loi, Maria Antonietta

2018-01-01

A long-lived hot carrier population is critical in order to develop working hot carrier photovoltaic devices with efficiencies exceeding the Shockley-Queisser limit. Here, we report photoluminescence from hot-carriers with unexpectedly long lifetime (a few ns) in formamidinium tin triiodide. An unusual large blue shift of the time-integrated photoluminescence with increasing excitation power (150 meV at 24 K and 75 meV at 293 K) is displayed. On the basis of the analysis of energy-resolved an...

Trap assisted tunneling and its effect on subthreshold swing of tunnel field effect transistors

OpenAIRE

Sajjad, Redwan N.; Chern, Winston; Hoyt, Judy L.; Antoniadis, Dimitri A.

2016-01-01

We provide a detailed study of the interface Trap Assisted Tunneling (TAT) mechanism in tunnel field effect transistors to show how it contributes a major leakage current path before the Band To Band Tunneling (BTBT) is initiated. With a modified Shockley-Read-Hall formalism, we show that at room temperature, the phonon assisted TAT current always dominates and obscures the steep turn ON of the BTBT current for common densities of traps. Our results are applicable to top gate, double gate and...

A systematic first-principles study of surface energies, surface relaxation and Friedel oscillation of magnesium surfaces

International Nuclear Information System (INIS)

Tang, Jia-Jun; Yang, Xiao-Bao; Zhao, Yu-Jun; OuYang, LiuZhang; Zhu, Min

2014-01-01

We systematically study the surface energies and surface relaxations of various low-index and high-index Mg surfaces. It is found that low-index surfaces are not necessarily stable as Mg(1 0  1-bar  0) is the most unstable surface in the series of Mg(1 0  1-bar  n) (n = 0–9). A surface-energy predicting model based on the bond cutting is proposed to explain the relative surface stabilities. The local relaxations of the low-index surfaces could be explained by the Friedel oscillation. For the high-index surfaces, the combination of charge smoothing effect and dramatic charge depletion influences the relaxations, which show a big difference from the low-index ones. Our findings provide theoretical data for considerable insights into the surface energies of hexagonal close-packed metals. (paper)

115- 127_Gidado

African Journals Online (AJOL)

pc

applied to molecular systems of the size of DNA base pairs. ... simulation of the structure and dynamics of large fragments of DNA ... lowest unoccupied molecular orbital respectively. The ... electronic structure of atoms, molecules, and clusters.

Evaluation of Surface Fatigue Strength Based on Surface Temperature

Science.gov (United States)

Deng, Gang; Nakanishi, Tsutomu

Surface temperature is considered to be an integrated index that is dependent on not only the load and the dimensions at the contact point but also the sliding velocity, rolling velocity, surface roughness, and lubrication conditions. Therefore, the surface durability of rollers and gears can be evaluated more exactly and simply by the use of surface temperature rather than Hertzian stress. In this research, surface temperatures of rollers under different rolling and sliding conditions are measured using a thermocouple. The effects of load P, mean velocity Vm and sliding velocity Vs on surface temperature are clarified. An experimental formula, which expresses the linear relationship between surface temperature and the P0.86Vs1.31Vm-0.83 value, is used to determine surface temperature. By comparing calculated and measured temperature on the tooth surface of a gear, this formula is confirmed to be applicable for gear tooth surface temperature calculation.

Surface phonons and elastic surface waves

Science.gov (United States)

Büscher, H.; Klein-Heßling, W.; Ludwig, W.

Theoretical investigations on the dynamics of the (001), (110) and (111) surfaces of some cubic metals (Ag, Cu, Ni) will be reviewed. Both, lattice dynamical and continuum theoretical results are obtained via a Green's function formalism. The main attitude of this paper is the comparison of our results with experiments and with results obtained via slab-calculations. The calculation of elastic surface waves has been performed using a modified surface-green-function-matching method. We have used two different approaches of calculation the bulk Green's function (a) using the spectral representation and (b) a method, what works on residues. The investigations are carried out using shortrange phenomenological potentials. The atomic force constants in the first surface layers are modified to describe surface phonon anomalies, observed by experiments. In the case of Ag (100) and Ag(110) we conclude that the detection of odd symmetry shear modes by Erskine et al. [1 a, b] was not very accurate.

Surface phonons and elastic surface waves

International Nuclear Information System (INIS)

Buescher, H.; Klein-Hessling, W.; Ludwig, W.

1993-01-01

Theoretical investigations on the dynamics of the (001), (110) and (111) surfaces of some cubic metals (Ag, Cu, Ni) will be reviewed. Both, lattice dynamical and continuum theoretical results are obtained via a Green's function formalism. The main attitude of this paper is the comparison of our results with experiments and with results obtained via slab-calculations. The calculation of elastic surface waves has been performed using a modified surface-green-function-matching method. We have used two different approaches of calculation the bulk Green's function (a) using the spectral representation and (b) a method, what works on residues. The investigations are carried out using shortrange phenomenological potentials. The atomic force constants in the first surface layers are modified to describe surface phonon anomalies, observed by experiments. In the case of Ag(100) and Ag(110) we conclude that the detection of odd symmetry shear modes by Erskine et al. was not very accurate. (orig.)

Evaporation rates and surface profiles on heterogeneous surfaces with mass transfer and surface reaction

Energy Technology Data Exchange (ETDEWEB)

Flytzani-Stephanopoulos, M; Schmidt, L D

1979-01-01

Simple models incorporating surface reaction and diffusion of volatile products through a boundary layer are developed to calculate effective rates of evaporation and local surface profiles on surfaces having active and inactive regions. The coupling between surface heterogeneities with respect to a particular reaction and external mass transfer may provide a mechanism for the surface rearrangement and metal loss encountered in several catalytic systems of practical interest. Calculated transport rates for the volatilization of platinum in oxidizing environments and the rearrangement of this metal during the ammonia oxidation reaction agree well with published experimental data.

Photon upconversion towards applications in energy conversion and bioimaging

Science.gov (United States)

Sun, Qi-C.; Ding, Yuchen C.; Sagar, Dodderi M.; Nagpal, Prashant

2017-12-01

The field of plasmonics can play an important role in developing novel devices for application in energy and healthcare. In this review article, we consider the progress made in design and fabrication of upconverting nanoparticles and metal nanostructures for precisely manipulating light photons, with a wavelength of several hundred nanometers, at nanometer length scales, and describe how to tailor their interactions with molecules and surfaces so that two or more lower energy photons can be used to generate a single higher energy photon in a process called photon upconversion. This review begins by introducing the current state-of-the-art in upconverting nanoparticle synthesis and achievements in color tuning and upconversion enhancement. Through understanding and tailoring physical processes, color tuning and strong upconversion enhancement have been demonstrated by coupling with surface plasmon polariton waves, especially for low intensity or diffuse infrared radiation. Since more than 30% of incident sunlight is not utilized in most photovoltaic cells, this photon upconversion is one of the promising approaches to break the so-called Shockley-Queisser thermodynamic limit for a single junction solar cell. Furthermore, since the low energy photons typically cover the biological window of optical transparency, this approach can also be particularly beneficial for novel biosensing and bioimaging techniques. Taken together, the recent research boosts the applications of photon upconversion using designed metal nanostructures and nanoparticles for green energy, bioimaging, and therapy.

Femtosecond laser-induced surface wettability modification of polystyrene surface

Science.gov (United States)

Wang, Bing; Wang, XinCai; Zheng, HongYu; Lam, YeeCheong

2016-12-01

In this paper, we demonstrated a simple method to create either a hydrophilic or hydrophobic surface. With femtosecond laser irradiation at different laser parameters, the water contact angle (WCA) on polystyrene's surface can be modified to either 12.7° or 156.2° from its original WCA of 88.2°. With properly spaced micro-pits created, the surface became hydrophilic probably due to the spread of the water droplets into the micro-pits. While with properly spaced micro-grooves created, the surface became rough and more hydrophobic. We investigated the effect of laser parameters on WCAs and analyzed the laser-treated surface roughness, profiles and chemical bonds by surface profilometer, scanning electron microscope (SEM) and X-ray photoelectron spectroscopy (XPS). For the laser-treated surface with low roughness, the polar (such as C—O, C=O, and O—C=O bonds) and non-polar (such as C—C or C—H bonds) groups were found to be responsible for the wettability changes. While for a rough surface, the surface roughness or the surface topography structure played a more significant role in the changes of the surface WCA. The mechanisms involved in the laser surface wettability modification process were discussed.

In-surface confinement of topological insulator nanowire surface states

International Nuclear Information System (INIS)

Chen, Fan W.; Jauregui, Luis A.; Tan, Yaohua; Manfra, Michael; Klimeck, Gerhard; Chen, Yong P.; Kubis, Tillmann

2015-01-01

The bandstructures of [110] and [001] Bi 2 Te 3 nanowires are solved with the atomistic 20 band tight binding functionality of NEMO5. The theoretical results reveal: The popular assumption that all topological insulator (TI) wire surfaces are equivalent is inappropriate. The Fermi velocity of chemically distinct wire surfaces differs significantly which creates an effective in-surface confinement potential. As a result, topological insulator surface states prefer specific surfaces. Therefore, experiments have to be designed carefully not to probe surfaces unfavorable to the surface states (low density of states) and thereby be insensitive to the TI-effects

In-surface confinement of topological insulator nanowire surface states

Energy Technology Data Exchange (ETDEWEB)

Chen, Fan W., E-mail: fanchen@purdue.edu [Department of Physics and Astronomy, Purdue, West Lafayette, Indiana 47907 (United States); Network for Computational Nanotechnology, Purdue, West Lafayette, Indiana 47907 (United States); Jauregui, Luis A. [School of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907 (United States); Tan, Yaohua [Network for Computational Nanotechnology, Purdue, West Lafayette, Indiana 47907 (United States); School of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Manfra, Michael [Department of Physics and Astronomy, Purdue, West Lafayette, Indiana 47907 (United States); School of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907 (United States); School of Materials Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Klimeck, Gerhard [Network for Computational Nanotechnology, Purdue, West Lafayette, Indiana 47907 (United States); School of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907 (United States); Chen, Yong P. [Department of Physics and Astronomy, Purdue, West Lafayette, Indiana 47907 (United States); School of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907 (United States); Kubis, Tillmann [Network for Computational Nanotechnology, Purdue, West Lafayette, Indiana 47907 (United States)

2015-09-21

The bandstructures of [110] and [001] Bi{sub 2}Te{sub 3} nanowires are solved with the atomistic 20 band tight binding functionality of NEMO5. The theoretical results reveal: The popular assumption that all topological insulator (TI) wire surfaces are equivalent is inappropriate. The Fermi velocity of chemically distinct wire surfaces differs significantly which creates an effective in-surface confinement potential. As a result, topological insulator surface states prefer specific surfaces. Therefore, experiments have to be designed carefully not to probe surfaces unfavorable to the surface states (low density of states) and thereby be insensitive to the TI-effects.

In-surface confinement of topological insulator nanowire surface states

Science.gov (United States)

Chen, Fan W.; Jauregui, Luis A.; Tan, Yaohua; Manfra, Michael; Klimeck, Gerhard; Chen, Yong P.; Kubis, Tillmann

2015-09-01

The bandstructures of [110] and [001] Bi2Te3 nanowires are solved with the atomistic 20 band tight binding functionality of NEMO5. The theoretical results reveal: The popular assumption that all topological insulator (TI) wire surfaces are equivalent is inappropriate. The Fermi velocity of chemically distinct wire surfaces differs significantly which creates an effective in-surface confinement potential. As a result, topological insulator surface states prefer specific surfaces. Therefore, experiments have to be designed carefully not to probe surfaces unfavorable to the surface states (low density of states) and thereby be insensitive to the TI-effects.

Study of bubble structure in N = 20 isotones within relativistic mean-field plus BCS approach

International Nuclear Information System (INIS)

Kumawat, M.; Singh, U.K.; Jain, S.K.; Saxena, G.; Aggarwal, Mamta; Singh, S. Somorendro; Kaushik, M.

2017-01-01

Guided by various theoretical studies and encouraged with recent first experimental evidence of proton density depletion in "3"4Si, we have applied relativistic mean field plus BCS approach for systematic study of bubble structure in magic nuclei with N = 20 isotones. Our present investigations include single particle energies, deformations, separation energies as well as neutron and proton densities etc. It is found that proton sd shells (1d_5_/_2,2s_1_/_2,1d_3_/_2) in N = 20 isotones play very important role in the formation of bubble structure. The unoccupied 2s_1_/_2 state gives rise to bubble since this 2s_1_/_2 state does not have any centrifugal barrier, therefore for Z = 8 - 14 in the isotonic chain radial distributions of such state is found with peak in the interior of the nucleus with corresponding wave functions extending into the surface region. Consequently, in these nuclei with unoccupied s-state the central density found depleted as compared to the nucleus wherein this state is fully occupied. It is important to note here that in these nuclei depletion in proton density for "3"4Si is found with most significance which is in accord with the recent experiment. Moving further for higher Z value, Z = 16 and Z = 18 the 2s_1_/_2 state remains semi-occupied and contributing partially in the depletion of central density resulting semi-bubble structure for Z = 16 and 18. For Z≥20, 2s_1_/_2 state get fully occupied and no sign of bubble structures are seen for higher isotones

Electronic structure and electron dynamics at an organic molecule/metal interface: interface states of tetra-tert-butyl-imine/Au(111)

International Nuclear Information System (INIS)

Hagen, Sebastian; Wolf, Martin; Tegeder, Petra; Luo Ying; Haag, Rainer

2010-01-01

Time- and angle-resolved two-photon photoemission (2PPE) spectroscopies have been used to investigated the electronic structure, electron dynamics and localization at the interface between tetra-tert-butyl imine (TBI) and Au(111). At a TBI coverage of one monolayer (ML), the two highest occupied molecular orbitals, HOMO and HOMO-1, are observed at an energy of -1.9 and -2.6 eV below the Fermi level (E F ), respectively, and coincide with the d-band features of the Au substrate. In the unoccupied electronic structure, the lowest unoccupied molecular orbital (LUMO) has been observed at 1.6 eV with respect to E F . In addition, two delocalized states that arise from the modified image potential at the TBI/metal interface have been identified. Their binding energies depend strongly on the adsorption structure of the TBI adlayer, which is coverage dependent in the submonolayer (≤1 ML) regime. Thus the binding energy of the lower interface state (IS) shifts from 3.5 eV at 1.0 ML to 4.0 eV at 0.5 ML, which is accompanied by a pronounced decrease in its lifetime from 100 fs to below 10 fs. This is a result of differences in the wave function overlap with electronic states of the Au(111) substrate at different binding energies. This study shows that in order to fully understand the electronic structure of organic adsorbates at metal surfaces, not only adsorbate- and substrate-induced electronic states have to be considered but also ISs, which are the result of a potential formed by the interaction between the adsorbate and the substrate.

Superhydrophobic surfaces fabricated by surface modification of alumina particles

Science.gov (United States)

Richard, Edna; Aruna, S. T.; Basu, Bharathibai J.

2012-10-01

The fabrication of superhydrophobic surfaces has attracted intense interest because of their widespread potential applications in various industrial fields. Recently, some attempts have been carried out to prepare superhydrophobic surfaces using metal oxide nanoparticles. In the present work, superhydrophobic surfaces were fabricated with low surface energy material on alumina particles with different sizes. It was found that particle size of alumina is an important factor in achieving stable superhydrophobic surface. It was possible to obtain alumina surface with water contact angle (WCA) of 156° and a sliding angle of Superhydrophobicity of the modified alumina is attributed to the combined effect of the micro-nanostructure and low surface energy of fatty acid on the surface. The surface morphology of the alumina powder and coatings was determined by FESEM. The stability of the coatings was assessed by conducting water immersion test. Effect of heat treatment on WCA of the coating was also studied. The transition of alumina from hydrophilic to superhydrophobic state was explained using Wenzel and Cassie models. The method is shown to have potential application for creating superhydrophobic surface on cotton fabrics.

Minimal surfaces

CERN Document Server

Dierkes, Ulrich; Sauvigny, Friedrich; Jakob, Ruben; Kuster, Albrecht

2010-01-01

Minimal Surfaces is the first volume of a three volume treatise on minimal surfaces (Grundlehren Nr. 339-341). Each volume can be read and studied independently of the others. The central theme is boundary value problems for minimal surfaces. The treatise is a substantially revised and extended version of the monograph Minimal Surfaces I, II (Grundlehren Nr. 295 & 296). The first volume begins with an exposition of basic ideas of the theory of surfaces in three-dimensional Euclidean space, followed by an introduction of minimal surfaces as stationary points of area, or equivalently

Size effects on rhodium nanoparticles related to hydrogen-storage capability.

Science.gov (United States)

Song, Chulho; Yang, Anli; Sakata, Osami; Kumara, L S R; Hiroi, Satoshi; Cui, Yi-Tao; Kusada, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi

2018-06-06

To unveil the origin of the hydrogen-storage properties of rhodium nanoparticles (Rh NPs), we investigated the electronic and crystal structures of the Rh NPs using various synchrotron based X-ray techniques. Electronic structure studies revealed that the hydrogen-storage capability of Rh NPs could be attributed to their more unoccupied d-DOSs than that of the bulk near the Fermi level. Crystal structure studies indicated that lattice distortion and mean-square displacement increase while coordination number decreases with decreasing particle size and the hydrogen-absorption capability of Rh NPs improves to a greater extent with increased structural disorder in the local structure than with that in the mean structure. The smallest Rh NPs, having the largest structural disorder/increased vacancy spaces and the smallest coordination number, exhibited excellent hydrogen-storage capacity. Finally, from the bond-orientational order analysis, we confirmed that the localized disordering is distributed more over the surface part than the core part and hydrogen can be trapped on the surface part of Rh NPs which increases with a decrease in NP diameter.

New Coumarin Derivative as an Eco-Friendly Inhibitor of Corrosion of Mild Steel in Acid Medium

Directory of Open Access Journals (Sweden)

Ahmed A. Al-Amiery

2014-12-01

Full Text Available The anticorrosion ability of a synthesized coumarin, namely 2-(coumarin-4-yloxyacetohydrazide (EFCI, for mild steel (MS in 1 M hydrochloric acid solution has been studied using a weight loss method. The effect of temperature on the corrosion rate was investigated, and some thermodynamic parameters were calculated. The results indicated that inhibition efficiencies were enhanced with an increase in concentration of inhibitor and decreased with a rise in temperature. The IE value reaches 94.7% at the highest used concentration of the new eco-friendly inhibitor. The adsorption of inhibitor on MS surface was found to obey a Langmuir adsorption isotherm. Scanning electron microscopy (SEM was performed on inhibited and uninhibited mild steel samples to characterize the surface. The Density Function theory (DFT was employed for quantum-chemical calculations such as EHOMO (highest occupied molecular orbital energy, ELUMO (lowest unoccupied molecular orbital energy and μ (dipole moment, and the obtained results were found to be consistent with the experimental findings. The synthesized inhibitor was characterized by Fourier transform infrared (FTIR and nuclear magnetic resonance (NMR spectroscopic studies.

The Influence of Manufacturing Variations on a Crash Energy Management System

Science.gov (United States)

2008-09-24

Crash Energy Management (CEM) systems protect passengers in the event of a train collision. A CEM system distributes crush throughout designated unoccupied crush zones of a passenger rail consist. This paper examines the influence of manufacturing va...

SOME QUANTUM CHEMICAL STUDY ON THE STRUCTURAL ...

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unoccupied molecular orbital (LUMO) energy, HOMO-LUMO gap energy, RHF energy, some of important bond ..... Sobczak, J.M.; Glowiak, T.; Zio, J.J. Transition Met.Chem. ... Wiley-VCH: Velang GmbH, Weinheim (Germany); 2000. (b) Becke ...

Inversed linear dichroism in F K-edge NEXAFS spectra of fluorinated planar aromatic molecules

DEFF Research Database (Denmark)

de Oteyza, D. G.; Sakko, A.; El-Sayed, A.

2012-01-01

The symmetry and energy distribution of unoccupied molecular orbitals is addressed in this work by means of NEXAFS and density functional theory calculations for planar, fluorinated organic semiconductors (perfluorinated copper phthalocyanines and perfluoropentacene). We demonstrate how molecular...

Radiation Induced Removal of Stacking Faults in Quenched Aluminium

Energy Technology Data Exchange (ETDEWEB)

Bergenlid, U

1965-12-15

The effect of neutron irradiation on specimens of quenched aluminium containing Frank sessile dislocation loops has been studied by means of electron microscopy. The Frank loops were found to trans. form into perfect loops at doses less than 10{sup 17} nvt. A possible reason for the removal of the stacking faults is the displacement of a number of atoms at the faults, leading to the passage of a Shockley partial. Unfaulting induced by stress fields from dislocations, released during the irradiation, can also be important.

Radiation damage annealing mechanisms and possible low temperature annealing in silicon solar cells

Science.gov (United States)

Weinberg, I.; Swartz, C. K.

1980-01-01

Deep level transient spectroscopy and the Shockley-Read-Hall recombination theory are used to identify the defect responsible for reverse annealing in 2 ohm-cm n+/p silicon solar cells. This defect, with energy level at Ev + 0.30 eV, has been tentatively identified as a boron-oxygen-vacancy complex. It has been also determined by calculation that the removal of this defect could result in significant annealing at temperatures as low as 200 C for 2 ohm-cm and lower resistivity cells.

Dislocation Line Tensions in the Noble Metals, the Alkali Metals and beta-Brass

Energy Technology Data Exchange (ETDEWEB)

Pettersson, B; Malen, K

1971-06-15

The line tension for a straight partial dislocation which can produce the necessary slip for a martensitic phase transformation of the bcc-fcc or bcc-hcp type has been calculated in ordered 6-brass and in Li, Na and K. Also the line tension for a Shockley partial dislocation in Cu, Ag and Au has been calculated. Negative line tension is found for certain dislocation directions, and the possible influence of this on the stability of a stacking fault bounded by these partials is discussed

Chirped-pulse manipulated carrier dynamics in low-temperature molecular-beam-epitaxy grown GaAs

International Nuclear Information System (INIS)

Lee, Chao-Kuei; Lin, Yuan-Yao; Lin, Sung-Hui; Lin, Gong-Ru; Pan, Ci-Ling

2014-01-01

Chirped pulse controlled carrier dynamics in low-temperature molecular-beam-epitaxy grown GaAs are investigated by degenerate pump-probe technique. Varying the chirped condition of excited pulse from negative to positive increases the carrier relaxation time so as to modify the dispersion and reshape current pulse in time domain. The spectral dependence of carrier dynamics is analytically derived and explained by Shockley-Read Hall model. This observation enables the new feasibility of controlling carrier dynamics in ultrafast optical devices via the chirped pulse excitations

Radiation Induced Removal of Stacking Faults in Quenched Aluminium

International Nuclear Information System (INIS)

Bergenlid, U.

1965-12-01

The effect of neutron irradiation on specimens of quenched aluminium containing Frank sessile dislocation loops has been studied by means of electron microscopy. The Frank loops were found to trans. form into perfect loops at doses less than 10 17 nvt. A possible reason for the removal of the stacking faults is the displacement of a number of atoms at the faults, leading to the passage of a Shockley partial. Unfaulting induced by stress fields from dislocations, released during the irradiation, can also be important

Solar energy system performance evaluation: Seasonal report for Contemporary-Manchester, Manchester, New Hampshire

Science.gov (United States)

1980-01-01

The operational and thermal performance of the solar energy system, Contemporary-Manchester, is described. The system was designed by Contemporary Systems Incorporated to provide space heating and domestic hot water preheating for a three story dwelling located on the New Hampshire Vocational Technical College campus, Manchester, New Hampshire. The net fossil energy savings for the period from March, 1979 to February, 1980 was 14.52 million Btu. However, the performance of the system must be degraded due to the fact that the building was unoccupied throughout the data assessment and analysis period. The unoccupied status prevented the normal adjustment of heating and ventilating controls for maintenance of comfort levels within the building. This lack of occupancy also prevented the typical family hot water usage, which would have allowed for more realistic evaluation of the hot water subsystem.

The large second-harmonic generation of LiCs{sub 2}PO{sub 4} is caused by the metal-cation-centered groups

Energy Technology Data Exchange (ETDEWEB)

Cheng, Xiyue; Guo, Guo-Cong; Hong, Maochun; Deng, Shuiquan [State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou (China); Whangbo, Myung-Hwan [State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou (China); Department of Chemistry, North Carolina State University, Raleigh, NC (United States)

2018-04-03

We evaluated the individual atom contributions to the second harmonic generation (SHG) coefficients of LiCs{sub 2}PO{sub 4} (LCPO) by introducing the partial response functionals on the basis of first principles calculations. The SHG response of LCPO is dominated by the metal-cation-centered groups CsO{sub 6} and LiO{sub 4}, not by the nonmetal-cation-centered groups PO{sub 4} expected from the existing models and theories. The SHG coefficients of LCPO are determined mainly by the occupied orbitals O 2p and Cs 5p as well as by the unoccupied orbitals Cs 5d and Li 2p. For the SHG response of a material, the polarizable atomic orbitals of the occupied and the unoccupied states are both important. (copyright 2018 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Using HL7 in hospital staff assignments.

Science.gov (United States)

Unluturk, Mehmet S

2014-02-01

Hospital staff assignments are the instructions that allocate the hospital staff members to the hospital beds. Currently, hospital administrators make the assignments without accessing the information regarding the occupancy of the hospital beds and the acuity of the patient. As a result, administrators cannot distinguish between occupied and unoccupied beds, and may therefore assign staff to unoccupied beds. This gives rise to uneven and inefficient staff assignments. In this paper, the hospital admission-discharge-transfer (ADT) system is employed both as a data source and an assignment device to create staff assignments. When the patient data is newly added or modified, the ADT system updates the assignment software client with the relevant data. Based on the relevant data, the assignment software client is able to construct staff assignments in a more efficient way. © 2013 Elsevier Ltd. All rights reserved.

Modulation of the electrical properties in amorphous indium-gallium zinc-oxide semiconductor films using hydrogen incorporation

Science.gov (United States)

Song, Aeran; Park, Hyun-Woo; Chung, Kwun-Bum; Rim, You Seung; Son, Kyoung Seok; Lim, Jun Hyung; Chu, Hye Yong

2017-12-01

The electrical properties of amorphous-indium-gallium-zinc-oxide (a-IGZO) thin films were investigated after thermal annealing and plasma treatment under different gas conditions. The electrical resistivity of a-IGZO thin films post-treated in a hydrogen ambient were lower than those without treatment and those annealed in air, regardless of the methods used for both thermal annealing and plasma treatment. The electrical properties can be explained by the quantity of hydrogen incorporated into the samples and the changes in the electronic structure in terms of the chemical bonding states, the distribution of the near-conduction-band unoccupied states, and the band alignment. As a result, the carrier concentrations of the hydrogen treated a-IGZO thin films increased, while the mobility decreased, due to the increase in the oxygen vacancies from the occurrence of unoccupied states in both shallow and deep levels.

Request-Centric Wireless Bus Information Management System

Directory of Open Access Journals (Sweden)

Ying-Chih Chen

2016-11-01

Full Text Available This invention relates to a wireless bus information management system, which includes bus stop and vehicle management subsystems. The management signals are transmittable between bus stops and the vehicle. Based on vehicle management signals, the bus stop management subsystem can obtain information about the bus route identification, the number of unoccupied seats, the intention to stop or not, etc. Similarly, with the bus stop management signals, the vehicle management subsystem can make the decision of stopping. Accordingly, when a passenger wants to get off the vehicle or there are unoccupied seats, the vehicle management subsystem will inform the bus stop management subsystem such that the passengers waiting at the bus stop may flexibly schedule their travel plan. The proposed distributed wireless system is detailed by a prototype implementation and a simulation analysis, which is shown to be feasible and scalable.

Multilayer Relaxation and Surface Energies of Metallic Surfaces

Science.gov (United States)

Bozzolo, Guillermo; Rodriguez, Agustin M.; Ferrante, John

1994-01-01

The perpendicular and parallel multilayer relaxations of fcc (210) surfaces are studied using equivalent crystal theory (ECT). A comparison with experimental and theoretical results is made for AI(210). The effect of uncertainties in the input parameters on the magnitudes and ordering of surface relaxations for this semiempirical method is estimated. A new measure of surface roughness is proposed. Predictions for the multilayer relaxations and surface energies of the (210) face of Cu and Ni are also included.

MR imaging of brain surface structures: Surface anatomy scanning

International Nuclear Information System (INIS)

Katada, K.; Koga, S.; Asahina, M.; Kanno, T.; Asahina, K.

1987-01-01

Preoperative evaluation of brain surface anatomy, including cortical sulci and veins, relative to cerebral and cerebellar lesions is an important subject for surgeons. Until now, no imaging modality existed that allowed direct visualization of brain surface anatomy. A new MR imaging technique (surface anatomy scanning) was developed to visualize brain surface structures. The technique uses a spin-echo pulse sequence with long repetition and echo times, thick sections and a surface coil. Cortical sulci, fissures, veins, and intracranial lesions were clearly identified with this technique. Initial clinical results indicate that surface anatomy scanning is useful for lesion localization and for detailed evaluation of cortical and subcortical lesions

Investigation of surface roughness on etched glass surfaces

International Nuclear Information System (INIS)

Papa, Z.; Budai, J.; Farkas, B.; Toth, Z.

2011-01-01

Roughening the surface of solar cells is a common practice within the photovoltaic industry as it reduces reflectance, and thus enhances the performance of devices. In this work the relationship between reflectance characterized by the haze parameter, surface roughness and optical properties was investigated. To achieve this goal, model samples were prepared by hydrofluoric acid etching of glass for various times and measured by optical microscopy, spectroscopic ellipsometry, scanning electron microscopy, and atomic force microscopy. Our investigation showed that the surface reflectance was decreased not only by the roughening of the surface but also by the modification of the depth profile and lowering of the refractive index of the surface domain of the samples.

Surface-to-surface registration using level sets

DEFF Research Database (Denmark)

Hansen, Mads Fogtmann; Erbou, Søren G.; Vester-Christensen, Martin

2007-01-01

This paper presents a general approach for surface-to-surface registration (S2SR) with the Euclidean metric using signed distance maps. In addition, the method is symmetric such that the registration of a shape A to a shape B is identical to the registration of the shape B to the shape A. The S2SR...... problem can be approximated by the image registration (IR) problem of the signed distance maps (SDMs) of the surfaces confined to some narrow band. By shrinking the narrow bands around the zero level sets the solution to the IR problem converges towards the S2SR problem. It is our hypothesis...... that this approach is more robust and less prone to fall into local minima than ordinary surface-to-surface registration. The IR problem is solved using the inverse compositional algorithm. In this paper, a set of 40 pelvic bones of Duroc pigs are registered to each other w.r.t. the Euclidean transformation...

A theoretical study of lithium-doped gallium clusters by density functional theory

Energy Technology Data Exchange (ETDEWEB)

Sentuerk, Suekrue; Ekincioglu, Yavuz [Dumlupinar Univ., Kutahya (Turkey). Dept. of Physics

2012-05-15

The geometrical structures, stabilities, and electronic properties of Ga{sub n}Li (n = 1-13) clusters were investigated within the density functional theory (DFT). The impurity lithium atom enhances the stability of Ga{sub n}Li (n = 1-13) clusters, especially Ga{sub n}Li (n = 9-13) compared to Ga{sub n} (n = 9-14), that is at either apex position or side position. The dissociation energy, second-order energy differences, and the energy gaps between highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) indicate that the Ga{sub 7}Li, Ga{sub 9}Li, and Ga{sub 11}Li clusters are more stable within the studied cluster range. Moreover, the variation of the average bond length of Ga - Li is due to the surface effect, and the binding strength increases resulting from the increase of charge amount. (orig.)

Impact of cognitive radio on radio astronomy

NARCIS (Netherlands)

Bentum, Marinus Jan; Boonstra, A.J.; Baan, W.A.

2010-01-01

The introduction of new communication techniques requires an increase in the efficiency of spectrum usage. Cognitive radio is one of the new techniques that fosters spectrum efficiency by using unoccupied frequency spectrum for communications. However, cognitive radio will increase the transmission

Surface thermodynamics

International Nuclear Information System (INIS)

Garcia-Moliner, F.

1975-01-01

Basic thermodynamics of a system consisting of two bulk phases with an interface. Solid surfaces: general. Discussion of experimental data on surface tension and related concepts. Adsorption thermodynamics in the Gibbsian scheme. Adsorption on inert solid adsorbents. Systems with electrical charges: chemistry and thermodynamics of imperfect crystals. Thermodynamics of charged surfaces. Simple models of charge transfer chemisorption. Adsorption heat and related concepts. Surface phase transitions

Investigation of creep deformation mechanisms at intermediate temperatures in Rene 88 DT

International Nuclear Information System (INIS)

Viswanathan, G.B.; Sarosi, P.M.; Henry, M.F.; Whitis, D.D.; Milligan, W.W.; Mills, M.J.

2005-01-01

Creep deformation substructures in the superalloy Rene 88 DT have been investigated after small-strain (0.2-0.5%) creep at 650 deg C using conventional and high resolution transmission electron microscopy. Clear differences in creep strength and deformation mechanisms have been observed as a function of applied stress and precipitate microstructure. Both coarse and fine bimodal precipitate microstructures have been tested, produced by relatively slow and fast cooling from the supersolvus solutionizing temperature. The finer γ' microstructure exhibited significantly lower creep rates. It has been established that microtwinning caused by the passage of Shockley partial dislocations on successive {1 1 1} planes is the dominant deformation process at low applied stress, and changes to shearing by 1/2[1 1 0] dislocations and Orowan looping around the larger secondary precipitates at higher applied stress. In the coarser microstructure, the dominant deformation mode is isolated faulting where 1/2[1 1 0] dislocations shear the matrix while superlattice extrinsic stacking faults are created in the secondary γ' particles. The detailed mechanisms by which these deformation modes proceed are discussed, leading to the proposition that the thermally activated process for both microtwinning and isolated faulting is similar, involving diffusion-mediated re-ordering within the γ' particles in the wake of shearing 1/6 Shockley partials. Based on the present evidence, it is proposed that the tertiary γ' volume fraction is crucial in dictating the transition in mechanism and the creep strength of these alloys

Open algebraic surfaces

CERN Document Server

Miyanishi, Masayoshi

2000-01-01

Open algebraic surfaces are a synonym for algebraic surfaces that are not necessarily complete. An open algebraic surface is understood as a Zariski open set of a projective algebraic surface. There is a long history of research on projective algebraic surfaces, and there exists a beautiful Enriques-Kodaira classification of such surfaces. The research accumulated by Ramanujan, Abhyankar, Moh, and Nagata and others has established a classification theory of open algebraic surfaces comparable to the Enriques-Kodaira theory. This research provides powerful methods to study the geometry and topology of open algebraic surfaces. The theory of open algebraic surfaces is applicable not only to algebraic geometry, but also to other fields, such as commutative algebra, invariant theory, and singularities. This book contains a comprehensive account of the theory of open algebraic surfaces, as well as several applications, in particular to the study of affine surfaces. Prerequisite to understanding the text is a basic b...

Study of metal specific interaction, F-LUMO and VL shift to understand interface of CuPc thin films and noble metal surfaces

Energy Technology Data Exchange (ETDEWEB)

Sinha, Sumona; Mukherjee, M., E-mail: manabendra.mukherjee@saha.ac.in

2015-10-30

Graphical abstract: - Highlights: • F-LUMO, a hybridized state near E{sub F} confirms partial charge transfer. • Non-significant role of partial charge transfer in VL shift over push back effect. • Pyrrole sites affected for partial charge transfer from Cu and Ag substrates. • Negligible effect on pyrrole cites for Pt and Au substrates. - Abstract: The performances of organic electronic devices are significantly associated with their energy level alignment at organic semiconductor/metal–electrode interfaces. The electronic character of an organic semiconducting molecular over-layer on a metal surface can vary from semiconducting to metallic, depending on the nature of the molecular orbitals with respect to the Fermi level of the electrode. The general tendency of extrapolating established models for single crystal substrates to ‘real’ device substrates is highly misleading. Hence, the importance of metal specific interaction, former lowest unoccupied molecular orbital (F-LUMO) and vacuum level (VL) shift have been investigated as a function of thickness of the deposited films by means of photoelectron spectroscopy (XPS and UPS) to understand the interface between CuPc and Cu, Ag, Pt and Au foils sequentially. The XPS data provides the signature of affectability of pyrrole sites of CuPc molecules for partial charge transfer from Cu and Ag substrates while a negligible effect on pyrrole cites resulted for Pt and Au substrates. Furthermore, the appearance of F-LUMO, a hybridized state close to the Fermi level gives confirmatory information about partial charge transfer. Contrary to the general belief that vacuum level shift caused by charge transfer can partially or totally cancel that for push back effect, our observation indicates that the partial charge transfer does not play significant role in the shift of vacuum level. The entire thickness dependent electronic energy level alignment of CuPc films on all noble metal substrates is explained in terms

Study of metal specific interaction, F-LUMO and VL shift to understand interface of CuPc thin films and noble metal surfaces

International Nuclear Information System (INIS)

Sinha, Sumona; Mukherjee, M.

2015-01-01

Graphical abstract: - Highlights: • F-LUMO, a hybridized state near E_F confirms partial charge transfer. • Non-significant role of partial charge transfer in VL shift over push back effect. • Pyrrole sites affected for partial charge transfer from Cu and Ag substrates. • Negligible effect on pyrrole cites for Pt and Au substrates. - Abstract: The performances of organic electronic devices are significantly associated with their energy level alignment at organic semiconductor/metal–electrode interfaces. The electronic character of an organic semiconducting molecular over-layer on a metal surface can vary from semiconducting to metallic, depending on the nature of the molecular orbitals with respect to the Fermi level of the electrode. The general tendency of extrapolating established models for single crystal substrates to ‘real’ device substrates is highly misleading. Hence, the importance of metal specific interaction, former lowest unoccupied molecular orbital (F-LUMO) and vacuum level (VL) shift have been investigated as a function of thickness of the deposited films by means of photoelectron spectroscopy (XPS and UPS) to understand the interface between CuPc and Cu, Ag, Pt and Au foils sequentially. The XPS data provides the signature of affectability of pyrrole sites of CuPc molecules for partial charge transfer from Cu and Ag substrates while a negligible effect on pyrrole cites resulted for Pt and Au substrates. Furthermore, the appearance of F-LUMO, a hybridized state close to the Fermi level gives confirmatory information about partial charge transfer. Contrary to the general belief that vacuum level shift caused by charge transfer can partially or totally cancel that for push back effect, our observation indicates that the partial charge transfer does not play significant role in the shift of vacuum level. The entire thickness dependent electronic energy level alignment of CuPc films on all noble metal substrates is explained in terms of a

Smooth surfaces from bilinear patches: Discrete affine minimal surfaces

KAUST Repository

Kä ferbö ck, Florian; Pottmann, Helmut

2013-01-01

Motivated by applications in freeform architecture, we study surfaces which are composed of smoothly joined bilinear patches. These surfaces turn out to be discrete versions of negatively curved affine minimal surfaces and share many properties

Sulfide Mineral Surfaces

International Nuclear Information System (INIS)

Rosso, Kevin M.; Vaughan, David J.

2006-01-01

The past twenty years or so have seen dramatic development of the experimental and theoretical tools available to study the surfaces of solids at the molecular (?atomic resolution?) scale. On the experimental side, two areas of development well illustrate these advances. The first concerns the high intensity photon sources associated with synchrotron radiation; these have both greatly improved the surface sensitivity and spatial resolution of already established surface spectroscopic and diffraction methods, and enabled the development of new methods for studying surfaces. The second centers on the scanning probe microscopy (SPM) techniques initially developed in the 1980's with the first scanning tunneling microscope (STM) and atomic force microscope (AFM) experiments. The direct 'observation' of individual atoms at surfaces made possible with these methods has truly revolutionized surface science. On the theoretical side, the availability of high performance computers coupled with advances in computational modeling has provided powerful new tools to complement the advances in experiment. Particularly important have been the quantum mechanics based computational approaches such as density functional theory (DFT), which can now be easily used to calculate the equilibrium crystal structures of solids and surfaces from first principles, and to provide insights into their electronic structure. In this chapter, we review current knowledge of sulfide mineral surfaces, beginning with an overview of the principles relevant to the study of the surfaces of all crystalline solids. This includes the thermodynamics of surfaces, the atomic structure of surfaces (surface crystallography and structural stability, adjustments of atoms at the surface through relaxation or reconstruction, surface defects) and the electronic structure of surfaces. We then discuss examples where specific crystal surfaces have been studied, with the main sulfide minerals organized by structure type

Sulfide Mineral Surfaces

Energy Technology Data Exchange (ETDEWEB)

Rosso, Kevin M.; Vaughan, David J.

2006-08-01

The past twenty years or so have seen dramatic development of the experimental and theoretical tools available to study the surfaces of solids at the molecular (?atomic resolution?) scale. On the experimental side, two areas of development well illustrate these advances. The first concerns the high intensity photon sources associated with synchrotron radiation; these have both greatly improved the surface sensitivity and spatial resolution of already established surface spectroscopic and diffraction methods, and enabled the development of new methods for studying surfaces. The second centers on the scanning probe microscopy (SPM) techniques initially developed in the 1980's with the first scanning tunneling microscope (STM) and atomic force microscope (AFM) experiments. The direct 'observation' of individual atoms at surfaces made possible with these methods has truly revolutionized surface science. On the theoretical side, the availability of high performance computers coupled with advances in computational modeling has provided powerful new tools to complement the advances in experiment. Particularly important have been the quantum mechanics based computational approaches such as density functional theory (DFT), which can now be easily used to calculate the equilibrium crystal structures of solids and surfaces from first principles, and to provide insights into their electronic structure. In this chapter, we review current knowledge of sulfide mineral surfaces, beginning with an overview of the principles relevant to the study of the surfaces of all crystalline solids. This includes the thermodynamics of surfaces, the atomic structure of surfaces (surface crystallography and structural stability, adjustments of atoms at the surface through relaxation or reconstruction, surface defects) and the electronic structure of surfaces. We then discuss examples where specific crystal surfaces have been studied, with the main sulfide minerals organized by

Removal of arsenate by ferrihydrite via surface complexation and surface precipitation

Energy Technology Data Exchange (ETDEWEB)

Jiang, Xiuli [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Peng, Changjun; Fu, Dun; Chen, Zheng [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Shen, Liang [Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Li, Qingbiao [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Ouyang, Tong, E-mail: yz3t@xmu.edu.cn [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Wang, Yuanpeng, E-mail: wypp@xmu.edu.cn [Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China)

2015-10-30

Graphical abstract: - Highlights: • Surface complexation and surface precipitation of As on ferrihydrite happen at pH 3–6. • The formation of surface precipitation enhanced As(V) adsorption. • The dissolved Fe{sup 3+} had a good linear relationship with the amount of arsenate re-adsorption. - Abstract: In this study, macroscopic and spectroscopic experimental methods accurately modeled the sorption process of arsenate on ferrihydrite. EXAFS, X-ray diffraction and infrared (IR) spectroscopy indicated that the behavior of As(V) adsorption onto ferrihydrite took place mainly via surface complexation and surface precipitation at acidic pH (3.0–6.0), while the surface precipitation was dominated at longer time intervals and higher Fe{sup 3+} concentration. The macroscopic competitive adsorption experiment between arsenate with phosphate indicated two types of adsorption sites existing on the surface of ferrihydrite, i.e., non-exchangeable sites, which are responsible for a rapid surface complex formation; and exchangeable sites for a slow build-up of surface precipitates. In the slow build-up precipitates, the As(V) surface coverage (mmol/g) exhibited a good linear relationship (R{sup 2} = 0.952) with the amount of dissolved Fe{sup 3+}. Three steps are involved during the process of surface precipitation, i.e., (1) an initial uptake of As(V) via surface complexation; (2) re-adsorption of Fe{sup 3+} leaching from ferrihydrite on the surface complex; and (3) As(V) adsorption via surface complexation again and finally forming the surface precipitate.

Quantifying linguistic coordination

DEFF Research Database (Denmark)

Fusaroli, Riccardo; Tylén, Kristian

task (Bahrami et al 2010, Fusaroli et al. 2012) we extend to linguistic coordination dynamical measures of recurrence employed in the analysis of sensorimotor coordination (such as heart-rate (Konvalinka et al 2011), postural sway (Shockley 2005) and eye-movements (Dale, Richardson and Kirkham 2012......). We employ nominal recurrence analysis (Orsucci et al 2005, Dale et al 2011) on the decision-making conversations between the participants. We report strong correlations between various indexes of recurrence and collective performance. We argue this method allows us to quantify the qualities...

Simulations of Operation Dynamics of Different Type GaN Particle Sensors

Science.gov (United States)

Gaubas, Eugenijus; Ceponis, Tomas; Kalesinskas, Vidas; Pavlov, Jevgenij; Vysniauskas, Juozas

2015-01-01

The operation dynamics of the capacitor-type and PIN diode type detectors based on GaN have been simulated using the dynamic and drift-diffusion models. The drift-diffusion current simulations have been implemented by employing the software package Synopsys TCAD Sentaurus. The monopolar and bipolar drift regimes have been analyzed by using dynamic models based on the Shockley-Ramo theorem. The carrier multiplication processes determined by impact ionization have been considered in order to compensate carrier lifetime reduction due to introduction of radiation defects into GaN detector material. PMID:25751080

[Influence of different surface treatments on porcelain surface topography].

Science.gov (United States)

Tai, Yinxia; Zhu, Xianchun; Sen, Yan; Liu, Chang; Zhang, Xian; Shi, Xueming

2013-02-01

To evaluate the influence of different surface treatments on porcelain surface topography. Metal ceramic prostheses in 6 groups were treated according to the different surface treatment methods, and the surface topography was observed through scanning electron microscope (SEM). Group A was the control one (untreated), group B was etched by 9.6% hydrofluoric acid(HF), group C was deglazed by grinding and then etched by 9.6% HF, group D was treated with Nd: YAG laser irradiation(0.75 W) and HF etching, group E was treated with Nd: YAG laser irradiation (1.05 W) and HF etching, and group F was treated with laser irradiation (1.45 W) and HF etching. Surface topography was different in different groups. A lot of inerratic cracks with the shapes of rhombuses and grid, and crater with a shape of circle were observed on the ceramic surface after treatment with energy parameters of 1.05 W Nd: YAG laser irradiation and 9.6% HF etching (group E). Surface topography showed a lot of concaves on the inner wall of the cracks, and the concaves with diameter of 1-5 microm could be observed on the inner wall of the holes, which had a diameter of 20 microm under SEM. The use of Nd: YAG laser irradiation with the energy parameters of 1.05 W and the HF with a concentration of 9.6% can evenly coarsen the porcelain surface, that is an effective surface treatment method.

Laser surface texturing of tool steel: textured surfaces quality evaluation

Science.gov (United States)

Šugár, Peter; Šugárová, Jana; Frnčík, Martin

2016-05-01

In this experimental investigation the laser surface texturing of tool steel of type 90MnCrV8 has been conducted. The 5-axis highly dynamic laser precision machining centre Lasertec 80 Shape equipped with the nano-second pulsed ytterbium fibre laser and CNC system Siemens 840 D was used. The planar and spherical surfaces first prepared by turning have been textured. The regular array of spherical and ellipsoidal dimples with a different dimensions and different surface density has been created. Laser surface texturing has been realized under different combinations of process parameters: pulse frequency, pulse energy and laser beam scanning speed. The morphological characterization of ablated surfaces has been performed using scanning electron microscopy (SEM) technique. The results show limited possibility of ns pulse fibre laser application to generate different surface structures for tribological modification of metallic materials. These structures were obtained by varying the processing conditions between surface ablation, to surface remelting. In all cases the areas of molten material and re-cast layers were observed on the bottom and walls of the dimples. Beside the influence of laser beam parameters on the machined surface quality during laser machining of regular hemispherical and elipsoidal dimple texture on parabolic and hemispherical surfaces has been studied.

Test surfaces useful for calibration of surface profilometers

Science.gov (United States)

Yashchuk, Valeriy V; McKinney, Wayne R; Takacs, Peter Z

2013-12-31

The present invention provides for test surfaces and methods for calibration of surface profilometers, including interferometric and atomic force microscopes. Calibration is performed using a specially designed test surface, or the Binary Pseudo-random (BPR) grating (array). Utilizing the BPR grating (array) to measure the power spectral density (PSD) spectrum, the profilometer is calibrated by determining the instrumental modulation transfer.

77 FR 58081 - Protection of Stratospheric Ozone: Listing of Substitutes for Ozone-Depleting Substances-Fire...

Science.gov (United States)

2012-09-19

... 332919 Nozzles, fire fighting, manufacturing. Manufacturing 334290 Fire detection and alarm systems... substitutes for halon 1301 for use in total flooding fire suppression systems in normally unoccupied spaces... regulated Category NAICS Code entities Construction 238210 Alarm system (e.g., fire, burglar), electric...

THE INFLUENCE OF BUILDING FEATURES ON AIR EXCHANGE RATE AND PARTICLE PENETRATION

Science.gov (United States)

The paper discusses some measured values of particle penetration into an unoccupied research house under a variety of conditions. (NOTE: Exposure to fine particles of outdoor origin continues to receive increased attention. Since people spend up to 90% of their time indoors, the ...

ORD VI-Research Duplex and Wheeler Building, Indianapolis- Summary of Evidence to Date: Temporal Variability in Long-term Mitigation Performance and Before Mitigation: What Causes It?

Science.gov (United States)

We will present observations and statistical analysis on indoor air and soil gas data, collected over four years (including parts of five winter seasons) along with data on meteorological and hydrological variations at an unoccupied pre-1920 duplex. The monitoring program has now...

75 FR 40845 - Preventing Deaths and Injuries of Fire Fighters Using Risk Management Principles at Structure Fires

Science.gov (United States)

2010-07-14

... NIOSH 141-A] Preventing Deaths and Injuries of Fire Fighters Using Risk Management Principles at... publication entitled ``Preventing Deaths and Injuries of Fire Fighters Using Risk Management Principles at... fires in unoccupied structures to using established risk management principles at all structure fires...

The investigation of adsorption and dissociation of H2O on Li2O (111) by ab initio theory

Science.gov (United States)

Kong, Xianggang; Yu, You; Ma, Shenggui; Gao, Tao; Lu, Tiecheng; Xiao, Chengjian; Chen, Xiaojun; Zhang, Chuanyu

2017-06-01

The adsorption and dissociation mechanism of H2O molecule on the Li2O (111) surface have been systematically studied by using the density functional theory calculations. The parallel and vertical configurations of H2O at six different symmetry adsorption sites on the Li2O (111) surface are considered. In our calculations, it is suggested that H2O can dissociate on the perfect Li2O surface, of which the corresponding adsorption energy is 1.118 eV. And the adsorption energy decrease to be 0.241 eV when oxygen atom of H2O bonds to lithium atom of the slab. The final configurations are sensitive to the initial molecular orientation. By Bader charge analysis, the charge transfer from slab to adsorbed H2O/OH can be found due to the downward shift of lowest-unoccupied molecular orbital. We also analyze the vibrational frequencies at the Brillouin Zone centre for H2O molecule adsorbed on the stoichiometric surface. Due to the slightly different structure parameters, the calculated values of the vibrational frequencies of hydroxyl group range from 3824 to 3767 cm-1. Our results agree well with experimental results performed in FT-IR spectrum, which showed that an absorption peak of OH group appeared at 3677 cm-1 at room temperature.

Transversal Surfaces of Timelike Ruled Surfaces in Minkowski 3-Space

OpenAIRE

Önder, Mehmet

2012-01-01

In this study we give definitions and characterizations of transversal surfaces of timelike ruled surfaces. We study some special cases such as the striction curve is a geodesic, an asymptotic line or a line of curvature. Moreover, we obtain developable conditions for transversal surfaces of a timelike ruled surface.

Surface phonons

CERN Document Server

Wette, Frederik

1991-01-01

In recent years substantial progress has been made in the detection of surface phonons owing to considerable improvements in inelastic rare gas scattering tech­ niques and electron energy loss spectroscopy. With these methods it has become possible to measure surface vibrations in a wide energy range for all wave vectors in the two-dimensional Brillouin zone and thus to deduce the complete surface phonon dispersion curves. Inelastic atomic beam scattering and electron energy loss spectroscopy have started to play a role in the study of surface phonons similar to the one played by inelastic neutron scattering in the investigation of bulk phonons in the last thirty years. Detailed comparison between experimen­ tal results and theoretical studies of inelastic surface scattering and of surface phonons has now become feasible. It is therefore possible to test and to improve the details of interaction models which have been worked out theoretically in the last few decades. At this point we felt that a concise, co...

Nicotinic acid as a nontoxic corrosion inhibitor for hot dipped Zn and Zn-Al alloy coatings on steels in diluted hydrochloric acid

Energy Technology Data Exchange (ETDEWEB)

Ju Hong [Institute of Oceanology, Chinese Academy of Sciences, Qingdao 266071 (China); Graduate School, Chinese Academy of Sciences, Beijing 100039 (China); Li Yan [Institute of Oceanology, Chinese Academy of Sciences, Qingdao 266071 (China)], E-mail: yanlee@ms.qdio.ac.cn

2007-11-15

The inhibition effect of nicotinic acid for corrosion of hot dipped Zn and Zn-Al alloy coatings in diluted hydrochloric acid was investigated using quantum chemistry analysis, weight loss test, electrochemical measurement, and scanning electronic microscope (SEM) analysis. Quantum chemistry calculation results showed that nicotinic acid possessed planar structure with a number of active centers, and the populations of the Mulliken charge, the highest occupied molecular orbital (HOMO), and the lowest unoccupied molecular orbital (LUMO) were found mainly focused around oxygen and nitrogen atoms, and the cyclic of the benzene as well. The results of weight loss test and electrochemical measurement indicated that inhibition efficiency (IE%) increased with inhibitor concentration, and the highest inhibition efficiency was up to 96.7%. The corrosion inhibition of these coatings was discussed in terms of blocking the electrode reaction by adsorption of the molecules at the active centers on the electrode surface. It was found that the adsorption of nicotinic acid on coating surface followed Langmuir adsorption isotherm with single molecular layer, and nicotinic acid adsorbed on the coating surface probably by chemisorption. Nicotinic acid, therefore, can act as a good nontoxic corrosion inhibitor for hot dipped Zn and Zn-Al alloy coatings in diluted hydrochloric acid solution.

Atmosphere-surface interactions over polar oceans and heterogeneous surfaces

Energy Technology Data Exchange (ETDEWEB)

Vihma, T.

1995-12-31

Processes of interaction between the atmospheric boundary layer and the planetary surface have been studied with special emphasis on polar ocean surfaces: the open ocean, leads, polynyas and sea ice. The local exchange of momentum, heat and moisture has been studied experimentally both in the Weddell Sea and in the Greenland Sea. Exchange processes over heterogeneous surfaces are addressed by modelling studies. Over a homogeneous surface, the local turbulent fluxes can be reasonably well estimated using an iterative flux-profile scheme based on the Monin-Obukhov similarity theory. In the Greenland Sea, the near-surface air temperature and the generally small turbulent fluxes over the open ocean were affected by the sea surface temperature fronts. Over the sea ice cover in the Weddell Sea, the turbulent sensible heat flux was generally downwards, and together with an upward oceanic heat flux through the ice it compensated the heat loss from the surface via long-wave radiation. The wind dominated on time scales of days, while the current became important on longer time scales. The drift dynamics showed apparent spatial differences between the eastern and western regions, as well as between the Antarctic Circumpolar Current and the rest of the Weddell Sea. Inertial motion was present in regions of low ice concentration. The surface heterogeneity, arising e.g. from roughness or temperature distribution, poses a problem for the parameterization of surface exchange processes in large-scale models. In the case of neutral flow over a heterogeneous terrain, an effective roughness length can be used to parameterize the roughness effects

Atmosphere-surface interactions over polar oceans and heterogeneous surfaces

Energy Technology Data Exchange (ETDEWEB)

Vihma, T

1996-12-31

Processes of interaction between the atmospheric boundary layer and the planetary surface have been studied with special emphasis on polar ocean surfaces: the open ocean, leads, polynyas and sea ice. The local exchange of momentum, heat and moisture has been studied experimentally both in the Weddell Sea and in the Greenland Sea. Exchange processes over heterogeneous surfaces are addressed by modelling studies. Over a homogeneous surface, the local turbulent fluxes can be reasonably well estimated using an iterative flux-profile scheme based on the Monin-Obukhov similarity theory. In the Greenland Sea, the near-surface air temperature and the generally small turbulent fluxes over the open ocean were affected by the sea surface temperature fronts. Over the sea ice cover in the Weddell Sea, the turbulent sensible heat flux was generally downwards, and together with an upward oceanic heat flux through the ice it compensated the heat loss from the surface via long-wave radiation. The wind dominated on time scales of days, while the current became important on longer time scales. The drift dynamics showed apparent spatial differences between the eastern and western regions, as well as between the Antarctic Circumpolar Current and the rest of the Weddell Sea. Inertial motion was present in regions of low ice concentration. The surface heterogeneity, arising e.g. from roughness or temperature distribution, poses a problem for the parameterization of surface exchange processes in large-scale models. In the case of neutral flow over a heterogeneous terrain, an effective roughness length can be used to parameterize the roughness effects

Surface properties of Ti-6Al-4V alloy part I: Surface roughness and apparent surface free energy

Energy Technology Data Exchange (ETDEWEB)

Yan, Yingdi; Chibowski, Emil; Szcześ, Aleksandra, E-mail: aszczes@poczta.umcs.lublin.pl

2017-01-01

Titanium (Ti) and its alloys are the most often used implants material in dental treatment and orthopedics. Topography and wettability of its surface play important role in film formation, protein adhesion, following osseointegration and even duration of inserted implant. In this paper, we prepared Ti-6Al-4V alloy samples using different smoothing and polishing materials as well the air plasma treatment, on which contact angles of water, formamide and diiodomethane were measured. Then the apparent surface free energy was calculated using four different approaches (CAH, LWAB, O-W and Neumann's Equation of State). From LWAB approach the components of surface free energy were obtained, which shed more light on the wetting properties of samples surface. The surface roughness of the prepared samples was investigated with the help of optical profilometer and AFM. It was interesting whether the surface roughness affects the apparent surface free energy. It was found that both polar interactions the electron donor parameter of the energy and the work of water adhesion increased with decreasing roughness of the surfaces. Moreover, short time plasma treatment (1 min) caused decrease in the surface hydrophilic character, while longer time (10 min) treatment caused significant increase in the polar interactions and the work of water adhesion. Although Ti-6Al-4V alloy has been investigated many times, to our knowledge, so far no paper has been published in which surface roughness and changes in the surface free energy of the alloy were compared in the quantitative way in such large extent. This novel approach deliver better knowledge about the surface properties of differently smoothed and polished samples which may be helpful to facilitate cell adhesion, proliferation and mineralization. Therefore the results obtained present also potentially practical meaning. - Highlights: • Surface of five Ti-6Al-4V alloy samples were smoothed and polished successively. • The

Surfaces of Building Practice

OpenAIRE

Surynková, Petra

2009-01-01

My diploma thesis Surfaces of Building Practice deals with the basic properties of surfaces, their mathematical description, categorization, and application in technical practice. Each studied surface is defined and its process of construction and parametrical description is listed. The thesis studies selected types of surfaces in details - these surfaces include surfaces of revolution, ruled surfaces, screw surfaces, and translational surfaces. An application of each studied surfaces is show...

Scanning Surface Potential Microscopy of Spore Adhesion on Surfaces

Energy Technology Data Exchange (ETDEWEB)

Lee, Ida [University of Tennessee, Knoxville (UTK); Chung, Eunhyea [Georgia Institute of Technology; Kweon, Hyojin [Georgia Institute of Technology; Yiacoumi, Sotira [Georgia Institute of Technology; Tsouris, Costas [ORNL

2012-01-01

The adhesion of spores of Bacillus anthracis - the cause of anthrax and a likely biological threat - to solid surfaces is an important consideration in cleanup after an accidental or deliberate release. However, because of safety concerns, directly studying B. anthracis spores with advanced instrumentation is problematic. As a first step, we are examining the electrostatic potential of Bacillus thuringiensis (Bt), which is a closely related species that is often used as a simulant to study B. anthracis. Scanning surface potential microscopy (SSPM), also known as Kelvin probe force microscopy (KPFM), was used to investigate the influence of relative humidity (RH) on the surface electrostatic potential of Bt that had adhered to silica, mica, or gold substrates. AFM/SSPM side-by-side images were obtained separately in air, at various values of RH, after an aqueous droplet with spores was applied on each surface and allowed to dry before measurements. In the SSPM images, a negative potential on the surface of the spores was observed compared with that of the substrates. The surface potential decreased as the humidity increased. Spores were unable to adhere to a surface with an extremely negative potential, such as mica.

On adiabatic pair potentials of highly charged colloid particles

Science.gov (United States)

Sogami, Ikuo S.

2018-03-01

Generalizing the Debye-Hückel formalism, we develop a new mean field theory for adiabatic pair potentials of highly charged particles in colloid dispersions. The unoccupied volume and the osmotic pressure are the key concepts to describe the chemical and thermodynamical equilibrium of the gas of small ions in the outside region of all of the colloid particles. To define the proper thermodynamic quantities, it is postulated to take an ensemble averaging with respect to the particle configurations in the integrals for their densities consisting of the electric potential satisfying a set of equations that are derived by linearizing the Poisson-Boltzmann equation. With the Fourier integral representation of the electric potential, we calculate first the internal electric energy of the system from which the Helmholtz free energy is obtained through the Legendre transformation. Then, the Gibbs free energy is calculated using both ways of the Legendre transformation with respect to the unoccupied volume and the summation of chemical potentials. The thermodynamic functions provide three types of pair potentials, all of which are inversely proportional to the fraction of the unoccupied volume. At the limit when the fraction factor reduces to unity, the Helmholtz pair potential turns exactly into the well known Derjaguin-Landau-Verwey-Overbeek repulsive potential. The Gibbs pair potential possessing a medium-range strong repulsive part and a long-range weak attractive tail can explain the Schulze-Hardy rule for coagulation in combination with the van der Waals-London potential and describes a rich variety of phenomena of phase transitions observed in the dilute dispersions of highly charged particles.

Classroom Listening Conditions in Indian Primary Schools: A Survey of Four Schools

Directory of Open Access Journals (Sweden)

Gayathri Sundaravadhanan

2017-01-01

Full Text Available Introduction: Background noise affects the listening environment inside classrooms, especially for younger children. High background noise level adversely affects not only student speech perception but also teacher vocal hygiene. The current study aimed to give an overview of the classroom listening conditions in selected government primary schools in India. Materials and Methods: Noise measurements were taken in 23 classrooms of four government primary schools in southern India, using a type 2 sound level meter. In each classroom measurements were taken in occupied and unoccupied conditions. Teacher voice level was measured in the same classrooms. In addition, the classroom acoustical conditions were observed and the reverberation time for each classroom was calculated. Results: The mean occupied noise level was 62.1 dBA and 65.6 dBC, and the mean unoccupied level was 62.2 dBA and 65 dBC. The mean unamplified teacher speech-to-noise ratio was 10.6 dBA. Both the occupied and unoccupied noise levels exceeded national and international recommended levels and the teacher speech-to-noise ratio was also found to be inadequate in most classrooms. The estimated reverberation time in all classrooms was greater than 2.6 seconds, which is almost double the duration of accepted standards. In addition, observation of classrooms revealed insufficient acoustical treatment to effectively reduce internal and external noise and minimize reverberation. Conclusion: The results of this study point out the need to improve the listening environment for children in government primary schools in India.

Electronic structure and optical properties of LiGa0.5In0.5Se2 single crystal, a nonlinear optical mid-IR material

Science.gov (United States)

Lavrentyev, A. A.; Gabrelian, B. V.; Vu, Tuan V.; Isaenko, L. I.; Yelisseyev, A. P.; Khyzhun, O. Y.

2018-06-01

Measurements of X-ray photoelectron core-level and valence-band spectra for pristine and irradiated with Ar+ ions surfaces of LiGa0.5In0.5Se2 single crystal, novel nonlinear optical mid-IR selenide grown by a modified vertical Bridgman-Stockbarger technique, are reported. Electronic structure of LiGa0.5In0.5Se2 is elucidated from theoretical and experimental points of view. Notably, total and partial densities of states (DOSs) of the LiGa0.5In0.5Se2 compound are calculated based on density functional theory (DFT) using the augmented plane wave + local orbitals (APW + lo) method. In accordance with the DFT calculations, the principal contributors to the valence band are the Se 4p states, making the main input at the top and in the upper part of the band, while its bottom is dominated by contributions of the valence s states associated with Ga and In atoms. The theoretical total DOS curve peculiarities are found to be in excellent agreement with the shape of the X-ray photoelectron valence-band spectrum of the LiGa0.5In0.5Se2 single crystal. The bottom of the conduction band of LiGa0.5In0.5Se2 is formed mainly by contributions of the unoccupied Ga 4s and In 5s states in almost equal proportion, with somewhat smaller contributions of the unoccupied Se 4p states as well. Our calculations indicate that the LiGa0.5In0.5Se2 compound is a direct gap semiconductor. The principal optical constants of LiGa0.5In0.5Se2 are calculated in the present work.

Fabrication of CuInS2-sensitized solar cells via an improved SILAR process and its interface electron recombination.

Science.gov (United States)

Xu, Xueqing; Wan, Qingcui; Luan, Chunyan; Mei, Fengjiao; Zhao, Qian; An, Ping; Liang, Zhurong; Xu, Gang; Zapien, Juan Antonio

2013-11-13

Tetragonal CuInS2 (CIS) has been successfully deposited onto mesoporous TiO2 films by in-sequence growth of InxS and CuyS via a successive ionic layer absorption and reaction (SILAR) process and postdeposition annealing in sulfur ambiance. X-ray diffraction and Raman measurements showed that the obtained tetragonal CIS consisted of a chalcopyrite phase and Cu-Au ordering, which related with the antisite defect states. For a fixed Cu-S deposition cycle, an interface layer of β-In2S3 formed at the TiO2/CIS interface with suitable excess deposition of In-S. In the meantime, the content of the Cu-Au ordering phase decreased to a reasonable level. These facts resulted in the retardance of electron recombination in the cells, which is proposed to be dominated by electron transfer from the conduction band of TiO2 to the unoccupied defect states in CIS via exponentially distributed surface states. As a result, a relatively high efficiency of ~0.92% (V(oc) = 0.35 V, J(sc) = 8.49 mA cm(-2), and FF = 0.31) has been obtained. Last, but not least, with an overloading of the sensitizers, a decrease in the interface area between the sensitized TiO2 and electrolytes resulted in deceleration of hole extraction from CIS to the electrolytes, leading to a decrease in the fill factor of the solar cells. It is indicated that the unoccupied states in CIS with energy levels below EF0 of the TiO2 films play an important role in the interface electron recombination at low potentials and has a great influence on the fill factor of the solar cells.

ASSESSMENT OF SURFACE QUALITY FOR CHOSEN MILLING STRATEGIES WHEN PRODUCING RELIEF SURFACES

OpenAIRE

Jan Varga; Jozef Stahovec; Jozef Beno; Marek Vrabeľ

2014-01-01

The paper deals with design and modeling of the relief surfaces that are produced in milling. Modeled and real surface quality is presented for the chosen fragments of the relief surfaces. Fragmentation of the relief surfaces has been made by the surface sampling. Milling strategies are compared with regard to surface formation. Surface quality was checked with regard to applied cutting conditions.

Advanced Surface Technology

DEFF Research Database (Denmark)

Møller, Per; Nielsen, Lars Pleht

of the components. It covers everything from biocompatible surfaces of IR absorbent or reflective surfaces to surfaces with specific properties within low friction, hardness, corrosion, colors, etc. The book includes more than 400 pages detailing virtually all analysis methods for examining at surfaces.......This new significant book on advanced modern surface technology in all its variations, is aimed at both teaching at engineering schools and practical application in industry. The work covers all the significant aspects of modern surface technology and also describes how new advanced techniques make...

Surface parameter characterization of surface vibrations in linear chains

International Nuclear Information System (INIS)

Majlis, N.; Selzer, S.; Puszkarski, H.; Diep-The-Hung

1982-12-01

We consider the vibrations of a linear monatomic chain with a complex surface potential defined by the surface pinning parameter a=Aesup(-i psi). It is found that in the case of a semi-infinite chain a is connected with the surface vibration wave number k=s+it by the exact relations: s=psi, t=lnA. We also show that the solutions found can be regarded as approximate ones (in the limit L>>1) for surface vibrations of a finite chain consisting of L atoms. (author)

Partly occupied Wannier functions: Construction and applications

DEFF Research Database (Denmark)

Thygesen, Kristian Sommer; Hansen, Lars Bruno; Jacobsen, Karsten Wedel

2005-01-01

We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclusion of selected unoccupied states in the definition of the WFs can improve both their localization and symmetry...

Concurrent communication and sensing in cognitive radio devices: challenges and an enabling solution

DEFF Research Database (Denmark)

Tsakalaki, Elpiniki; Alrabadi, Osama; Tatomirescu, Alexandru

2014-01-01

Cognitive Radios (CRs) need to continuously monitor the availability of unoccupied spectrum. Prior work on spectrum sensing mainly focused on time-slotted schemes where sensing and communication take place on different time periods in the same frequency. This however leads to a) limited CR...

Smooth polyhedral surfaces

KAUST Repository

Gü nther, Felix; Jiang, Caigui; Pottmann, Helmut

2017-01-01

Polyhedral surfaces are fundamental objects in architectural geometry and industrial design. Whereas closeness of a given mesh to a smooth reference surface and its suitability for numerical simulations were already studied extensively, the aim of our work is to find and to discuss suitable assessments of smoothness of polyhedral surfaces that only take the geometry of the polyhedral surface itself into account. Motivated by analogies to classical differential geometry, we propose a theory of smoothness of polyhedral surfaces including suitable notions of normal vectors, tangent planes, asymptotic directions, and parabolic curves that are invariant under projective transformations. It is remarkable that seemingly mild conditions significantly limit the shapes of faces of a smooth polyhedral surface. Besides being of theoretical interest, we believe that smoothness of polyhedral surfaces is of interest in the architectural context, where vertices and edges of polyhedral surfaces are highly visible.

Smooth polyhedral surfaces

KAUST Repository

Günther, Felix

2017-03-15

Polyhedral surfaces are fundamental objects in architectural geometry and industrial design. Whereas closeness of a given mesh to a smooth reference surface and its suitability for numerical simulations were already studied extensively, the aim of our work is to find and to discuss suitable assessments of smoothness of polyhedral surfaces that only take the geometry of the polyhedral surface itself into account. Motivated by analogies to classical differential geometry, we propose a theory of smoothness of polyhedral surfaces including suitable notions of normal vectors, tangent planes, asymptotic directions, and parabolic curves that are invariant under projective transformations. It is remarkable that seemingly mild conditions significantly limit the shapes of faces of a smooth polyhedral surface. Besides being of theoretical interest, we believe that smoothness of polyhedral surfaces is of interest in the architectural context, where vertices and edges of polyhedral surfaces are highly visible.

Ion surface collisions on surfaces relevant for fusion devices

International Nuclear Information System (INIS)

Rasul, B.; Endstrasser, N.; Zappa, F.; Grill, V.; Scheier, P.; Mark, T.

2006-01-01

Full text: One of the great challenges of fusion research is the compatibility of reactor grade plasmas with plasma facing materials coating the inner walls of a fusion reactor. The question of which surface coating should be used is of particular interest for the design of ITER. The impact of energetic plasma particles leads to sputtering of wall material into the plasma. A possible solution for the coating of plasma facing walls would be the use of special carbon surfaces. Investigations of these various surfaces have been started at BESTOF ion-surface collision apparatus. Experiment beam of singly charged molecular ions of hydrocarbon molecules, i.e. C 2 H + 4 , is generated in a Nier-type electron impact ionization source at an electron energy of about 70 eV. In the first double focusing mass spectrometer the ions are mass and energy analyzed and afterwards refocused onto a surface. The secondary reaction products are monitored using a Time Of Flight mass spectrometer. The secondary ion mass spectra are recorded as a function of the collision energy for different projectile ions and different surfaces. A comparison of these spectra show for example distinct changes in the survival probability of the same projectile ion C 2 H + 4 for different surfaces. (author)

Surface Modification and Surface - Subsurface Exchange Processes on Europa

Science.gov (United States)

Phillips, C. B.; Molaro, J.; Hand, K. P.

2017-12-01

The surface of Jupiter's moon Europa is modified by exogenic processes such as sputtering, gardening, radiolysis, sulfur ion implantation, and thermal processing, as well as endogenic processes including tidal shaking, mass wasting, and the effects of subsurface tectonic and perhaps cryovolcanic activity. New materials are created or deposited on the surface (radiolysis, micrometeorite impacts, sulfur ion implantation, cryovolcanic plume deposits), modified in place (thermal segregation, sintering), transported either vertically or horizontally (sputtering, gardening, mass wasting, tectonic and cryovolcanic activity), or lost from Europa completely (sputtering, plumes, larger impacts). Some of these processes vary spatially, as visible in Europa's leading-trailing hemisphere brightness asymmetry. Endogenic geologic processes also vary spatially, depending on terrain type. The surface can be classified into general landform categories that include tectonic features (ridges, bands, cracks); disrupted "chaos-type" terrain (chaos blocks, matrix, domes, pits, spots); and impact craters (simple, complex, multi-ring). The spatial distribution of these terrain types is relatively random, with some differences in apex-antiapex cratering rates and latitudinal variation in chaos vs. tectonic features. In this work, we extrapolate surface processes and rates from the top meter of the surface in conjunction with global estimates of transport and resurfacing rates. We combine near-surface modification with an estimate of surface-subsurface (and vice versa) transport rates for various geologic terrains based on an average of proposed formation mechanisms, and a spatial distribution of each landform type over Europa's surface area. Understanding the rates and mass balance for each of these processes, as well as their spatial and temporal variability, allows us to estimate surface - subsurface exchange rates over the average surface age ( 50myr) of Europa. Quantifying the timescale

Surface properties of Ti-6Al-4V alloy part I: Surface roughness and apparent surface free energy.

Science.gov (United States)

Yan, Yingdi; Chibowski, Emil; Szcześ, Aleksandra

2017-01-01

Titanium (Ti) and its alloys are the most often used implants material in dental treatment and orthopedics. Topography and wettability of its surface play important role in film formation, protein adhesion, following osseointegration and even duration of inserted implant. In this paper, we prepared Ti-6Al-4V alloy samples using different smoothing and polishing materials as well the air plasma treatment, on which contact angles of water, formamide and diiodomethane were measured. Then the apparent surface free energy was calculated using four different approaches (CAH, LWAB, O-W and Neumann's Equation of State). From LWAB approach the components of surface free energy were obtained, which shed more light on the wetting properties of samples surface. The surface roughness of the prepared samples was investigated with the help of optical profilometer and AFM. It was interesting whether the surface roughness affects the apparent surface free energy. It was found that both polar interactions the electron donor parameter of the energy and the work of water adhesion increased with decreasing roughness of the surfaces. Moreover, short time plasma treatment (1min) caused decrease in the surface hydrophilic character, while longer time (10min) treatment caused significant increase in the polar interactions and the work of water adhesion. Although Ti-6Al-4V alloy has been investigated many times, to our knowledge, so far no paper has been published in which surface roughness and changes in the surface free energy of the alloy were compared in the quantitative way in such large extent. This novel approach deliver better knowledge about the surface properties of differently smoothed and polished samples which may be helpful to facilitate cell adhesion, proliferation and mineralization. Therefore the results obtained present also potentially practical meaning. Copyright © 2016 Elsevier B.V. All rights reserved.

Fundamental properties of molecules on surfaces. Molecular switching and interaction of magnetic molecules with superconductors

Energy Technology Data Exchange (ETDEWEB)

Hatter, Nino

2016-12-14

In this thesis, we investigate individual molecular switches and metal-organic complexes on surfaces with scanning tunneling microscopy (STM) and spectroscopy (STS) at low temperatures. One focus addresses the switching ability and mechanism of diarylethene on Ag(111). The other focus lies on resolving and tuning magnetic interactions of individual molecules with superconductors. 4,4'-(4,4'-(perfluorocyclopent-1-ene-1,2-diyl)bis (5-methylthiophene-4,2-diyl)dip yridine (PDTE) is a prototypical photochromic switch. We can induce a structural change of individual PDTE molecules on Ag(111) with the STM tip. This change is accompanied by a reduction of the energy gap between the occupied and unoccupied molecular orbitals. Density functional theory (DFT) calculations reveal that the induced switching corresponds to a ring-closing reaction from an open isomer in a flat adsorption configuration to a ring-closed isomer with its methyl groups in a cis configuration. The final product is thermodynamically stabilized by strong dispersion interactions with the surface. A linear dependence of the switching threshold with the tip-sample distance with a minimal threshold of 1.4 V is found, which we assign to a combination of an electric-field induced process and a tunneling-electron contribution. DFT calculations suggest a large activation barrier for a ring-closing reaction from the open flat configuration into the closed cis configuration. The interaction of magnetic molecules with superconductors is studied on manganese phthalocyanine (MnPc) adsorbed on Pb(111). We find triplets of Shiba states inside the superconducting gap. Different adsorption sites of MnPc provide a large variety of exchange coupling strengths, which lead to a collective energy shift of the Shiba triplets. We can assign the splitting of the Shiba states to be an effect of magnetic anisotropy in the system. A quantum phase transition from a ''Kondo screened'' to a &apos

Approaching the Shockley-Queisser limit: General assessment of the main limiting mechanisms in photovoltaic cells

International Nuclear Information System (INIS)

Vossier, Alexis; Gualdi, Federico; Dollet, Alain; Ares, Richard; Aimez, Vincent

2015-01-01

In principle, the upper efficiency limit of any solar cell technology can be determined using the detailed-balance limit formalism. However, “real” solar cells show efficiencies which are always below this theoretical value due to several limiting mechanisms. We study the ability of a solar cell architecture to approach its own theoretical limit, using a novel index introduced in this work, and the amplitude with which the different limiting mechanisms affect the cell efficiency is scrutinized as a function of the electronic gap and the illumination level to which the cell is submitted. The implications for future generations of solar cells aiming at an improved conversion of the solar spectrum are also addressed

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)

Intramolecular synergistic effect of glutamic acid, cysteine and glycine against copper corrosion in hydrochloric acid solution

International Nuclear Information System (INIS)

Zhang Daquan; Xie Bin; Gao Lixin; Cai Qirui; Joo, Hyung Goun; Lee, Kang Yong

2011-01-01

The corrosion protection of copper by glutamic acid, cysteine, glycine and their derivative (glutathione) in 0.5 M hydrochloric acid solution has been studied by the electrochemical impedance spectroscopy and cyclic voltammetry. The inhibition efficiency of the organic inhibitors on copper corrosion increases in the order: glutathione > cysteine > cysteine + glutamic acid + glycine > glutamic acid > glycine. Maximum inhibition efficiency for cysteine reaches about 92.9% at 15 mM concentration level. The glutathione can give 96.4% inhibition efficiency at a concentration of 10 mM. The molecular structure parameters were obtained by PM3 (Parametric Method 3) semi-empirical calculation. The intramolecular synergistic effect of glutamic acid, cysteine and glycine moieties in glutathione is attributed to the lower energy of the lowest unoccupied molecular orbital (E LUMO ) level and to the excess hetero-atom adsorption centers and the bigger coverage on the copper surface.

Developing Policy for Urban Autonomous Vehicles: Impact on Congestion

Directory of Open Access Journals (Sweden)

David Metz

2018-04-01

Full Text Available An important problem for surface transport is road traffic congestion, which is ubiquitous and difficult to mitigate. Accordingly, a question for policymakers is the possible impact on congestion of autonomous vehicles. It seems likely that the main impact of vehicle automation will not be seen until driverless vehicles are sufficiently safe for use amid general traffic on urban streets. Shared use driverless vehicles could reduce the cost of taxis and a wider range of public transport vehicles could be economic. Individually owned autonomous vehicles would have the ability to travel unoccupied and may need to be regulated where this might add to congestion. It is possible that autonomous vehicles could provide mobility services at lower cost and wider scope, such that private car use in urban areas could decline and congestion reduce. City authorities should be alert to these possibilities in developing transport policy.

Electronic structure of Ar{sup +} ion-sputtered thin-film MoS{sub 2}: A XPS and IPES study

Energy Technology Data Exchange (ETDEWEB)

Santoni, Antonino, E-mail: antonino.santoni@enea.it [Department FSN-TECFIS-MNF, ENEA, Frascati Research Center, via E. Fermi 45, 00044 Frascati (Italy); Rondino, Flaminia [Department FSN-TECFIS-MNF, ENEA, Frascati Research Center, via E. Fermi 45, 00044 Frascati (Italy); Malerba, Claudia [Department DTE-FSN-TEF, ENEA, Casaccia Research Center, via Anguillarese 301, 00123, Roma (Italy); DICAM, University of Trento, via Mesiano 77, 38123, Trento (Italy); Valentini, Matteo [Department DTE-FSN-TEF, ENEA, Casaccia Research Center, via Anguillarese 301, 00123, Roma (Italy); Department of Physics, University of Rome “Sapienza”, P.le Aldo Moro 5, 00156 Roma (Italy); Mittiga, Alberto [Department DTE-FSN-TEF, ENEA, Casaccia Research Center, via Anguillarese 301, 00123, Roma (Italy)

2017-01-15

Polycrystalline MoS{sub 2} grown by Mo sulphurization was exposed to increasing doses of Ar{sup +} ions at 250 eV starting from 2.2 × 10{sup 15} ions/cm{sup 2} to 3.92 × 10{sup 17} ions/cm{sup 2}. Electronic structure changes were monitored by X-Ray Photoelectron Spectroscopy (XPS) and Inverse Photolectron Spectroscopy (IPES). No change in the Fermi level position was observed with Ar{sup +} dosing. Ion bombardment resulted in a new visible feature at lower binding energy in the Mo3d core level, while the S2p lineshape showed little changes. The formation of a steady state from 2.49 × 10{sup 17} ions/cm{sup 2} has been detected. The investigation of the occupied and unoccupied states on the steady-state surface pointed to the simultaneous presence of metallic-like Mo with amorphous MoS{sub 2-x}.

Identification and Structural Characterization of I84C and I84A Mutations That Are Associated with High-Level Resistance to Human Immunodeficiency Virus Protease Inhibitors and Impair Viral Replication▿

Science.gov (United States)

Mo, Hongmei; Parkin, Neil; Stewart, Kent D.; Lu, Liangjun; Dekhtyar, Tatyana; Kempf, Dale J.; Molla, Akhteruzzaman

2007-01-01

Two novel human immunodeficiency virus protease mutations, I84C and I84A, were identified in patient isolates. The mutants with I84C displayed high-level resistance (median, at least 56-fold) to nelfinavir and saquinavir, but the majority remained susceptible to lopinavir. In contrast, isolates with the I84A mutation exhibited ≥33-fold median increased levels of resistance to nelfinavir, indinavir, amprenavir, ritonavir, lopinavir, saquinavir, and atazanavir. Isolates with the I84A or I84C mutation tended to be more resistant than the isolates with the I84V mutation. Modeling of the structure of the mutant proteases indicated that the I84V, I84C, and I84A mutations all create unoccupied volume in the active site, with I84A introducing the greatest change in the accessible surface area from that of the wild-type structure. PMID:17101675

Extremal surface barriers

International Nuclear Information System (INIS)

Engelhardt, Netta; Wall, Aron C.

2014-01-01

We present a generic condition for Lorentzian manifolds to have a barrier that limits the reach of boundary-anchored extremal surfaces of arbitrary dimension. We show that any surface with nonpositive extrinsic curvature is a barrier, in the sense that extremal surfaces cannot be continuously deformed past it. Furthermore, the outermost barrier surface has nonnegative extrinsic curvature. Under certain conditions, we show that the existence of trapped surfaces implies a barrier, and conversely. In the context of AdS/CFT, these barriers imply that it is impossible to reconstruct the entire bulk using extremal surfaces. We comment on the implications for the firewall controversy

Imaging near-surface heterogeneities by natural migration of surface waves

KAUST Repository

Liu, Zhaolun; AlTheyab, Abdullah; Hanafy, Sherif M.; Schuster, Gerard T.

2016-01-01

We demonstrate that near-surface heterogeneities can be imaged by natural migration of backscattered surface waves in common shot gathers. No velocity model is required because the data are migrated onto surface points with the virtual Green

Inspection of freeform surfaces considering uncertainties in measurement, localization and surface reconstruction

International Nuclear Information System (INIS)

Mehrad, Vahid; Xue, Deyi; Gu, Peihua

2013-01-01

Inspection of a manufactured freeform surface can be conducted by building its surface model and comparing this manufactured surface model with the ideal design surface model and its tolerance requirement. The manufactured freeform surface model is usually achieved by obtaining measurement points on the manufactured surface, transforming these measurement points from the measurement coordinate system to the design coordinate system through localization, and reconstructing the surface model using the localized measurement points. In this research, a method was developed to estimate the locations and their variances of any selected points on the reconstructed freeform surface considering different sources of uncertainties in measurement, localization and surface reconstruction processes. In this method, first locations and variances of the localized measurement points are calculated considering uncertainties of the measurement points and uncertainties introduced in the localization processes. Then locations and variances of points on the reconstructed freeform surface are obtained considering uncertainties of the localized measurement points and uncertainties introduced in the freeform surface reconstruction process. Two case studies were developed to demonstrate how these three different uncertainty sources influence the quality of the reconstructed freeform curve and freeform surface in inspection. (paper)

Variability of emissivity and surface temperature over a sparsely vegetated surface

International Nuclear Information System (INIS)

Humes, K.S.; Kustas, W.P.; Moran, M.S.; Nichols, W.D.; Weltz, M.A.

1994-01-01

Radiometric surface temperatures obtained from remote sensing measurements are a function of both the physical surface temperature and the effective emissivity of the surface within the band pass of the radiometric measurement. For sparsely vegetated areas, however, a sensor views significant fractions of both bare soil and various vegetation types. In this case the radiometric response of a sensor is a function of the emissivities and kinetic temperatures of various surface elements, the proportion of those surface elements within the field of view of the sensor, and the interaction of radiation emitted from the various surface components. In order to effectively utilize thermal remote sensing data to quantify energy balance components for a sparsely vegetated area, it is important to examine the typical magnitude and degree of variability of emissivity and surface temperature for such surfaces. Surface emissivity measurements and ground and low-altitude-aircraft-based surface temperature measurements (8-13 micrometer band pass) made in conjunction with the Monsoon '90 field experiment were used to evaluate the typical variability of those quantities during the summer rainy season in a semiarid watershed. The average value for thermal band emissivity of the exposed bare soil portions of the surface was found to be approximately 0.96; the average value measured for most of the varieties of desert shrubs present was approximately 0.99. Surface composite emissivity was estimated to be approximately 0.98 for both the grass-dominated and shrub-dominated portions of the watershed. The spatial variability of surface temperature was found to be highly dependent on the spatial scale of integration for the instantaneous field of view (IFOV) of the instrument, the spatial scale of the total area under evaluation, and the time of day

SURFACE PHOTOMETRY OF LOW SURFACE BRIGHTNESS GALAXIES

NARCIS (Netherlands)

DEBLOK, WJG; VANDERHULST, JM; BOTHUN, GD

1995-01-01

Low surface brightness (LSB) galaxies are galaxies dominated by an exponential disc whose central surface brightness is much fainter than the value of mu(B)(0) = 21.65 +/- 0.30 mag arcsec(-2) found by Freeman. In this paper we present broadband photometry of a sample of 21 late-type LSB galaxies.

Surface composition and surface properties of water hyacinth ...

African Journals Online (AJOL)

Surface composition and surface properties of water hyacinth ( Eichhornia ... (2/1, v/v) followed by ethanol, using Fourier Transform Infra-red (FT-IR) spectroscopy, ... polar organic solvents and non-polar n-alkane hydrocarbons is discussed.

Sliding surface searching method for slopes containing a potential weak structural surface

Directory of Open Access Journals (Sweden)

Aijun Yao

2014-06-01

Full Text Available Weak structural surface is one of the key factors controlling the stability of slopes. The stability of rock slopes is in general concerned with set of discontinuities. However, in soft rocks, failure can occur along surfaces approaching to a circular failure surface. To better understand the position of potential sliding surface, a new method called simplex-finite stochastic tracking method is proposed. This method basically divides sliding surface into two parts: one is described by smooth curve obtained by random searching, the other one is polyline formed by the weak structural surface. Single or multiple sliding surfaces can be considered, and consequently several types of combined sliding surfaces can be simulated. The paper will adopt the arc-polyline to simulate potential sliding surface and analyze the searching process of sliding surface. Accordingly, software for slope stability analysis using this method was developed and applied in real cases. The results show that, using simplex-finite stochastic tracking method, it is possible to locate the position of a potential sliding surface in the slope.

Smooth surfaces from bilinear patches: Discrete affine minimal surfaces

KAUST Repository

Käferböck, Florian

2013-06-01

Motivated by applications in freeform architecture, we study surfaces which are composed of smoothly joined bilinear patches. These surfaces turn out to be discrete versions of negatively curved affine minimal surfaces and share many properties with their classical smooth counterparts. We present computational design approaches and study special cases which should be interesting for the architectural application. 2013 Elsevier B.V.

Imaging near-surface heterogeneities by natural migration of backscattered surface waves

KAUST Repository

AlTheyab, Abdullah

2016-02-01

We present a migration method that does not require a velocity model to migrate backscattered surface waves to their projected locations on the surface. This migration method, denoted as natural migration, uses recorded Green\\'s functions along the surface instead of simulated Green\\'s functions. The key assumptions are that the scattering bodies are within the depth interrogated by the surface waves, and the Green\\'s functions are recorded with dense receiver sampling along the free surface. This natural migration takes into account all orders of multiples, mode conversions and non-linear effects of surface waves in the data. The natural imaging formulae are derived for both active source and ambient-noise data, and computer simulations show that natural migration can effectively image near-surface heterogeneities with typical ambient-noise sources and geophone distributions.

Surface adhesion and confinement variation of Staphylococcus aurius on SAM surfaces

Science.gov (United States)

Amroski, Alicia; Olsen, Morgan; Calabrese, Joseph; Senevirathne, Reshani; Senevirathne, Indrajith

2012-02-01

Controlled surface adhesion of non - pathogenic gram positive strain, Staphylococcus aureus is interesting as a model system due to possible development of respective biosensors for prevention and detection of the pathogenic strain methicillin resistant Staphylococcus aureus (MRSA) and further as a study for bio-machine interfacing. Self Assembled Monolayers (SAM) with engineered surfaces of linear thiols on Au(111) were used as the substrate. Sub cultured S. aureus were used for the analysis. The SAM layered surfaces were dipped in 2 -- 4 Log/ml S. aureus solution. Subsequent surface adhesion at different bacterial dilutions on surfaces will be discussed, and correlated with quantitative and qualitative adhesion properties of bacteria on the engineered SAM surfaces. The bacteria adhered SAM surfaces were investigated using intermittent contact, noncontact, lateral force and contact modes of Atomic Force Microscopy (AFM).

Field experiments on airborne moisture transport

NARCIS (Netherlands)

Oldengarm, J.; Gids, W.F. de

1990-01-01

Within the framework of the Dutch participation in the IEA Annex XIV “Condensation” field experiments have been carried out to study airbome moisture transport in realistic circumstances. The experiments were done in an unoccupied 3-story dwelling in Leidschendam in the Netherlands. Some of the

76 FR 53223 - Endangered and Threatened Wildlife and Plants; Designation of Critical Habitat for Astragalus...

Science.gov (United States)

2011-08-25

..., and quality of the unoccupied fluvial (water) sand transport systems in the Coachella Valley and...) The validity of our approach for determining the extent of the fluvial sand transport system, and differentiating between fluvial sand transport and fluvial sand source areas. We identified fluvial sand source...

78 FR 53058 - Endangered and Threatened Wildlife and Plants; Revisions to the Regulations for Impact Analyses...

Science.gov (United States)

2013-08-28

... conserve species is designation of critical habitat. Critical habitat represents the habitat essential for...'s ``presence'' may be limited to a seed bank), or protection of unoccupied habitat is essential for... consideration of economics, above that of national security and other relevant impacts. The Services do not...

Surface-enhanced chiroptical spectroscopy with superchiral surface waves.

Science.gov (United States)

Pellegrini, Giovanni; Finazzi, Marco; Celebrano, Michele; Duò, Lamberto; Biagioni, Paolo

2018-07-01

We study the chiroptical properties of one-dimensional photonic crystals supporting superchiral surface waves by introducing a simple formalism based on the Fresnel reflection matrix. We show that the proposed framework provides useful insights on the behavior of all the relevant chiroptical quantities, allowing for a deeper understanding of surface-enhanced chiral sensing platforms based on one-dimensional photonic crystals. Finally, we analyze and discuss the limitations of such platforms as the surface concentration of the target chiral analytes is gradually increased. © 2018 Wiley Periodicals, Inc.

Bacteria-surface interactions.

Science.gov (United States)

Tuson, Hannah H; Weibel, Douglas B

2013-05-14

The interaction of bacteria with surfaces has important implications in a range of areas, including bioenergy, biofouling, biofilm formation, and the infection of plants and animals. Many of the interactions of bacteria with surfaces produce changes in the expression of genes that influence cell morphology and behavior, including genes essential for motility and surface attachment. Despite the attention that these phenotypes have garnered, the bacterial systems used for sensing and responding to surfaces are still not well understood. An understanding of these mechanisms will guide the development of new classes of materials that inhibit and promote cell growth, and complement studies of the physiology of bacteria in contact with surfaces. Recent studies from a range of fields in science and engineering are poised to guide future investigations in this area. This review summarizes recent studies on bacteria-surface interactions, discusses mechanisms of surface sensing and consequences of cell attachment, provides an overview of surfaces that have been used in bacterial studies, and highlights unanswered questions in this field.

A corrugated perfect magnetic conductor surface supporting spoof surface magnon polaritons.

Science.gov (United States)

Liu, Liang-liang; Li, Zhuo; Gu, Chang-qing; Ning, Ping-ping; Xu, Bing-zheng; Niu, Zhen-yi; Zhao, Yong-jiu

2014-05-05

In this paper, we demonstrate that spoof surface magnon polaritons (SSMPs) can propagate along a corrugated perfect magnetic conductor (PMC) surface. From duality theorem, the existence of surface electromagnetic modes on corrugated PMC surfaces are manifest to be transverse electric (TE) mode compared with the transverse magnetic (TM) mode of spoof surface plasmon plaritons (SSPPs) excited on corrugated perfect electric conductor surfaces. Theoretical deduction through modal expansion method and simulation results clearly verify that SSMPs share the same dispersion relationship with the SSPPs. It is worth noting that this metamaterial will have more similar properties and potential applications as the SSPPs in large number of areas.

Molecular design of new hydrazone dyes for dye-sensitized solar cells: Synthesis, characterization and DFT study

KAUST Repository

Al-Sehemi, Abdullah G.

2012-07-01

Three new sensitizers 2-{4-[2-(4-Nitrobenzylidene)hydrazino)]phenyl} ethylene-1,1,2-tricarbonitrile (NBHPET), 2-{4-[2-p-Chlorobenzylidenehydrazino] phenyl}- ethylene-1,1,2-tri carbonitrile (CBHPET) and 2-{4-[2-p- Bromobenzylidenehydrazino] phenyl}ethylene-1,1,2-tricarbonitrile (BBHPET) have been synthesized. The dyes showed pronounced solvatochromic effects as the polarity of the solvents increased. The structures have been optimized at B3LYP/6-31G(d) level of theory. The torsion in E-isomer is smaller than Z-isomer and azo isomers. The highest occupied molecular orbitals are delocalized on whole molecule while lowest unoccupied molecular orbitals are distributed on the tricarbonitrile. The lowest unoccupied molecular orbital energies are above the conduction band of titanium dioxide, highest occupied molecular orbitals of the dyes are below the redox couple of new synthesized dyes and small energy gap revealed these dyes would be better sensitizers for dye-sensitized solar cells. © 2012 Elsevier B.V. All rights reserved.

On the effect of nuclear bridge modes on donor-acceptor electronic coupling in donor-bridge-acceptor molecules

International Nuclear Information System (INIS)

Davis, Daly; Toroker, Maytal Caspary; Speiser, Shammai; Peskin, Uri

2009-01-01

We report a theoretical study of intra-molecular electronic coupling in a symmetric DBA (donor-bridge-acceptor) complex, in which a donor electronic site is coupled to an acceptor site by way of intervening orbitals of a molecular bridge unit. In the off-resonant (deep tunneling) regime of electronic transport, the lowest unoccupied molecular orbitals (MO's) of the DBA system are split into distinguishable donor/acceptor and bridge orbitals. The effect of geometrical changes at the bridge on the donor/acceptor electronic energy manifold is studied for local stretching and bending modes. It is demonstrated that the energy splitting in the manifold of donor/acceptor unoccupied MOs changes in response to such changes, as assumed in simple McConnell-type models. Limitations of the simple models are revealed where the electronic charging of the bridge orbitals correlates with increasing donor/acceptor orbital energy splitting only for stretching but not for bending bridge modes.

Inverse photoemission of uranium oxides

International Nuclear Information System (INIS)

Roussel, P.; Morrall, P.; Tull, S.J.

2009-01-01

Understanding the itinerant-localised bonding role of the 5f electrons in the light actinides will afford an insight into their unusual physical and chemical properties. In recent years, the combination of core and valance band electron spectroscopies with theoretic modelling have already made significant progress in this area. However, information of the unoccupied density of states is still scarce. When compared to the forward photoemission techniques, measurements of the unoccupied states suffer from significantly less sensitivity and lower resolution. In this paper, we report on our experimental apparatus, which is designed to measure the inverse photoemission spectra of the light actinides. Inverse photoemission spectra of UO 2 and UO 2.2 along with the corresponding core and valance electron spectra are presented in this paper. UO 2 has been reported previously, although through its inclusion here it allows us to compare and contrast results from our experimental apparatus to the previous Bremsstrahlung Isochromat Spectroscopy and Inverse Photoemission Spectroscopy investigations

Surface effect theory in binary alloys: surfaces with cut-off

International Nuclear Information System (INIS)

Kumar, V.; Silva, C.E.T.G. da; Moran-Lopez, J.L.

1981-01-01

A surface effect theory in binary alloys which ore ordered with surfaces with cut-off is presented. This theory is based in a model of pair interaction between first neighbours and includes long and short range effects. The (120) surface with sup(-) (110) monoatomic cut-off and terrace in the (110) planes of an alloy with body centered cubic structure is presented as example. Results for the concentrations in all the different surface sites are given. (L.C.) [pt

Surface correlations of hydrodynamic drag for transitionally rough engineering surfaces

Science.gov (United States)

Thakkar, Manan; Busse, Angela; Sandham, Neil

2017-02-01

Rough surfaces are usually characterised by a single equivalent sand-grain roughness height scale that typically needs to be determined from laboratory experiments. Recently, this method has been complemented by a direct numerical simulation approach, whereby representative surfaces can be scanned and the roughness effects computed over a range of Reynolds number. This development raises the prospect over the coming years of having enough data for different types of rough surfaces to be able to relate surface characteristics to roughness effects, such as the roughness function that quantifies the downward displacement of the logarithmic law of the wall. In the present contribution, we use simulation data for 17 irregular surfaces at the same friction Reynolds number, for which they are in the transitionally rough regime. All surfaces are scaled to the same physical roughness height. Mean streamwise velocity profiles show a wide range of roughness function values, while the velocity defect profiles show a good collapse. Profile peaks of the turbulent kinetic energy also vary depending on the surface. We then consider which surface properties are important and how new properties can be incorporated into an empirical model, the accuracy of which can then be tested. Optimised models with several roughness parameters are systematically developed for the roughness function and profile peak turbulent kinetic energy. In determining the roughness function, besides the known parameters of solidity (or frontal area ratio) and skewness, it is shown that the streamwise correlation length and the root-mean-square roughness height are also significant. The peak turbulent kinetic energy is determined by the skewness and root-mean-square roughness height, along with the mean forward-facing surface angle and spanwise effective slope. The results suggest feasibility of relating rough-wall flow properties (throughout the range from hydrodynamically smooth to fully rough) to surface

Impact of discards of beam trawl fishing on the nematode community from the Tagus estuary (Portugal)

Energy Technology Data Exchange (ETDEWEB)

Franco, M.A. [Marine Biology Section, Biology Department, Ghent University, Krijgslaan 281 (S8), 9000 Gent (Belgium); Oceanography Institute, Faculty of Sciences, University of Lisbon, Campo Grande, 1749-016 Lisboa (Portugal); Steyaert, M. [Marine Biology Section, Biology Department, Ghent University, Krijgslaan 281 (S8), 9000 Gent (Belgium); Cabral, H.N. [Oceanography Institute, Faculty of Sciences, University of Lisbon, Campo Grande, 1749-016 Lisboa (Portugal); Tenreiro, R.; Chambel, L. [Instituto de Ciencia Aplicada e Tecnologia, Faculty of Sciences, University of Lisbon, Campo Grande, 1749-016 Lisboa (Portugal); Vincx, M. [Marine Biology Section, Biology Department, Ghent University, Krijgslaan 281 (S8), 9000 Gent (Belgium); Costa, M.J. [Oceanography Institute, Faculty of Sciences, University of Lisbon, Campo Grande, 1749-016 Lisboa (Portugal); Vanaverbeke, J. [Marine Biology Section, Biology Department, Ghent University, Krijgslaan 281 (S8), 9000 Gent (Belgium)], E-mail: jan.vanaverbeke@ugent.be

2008-10-15

The impact of dead discards, originating from beam trawl fishing on the nematode community from the Tagus estuary was investigated in terms of vertical distribution of the dominant nematode groups. Sediment cores were collected from a mud-flat from the Tagus estuary. Crangoncrangon (Linnaeus, 1758) carcasses were added to the surface of the cores, simulating the settling of dead discards on the sediment. The vertical distribution of the dominant nematode groups was determined up to 4 cm deep at four different moments in time post deposition (0, 2, 4 and 6 h) and compared to control cores. The C.crangon addition to the sediment led to the formation of black spots and therefore oxygen depleted areas at the sediment surface. The Chromadora/Ptycholaimellus group, normally dominant at the surface layer, migrated downwards due to their high sensibility to toxic conditions. Sabatieria presented the opposite trend and became the dominant group at the surface layer. Since Sabatieria is tolerant to oxygen stressed conditions and high sulphide concentrations, we suggest that it migrated opportunistically towards an unoccupied niche. Daptonema, Metachromadora and Terschellingia did not show any vertical migration, reflecting their tolerance to anoxic and high sulphidic conditions. Our study showed that an accumulation of dead discards at the sediment surface might therefore alter the nematode community vertical distribution. This effect is apparently closely related to toxic conditions in the sediment, induced by the deposition of C.crangon at the sediment surface. These alterations might be temporal and reflect an adaptation of the nematode community to dynamic intertidal environments.

Impact of discards of beam trawl fishing on the nematode community from the Tagus estuary (Portugal)

International Nuclear Information System (INIS)

Franco, M.A.; Steyaert, M.; Cabral, H.N.; Tenreiro, R.; Chambel, L.; Vincx, M.; Costa, M.J.; Vanaverbeke, J.

2008-01-01

The impact of dead discards, originating from beam trawl fishing on the nematode community from the Tagus estuary was investigated in terms of vertical distribution of the dominant nematode groups. Sediment cores were collected from a mud-flat from the Tagus estuary. Crangoncrangon (Linnaeus, 1758) carcasses were added to the surface of the cores, simulating the settling of dead discards on the sediment. The vertical distribution of the dominant nematode groups was determined up to 4 cm deep at four different moments in time post deposition (0, 2, 4 and 6 h) and compared to control cores. The C.crangon addition to the sediment led to the formation of black spots and therefore oxygen depleted areas at the sediment surface. The Chromadora/Ptycholaimellus group, normally dominant at the surface layer, migrated downwards due to their high sensibility to toxic conditions. Sabatieria presented the opposite trend and became the dominant group at the surface layer. Since Sabatieria is tolerant to oxygen stressed conditions and high sulphide concentrations, we suggest that it migrated opportunistically towards an unoccupied niche. Daptonema, Metachromadora and Terschellingia did not show any vertical migration, reflecting their tolerance to anoxic and high sulphidic conditions. Our study showed that an accumulation of dead discards at the sediment surface might therefore alter the nematode community vertical distribution. This effect is apparently closely related to toxic conditions in the sediment, induced by the deposition of C.crangon at the sediment surface. These alterations might be temporal and reflect an adaptation of the nematode community to dynamic intertidal environments

Surface Habitat Systems

Science.gov (United States)

Kennedy, Kriss J.

2009-01-01

The Surface Habitat Systems (SHS) Focused Investment Group (FIG) is part of the National Aeronautics and Space Administration (NASA) Johnson Space Center (JSC) effort to provide a focused direction and funding to the various projects that are working on human surface habitat designs and technologies for the planetary exploration missions. The overall SHS-FIG effort focuses on directing and guiding those projects that: 1) develop and demonstrate new surface habitat system concepts, innovations, and technologies to support human exploration missions, 2) improve environmental systems that interact with human habitats, 3) handle and emplace human surface habitats, and 4) focus on supporting humans living and working in habitats on planetary surfaces. The activity areas of the SHS FIG described herein are focused on the surface habitat project near-term objectives as described in this document. The SHS-FIG effort focuses on mitigating surface habitat risks (as identified by the Lunar Surface Systems Project Office (LSSPO) Surface Habitat Element Team; and concentrates on developing surface habitat technologies as identified in the FY08 gap analysis. The surface habitat gap assessment will be updated annually as the surface architecture and surface habitat definition continues to mature. These technologies are mapped to the SHS-FIG Strategic Development Roadmap. The Roadmap will bring to light the areas where additional innovative efforts are needed to support the development of habitat concepts and designs and the development of new technologies to support of the LSSPO Habitation Element development plan. Three specific areas of development that address Lunar Architecture Team (LAT)-2 and Constellation Architecture Team (CxAT) Lunar habitat design issues or risks will be focused on by the SHS-FIG. The SHS-FIG will establish four areas of development that will help the projects prepare in their planning for surface habitat systems development. Those development areas are

Mechanics of curved surfaces, with application to surface-parallel cracks

Science.gov (United States)

Martel, Stephen J.

2011-10-01

The surfaces of many bodies are weakened by shallow enigmatic cracks that parallel the surface. A re-formulation of the static equilibrium equations in a curvilinear reference frame shows that a tension perpendicular to a traction-free surface can arise at shallow depths even under the influence of gravity. This condition occurs if σ11k1 + σ22k2 > ρg cosβ, where k1 and k2 are the principal curvatures (negative if convex) at the surface, σ11 and σ22 are tensile (positive) or compressive (negative) stresses parallel to the respective principal curvature arcs, ρ is material density, g is gravitational acceleration, and β is the surface slope. The curvature terms do not appear in equilibrium equations in a Cartesian reference frame. Compression parallel to a convex surface thus can cause subsurface cracks to open. A quantitative test of the relationship above accounts for where sheeting joints (prominent shallow surface-parallel fractures in rock) are abundant and for where they are scarce or absent in the varied topography of Yosemite National Park, resolving key aspects of a classic problem in geology: the formation of sheeting joints. Moreover, since the equilibrium equations are independent of rheology, the relationship above can be applied to delamination or spalling caused by surface-parallel cracks in many materials.

A DFT study of Ru, Rh, Pd, Os, Ir, and Pt clusters as catalysts for methane dissociation in a direct methane fuel cell (DMHFC)

Energy Technology Data Exchange (ETDEWEB)

Psofogiannakisa, G. [Ottawa Univ., Ottawa, ON (Canada). Dept. of Chemical Engineering; Ottawa, Univ., Ottawa, ON (Canada). Centre for Catalysis Research and Innovation; St-Amant, A. [Ottawa Univ., Ottawa, ON (Canada). Dept. of Chemistry; Ternan, M. [Ottawa Univ., Ottawa, ON (Canada). Centre for Catalysis Research and Innovation; EnPross Inc., Ottawa, ON (Canada)

2008-07-01

The rate limiting step in a direct methane hydrocarbon fuel cell (DMHFC) is the dissociative chemisorption of methane. Quantum mechanical computations were used to examine the terrace, kink, and step sites on 6 different clusters of group 8 transition metals, notably Ru, Rh, Pd, Os, Ir, and Pt. The computations involved the anodic reaction of a DMHFC with a polymer electrolyte that operates at atmospheric pressure and temperatures higher than 120 degrees C. The interaction between molecular fragments and a surface (Pt) were described and density functional theory (DFT) calculations were performed using Guassian software. The geometries of 5 different platinum clusters were examined along with their electronic energy barriers. The biggest contribution to the stabilization energy came from the overlap between the sigma bond in methane and unoccupied sd hybrid orbitals in the Pt bonding atom. The study showed that when relaxation was allowed, the displacement of the bonding metal atom was 0.36 to 0.52 A. The electronic energy barrier often increased as d-orbital occupancy increased. For the kink surface sites, the energy barriers were considerably smaller for the 5d transition metals than for the 4d transition metals. 5 refs., 1 tab.

Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron-Hole Recombination: Time-Domain Ab Initio Analysis.

Science.gov (United States)

Liu, Lihong; Fang, Wei-Hai; Long, Run; Prezhdo, Oleg V

2018-03-01

Nonradiative electron-hole recombination plays a key role in determining photon conversion efficiencies in solar cells. Experiments demonstrate significant reduction in the recombination rate upon passivation of methylammonium lead iodide perovskite with Lewis base molecules. Using nonadiabatic molecular dynamics combined with time-domain density functional theory, we find that the nonradiative charge recombination is decelerated by an order of magnitude upon adsorption of the molecules. Thiophene acts by the traditional passivation mechanism, forcing electron density away from the surface. In contrast, pyridine localizes the electron at the surface while leaving it energetically near the conduction band edge. This is because pyridine creates a stronger coordinative bond with a lead atom of the perovskite and has a lower energy unoccupied orbital compared with thiophene due to the more electronegative nitrogen atom relative to thiophene's sulfur. Both molecules reduce two-fold the nonadiabatic coupling and electronic coherence time. A broad range of vibrational modes couple to the electronic subsystem, arising from inorganic and organic components. The simulations reveal the atomistic mechanisms underlying the enhancement of the excited-state lifetime achieved by the perovskite passivation, rationalize the experimental results, and advance our understanding of charge-phonon dynamics in perovskite solar cells.

Material and orientation dependent activity for heterogeneously catalyzed carbon-bromine bond homolysis

Energy Technology Data Exchange (ETDEWEB)

Walch, Hermann; Gutzler, Rico; Sirtl, Thomas; Eder, Georg; Lackinger, Markus [LMU Munich, Section Crystallography (Germany)

2010-07-01

Adsorption of the organic molecule 1,3,5-tris(4-bromophenyl)benzene on different metallic substrates, namely Cu(111), Ag(111) and Ag(110) has been studied by variable temperature Scanning Tunneling Microscopy (STM). Depending on substrate temperature, material and orientation, we observe a surface-catalyzed dehalogenation reaction. Deposition onto the catalytically active substrates Cu(111) and Ag(110) held at room temperature leads to cleavage of the carbon-bromine bonds and subsequent formation of protopolymers, i.e radical metal coordination complexes. However upon deposition on Ag(111) no such reaction has been observed. Instead, various self-assembled ordered structures based on intact molecules could be identified. Also sublimation onto either substrate held at 80 K did not result in any dehalogenation, thereby exemplifying that the dehalogenation reaction is thermally activated. We explain the differences in catalytic activity by charge transfer into unoccupied molecular orbitals and subsequent destabilization of the C-Br bond, whereby enhanced molecule-substrate interaction leads to an increasing magnitude of charge transfer. The interaction strength follows the general reactivity order Cu>Ag>Au for (111) faces and is generally enhanced on higher corrugated surfaces as the (110) facet in case of fcc substrates.

Size-tunable silver nanoparticles synthesized by using aminopolycarboxylic acids at ambient-temperature

International Nuclear Information System (INIS)

Malkar, Vishwabharati V.; Chadha, R.; Biswas, N.; Mukherjee, T.; Kapoor, S.

2009-01-01

Full text: Stable aqueous sols of silver nanoparticles are prepared by using various aminopolycarboxylic acids as stabilizing agents at ambient temperature. The precursor silver perchlorate is reduced using γ radiations. Interestingly, it was observed that size of silver nanoparticles obtained could be tuned using various aminopolycarboxylic acids of varying carboxylic acid groups The silver sols synthesized by this method were stable for months and particles obtained were monodisperse in almost all cases. Particle formation was observed at equimolar concentration of silver and aminopolycarboxylic acids. The stabilization of particles even in the absence of any polymer indicates that the adsorption of aminopolycarboxylic acids on silver particle is a spontaneous process. The adsorbed aminopolycarboxylic acids can saturate the residual valence force of the silver atom on the particle surface by coordinating with unoccupied orbital. Adsorption of aminopolycarboxylic acids does not lead to any change in surface plasmon band of silver nanoparticles; this indicates that anions in the double layer on the colloidal particle have different chemical properties from the free anions. Synthesized silver nanoparticles were characterized by UV-visible spectrophotometer, X-ray Diffraction, Dynamic Light Scattering and Transmission Electron Microscope

A Smart Superwetting Surface with Responsivity in Both Surface Chemistry and Microstructure.

Science.gov (United States)

Zhang, Dongjie; Cheng, Zhongjun; Kang, Hongjun; Yu, Jianxin; Liu, Yuyan; Jiang, Lei

2018-03-26

Recently, smart surfaces with switchable wettability have aroused much attention. However, only single surface chemistry or the microstructure can be changed on these surfaces, which significantly limits their wetting performances, controllability, and applications. A new surface with both tunable surface microstructure and chemistry was prepared by grafting poly(N-isopropylacrylamide) onto the pillar-structured shape memory polymer on which multiple wetting states from superhydrophilicity to superhydrophobicity can be reversibly and precisely controlled by synergistically regulating the surface microstructure and chemistry. Meanwhile, based on the excellent controllability, we also showed the application of the surface as a rewritable platform, and various gradient wettings can be obtained. This work presents for the first time a surface with controllability in both surface chemistry and microstructure, which starts some new ideas for the design of novel superwetting materials. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Correlation of Etch Pits and Dislocations in As-grown and Thermal Cycle-Annealed HgCdTe(211) Films

Science.gov (United States)

Vaghayenegar, M.; Jacobs, R. N.; Benson, J. D.; Stoltz, A. J.; Almeida, L. A.; Smith, David J.

2017-08-01

This paper reports observations of the different types of etch pits and dislocations present in thick HgCdTe (211) layers grown by molecular beam epitaxy on CdTe/Si (211) composite substrates. Dislocation analysis for as-grown and thermal cycle-annealed samples has been carried out using bright-field transmission electron microscopy. Triangular pits present in as-grown material are associated with a mixture of Frank partials and perfect dislocations, while pits with fish-eye shapes have perfect dislocations with 1/2[0\\bar{1}1] Burgers vector. The dislocations beneath skew pits are more complex as they have two different crystallographic directions, and are associated with a mixture of Shockley partials and perfect dislocations. Dislocation analysis of samples after thermal cycle annealing (TCA) shows that the majority of dislocations under the etch pits are short segments of perfect dislocations with 1/2[0\\bar{1}1] Burgers vector while the remainder are Shockley partials. The absence of fish-eye shape pits in TCA samples suggests that they are associated with mobile dislocations that have reacted during annealing, causing the overall etch pit density to be reduced. Very large pits with a density ˜2×103 cm-2 are observed in as-grown and TCA samples. These defects thread from within the CdTe buffer layer into the upper regions of the HgCdTe layers. Their depth in as-grown material is so large that it is not possible to locate and identify the underlying defects.

A Surface Temperature Initiated Closure (STIC) for surface energy balance fluxes

DEFF Research Database (Denmark)

Mallick, Kaniska; Jarvis, Andrew J.; Boegh, Eva

2014-01-01

The use of Penman–Monteith (PM) equation in thermal remote sensing based surface energy balance modeling is not prevalent due to the unavailability of any direct method to integrate thermal data into the PM equation and due to the lack of physical models expressing the surface (or stomatal......) and boundary layer conductances (gS and gB) as a function of surface temperature. Here we demonstrate a new method that physically integrates the radiometric surface temperature (TS) into the PM equation for estimating the terrestrial surface energy balance fluxes (sensible heat, H and latent heat, λ......E). The method combines satellite TS data with standard energy balance closure models in order to derive a hybrid closure that does not require the specification of surface to atmosphere conductance terms. We call this the Surface Temperature Initiated Closure (STIC), which is formed by the simultaneous solution...

'The surface management system' (SuMS) database: a surface-based database to aid cortical surface reconstruction, visualization and analysis

Science.gov (United States)

Dickson, J.; Drury, H.; Van Essen, D. C.

2001-01-01

Surface reconstructions of the cerebral cortex are increasingly widely used in the analysis and visualization of cortical structure, function and connectivity. From a neuroinformatics perspective, dealing with surface-related data poses a number of challenges. These include the multiplicity of configurations in which surfaces are routinely viewed (e.g. inflated maps, spheres and flat maps), plus the diversity of experimental data that can be represented on any given surface. To address these challenges, we have developed a surface management system (SuMS) that allows automated storage and retrieval of complex surface-related datasets. SuMS provides a systematic framework for the classification, storage and retrieval of many types of surface-related data and associated volume data. Within this classification framework, it serves as a version-control system capable of handling large numbers of surface and volume datasets. With built-in database management system support, SuMS provides rapid search and retrieval capabilities across all the datasets, while also incorporating multiple security levels to regulate access. SuMS is implemented in Java and can be accessed via a Web interface (WebSuMS) or using downloaded client software. Thus, SuMS is well positioned to act as a multiplatform, multi-user 'surface request broker' for the neuroscience community.

Imaging near-surface heterogeneities by natural migration of surface waves

KAUST Repository

Liu, Zhaolun

2016-09-06

We demonstrate that near-surface heterogeneities can be imaged by natural migration of backscattered surface waves in common shot gathers. No velocity model is required because the data are migrated onto surface points with the virtual Green\\'s functions computed from the shot gathers. Migrating shot gathers recorded by 2D and 3D land surveys validates the effectiveness of detecting nearsurface heterogeneities by natural migration. The implication is that more accurate hazard maps can be created by migrating surface waves in land surveys.

Surface free energy of polypropylene and polycarbonate solidifying at different solid surfaces

International Nuclear Information System (INIS)

Chibowski, Emil; Terpilowski, Konrad

2009-01-01

Advancing and receding contact angles of water, formamide, glycerol and diiodomethane were measured on polypropylene (PP) and polycarbonate (PC) sample surfaces which solidified at Teflon, glass or stainless steel as matrix surfaces. Then from the contact angle hystereses (CAH) the apparent free energies γ s tot of the surfaces were evaluated. The original PP surface is practically nonpolar, possessing small electron donor interaction (γ s - =1.91mJ/m 2 ), as determined from the advancing contact angles of these liquids. It may result from impurities of the polymerization process. However, it increases up to 8-10 mJ/m 2 for PP surfaces contacted with the solids. The PC surfaces both original and modified show practically the same γ s - =6.56.7mJ/m 2 . No electron acceptor interaction is found on the surfaces. The γ s tot of modified PP and PC surfaces depend on the kind of probe liquid and contacted solid surface. The modified PP γ s tot values determined from CAH of polar liquids are greater than that of original surface and they increase in the sequence: Teflon, glass, stainless steel surface, at which they solidified. No clear dependence is observed between γ s tot and dielectric constant or dipole moment of the polar probe liquids. The changes in γ s tot of the polymer surfaces are due to the polymer nature and changes in its surface structure caused by the structure and force field of the contacting solid. It has been confirmed by AFM images.

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

International Nuclear Information System (INIS)

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

2004-01-01

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

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

Science.gov (United States)

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

2004-06-01

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

Metal–insulator transition in the high pressure cubic CaF2-type ...

Indian Academy of Sciences (India)

2018-03-22

Mar 22, 2018 ... (FM) is quenched at 65 GPa. However, they have not ... transition from m-CrO2 to c-CrO2 was detected at 88.8 GPa. They demonstrated that .... below the Fermi level (EF), while the unoccupied t2g bands are pushed above EF ...

Hidden Markov model for improved ultrasound-based presence detection

NARCIS (Netherlands)

Jaramillo Garcia, P.A.; Linnartz, J.P.M.G.

2015-01-01

Adaptive lighting systems typically use a presence detector to save energy by switching off lights in unoccupied rooms. However, it is highly annoying when lights are erroneously turned off while a user is present (false negative, FN). This paper focuses on the estimation of presence, using a Hidden

Solid surface vs. liquid surface: nanoarchitectonics, molecular machines, and DNA origami.

Science.gov (United States)

Ariga, Katsuhiko; Mori, Taizo; Nakanishi, Waka; Hill, Jonathan P

2017-09-13

The investigation of molecules and materials at interfaces is critical for the accumulation of new scientific insights and technological advances in the chemical and physical sciences. Immobilization on solid surfaces permits the investigation of different properties of functional molecules or materials with high sensitivity and high spatial resolution. Liquid surfaces also present important media for physicochemical innovation and insight based on their great flexibility and dynamicity, rapid diffusion of molecular components for mixing and rearrangements, as well as drastic spatial variation in the prevailing dielectric environment. Therefore, a comparative discussion of the relative merits of the properties of materials when positioned at solid or liquid surfaces would be informative regarding present-to-future developments of surface-based technologies. In this perspective article, recent research examples of nanoarchitectonics, molecular machines, DNA nanotechnology, and DNA origami are compared with respect to the type of surface used, i.e. solid surfaces vs. liquid surfaces, for future perspectives of interfacial physics and chemistry.

The influence of the surface atomic structure on surface diffusion

International Nuclear Information System (INIS)

Ghaleb, Dominique

1984-03-01

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

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

Surface for dummies

CERN Document Server

Rathbone, Andy

2014-01-01

Make Microsoft's Surface work-and play-just the way you want it to Microsoft's Surface tablet has the features and personality you're looking for, with a robust environment for business computing that doesn't skimp on fun. Surface for Dummies, 2nd Edition explains how Windows 8.1 Pro and Windows RT differ, and helps you decide which Surface model is best for you. Step by step, this book walks you through both the hardware and software features of the Surface, including the touch cover and type cover, Windows RT and Windows 8.1 Pro operating systems, and the coveted Office Home & Student 2013 s

Surface channeling

International Nuclear Information System (INIS)

Sizmann, R.; Varelas, C.

1976-01-01

There is experimental evidence that swift light ions incident at small angles towards single crystalline surfaces can lose an appreciable fraction of their kinetic energy during reflection. It is shown that these projectiles penetrate into the bulk surface region of the crystal. They can travel as channeled particles along long paths through the solid (surface channeling). The angular distribution and the depth history of the re-emerged projectiles are investigated by computer simulations. A considerable fraction of the penetrating projectiles re-emerges from the crystal with constant transverse energy if the angle of incidence is smaller than the critical angle for axial channeling. Analytical formulae are derived based on a diffusion model for surface channeling. A comparison with experimental data exhibits the relevance of the analytical solutions. (Auth.)

Estimating the Hospital Burden of Norovirus-Associated Gastroenteritis in England and its Opportunity Costs for Non-Admitted Patients.

Science.gov (United States)

Sandmann, Frank G; Shallcross, Laura; Adams, Natalie; Allen, David J; Coen, Pietro G; Jeanes, Annette; Kozlakidis, Zisis; Larkin, Lesley; Wurie, Fatima; Robotham, Julie V; Jit, Mark; Deeny, Sarah R

2018-02-26

Norovirus places a substantial burden on healthcare systems, arising from infected patients, disease outbreaks, beds kept unoccupied for infection control, and staff absences due to infection. In settings with high rates of bed occupancy, opportunity costs arise from patients who cannot be admitted due to beds being unavailable. With several treatments and vaccines against norovirus in development, quantifying the expected economic burden is timely. The number of inpatients with norovirus-associated gastroenteritis in England were modelled using infectious and non-infectious gastrointestinal Hospital Episode Statistics codes and laboratory reports of gastrointestinal pathogens collected at Public Health England. The excess length of stay from norovirus was estimated with a multi-state model and local outbreak data. Unoccupied bed-days and staff absences were estimated from national outbreak surveillance. The burden was valued conventionally using accounting expenditures and wages, which we contrasted to the opportunity costs from forgone patients using a novel methodology. Between July 2013 and June 2016, 17.7% (95%-confidence interval: 15.6%‒21.6%) of primary and 23.8% (20.6%‒29.9%) of secondary gastrointestinal diagnoses were norovirus-attributable. Annually, the estimated median 290,000 (interquartile range: 282,000‒297,000) occupied and unoccupied bed-days used for norovirus displaced 57,800 patients. Conventional costs for the National Health Service reached £107.6 million; the economic burden approximated to £297.7 million and a loss of 6,300 quality-adjusted life years annually. In England, norovirus is now the second-largest contributor of the gastrointestinal hospital burden. With the projected impact being greater than previously estimated, improved capture of relevant opportunity costs seems imperative for diseases like norovirus.

Why LiFePO4 is a safe battery electrode: Coulomb repulsion induced electron-state reshuffling upon lithiation.

Science.gov (United States)

Liu, Xiaosong; Wang, Yung Jui; Barbiellini, Bernardo; Hafiz, Hasnain; Basak, Susmita; Liu, Jun; Richardson, Thomas; Shu, Guojiun; Chou, Fangcheng; Weng, Tsu-Chien; Nordlund, Dennis; Sokaras, Dimosthenis; Moritz, Brian; Devereaux, Thomas P; Qiao, Ruimin; Chuang, Yi-De; Bansil, Arun; Hussain, Zahid; Yang, Wanli

2015-10-21

LiFePO4 is a battery cathode material with high safety standards due to its unique electronic structure. We performed systematic experimental and theoretical studies based on soft X-ray emission, absorption, and hard X-ray Raman spectroscopy of LixFePO4 nanoparticles and single crystals. The results clearly show a non-rigid electron-state reconfiguration of both the occupied and unoccupied Fe-3d and O-2p states during the (de)lithiation process. We focus on the energy configurations of the occupied states of LiFePO4 and the unoccupied states of FePO4, which are the critical states where electrons are removed and injected during the charge and discharge process, respectively. In LiFePO4, the soft X-ray emission spectroscopy shows that, due to the Coulomb repulsion effect, the occupied Fe-3d states with the minority spin sit close to the Fermi level. In FePO4, the soft X-ray absorption and hard X-ray Raman spectroscopy show that the unoccupied Fe-3d states again sit close to the Fermi level. These critical 3d electron state configurations are consistent with the calculations based on modified Becke and Johnson potentials GGA+U (MBJGGA+U) framework, which improves the overall lineshape prediction compared with the conventionally used GGA+U method. The combined experimental and theoretical studies show that the non-rigid electron state reshuffling guarantees the stability of oxygen during the redox reaction throughout the charge and discharge process of LiFePO4 electrodes, leading to the intrinsic safe performance of the electrodes.

A New Model of Multiphonon Excitation Trap-Assisted Band-to-Band Tunneling

Directory of Open Access Journals (Sweden)

J. Racko

2012-04-01

Full Text Available The paper describes a new approach to calculating the currents in a pn-diode based on the extension of the Shockley-Read-Hall recombination-generation model. The presented theory is an alternative to Schenk’s model of trap-assisted tunneling. The new approach takes into account generation and recombination as well as tunneling processes in pn-junctions. Using this model, the real “soft” I-V curve usually observed in the case of switching diodes and transistors was modeled as a result of the high concentration of traps that assist in the process of tunneling.

Effects of the interstrip gap on the efficiency and response of Double Sided Silicon Strip Detectors

Directory of Open Access Journals (Sweden)

Torresi D.

2016-01-01

Full Text Available In this work the effects of the segmentation of the electrodes of Double Sided Silicon Strip Detectors (DSSSDs are investigated. In order to characterize the response of the DSSSDs we perform a first experiment by using tandem beams of different energies directly sent on the detector and a second experiment by mean of a proton microbeam. Results show that the effective width of the inter-strip region and the efficiency for full energy detection, varies with both detected energy and bias voltage. The experimental results are qualitatively reproduced by a simplified model based on the Shockley-Ramo-Gunn framework.

Ideal solar cell equation in the presence of photon recycling

International Nuclear Information System (INIS)

Lan, Dongchen; Green, Martin A.

2014-01-01

Previous derivations of the ideal solar cell equation based on Shockley's p-n junction diode theory implicitly assume negligible effects of photon recycling. This paper derives the equation in the presence of photon recycling that modifies the values of dark saturation and light-generated currents, using an approach applicable to arbitrary three-dimensional geometries with arbitrary doping profile and variable band gap. The work also corrects an error in previous work and proves the validity of the reciprocity theorem for charge collection in such a more general case with the previously neglected junction depletion region included

Ideal solar cell equation in the presence of photon recycling

Energy Technology Data Exchange (ETDEWEB)

Lan, Dongchen, E-mail: d.lan@unsw.edu.au; Green, Martin A., E-mail: m.green@unsw.edu.au [Australian Centre for Advanced Photovoltaics, School of Photovoltaic and Renewable Energy Engineering, University of New South Wales, Sydney 2052 (Australia)

2014-11-07

Previous derivations of the ideal solar cell equation based on Shockley's p-n junction diode theory implicitly assume negligible effects of photon recycling. This paper derives the equation in the presence of photon recycling that modifies the values of dark saturation and light-generated currents, using an approach applicable to arbitrary three-dimensional geometries with arbitrary doping profile and variable band gap. The work also corrects an error in previous work and proves the validity of the reciprocity theorem for charge collection in such a more general case with the previously neglected junction depletion region included.

Orientation dependence of grain-boundary energy in metals in the view of a pseudoheterophase dislocation core model

International Nuclear Information System (INIS)

Missol, W.

1976-01-01

A new dislocation model for symmetric tilt grain boundaries was developed as a basis for deriving the quantitative dependence of grain-boundary energy upon misorientation angle in the form of an expression similar to that given by Read and Shockley [Phys. Rev. 78: 275(1950)]. The range of applicability of this equation was extended to over 20 degrees. A comparison of theory and experiment was made for Bi, Ag, Cu, and Fe--Si 3 percent in the teen-degree range of misorientation angles and for Au, α-Fe, Mo, and W in the high-angle range

Characterizing the effects of regolith surface roughness on photoemission from surfaces in space

Science.gov (United States)

Dove, A.; Horanyi, M.; Wang, X.

2017-12-01

Surfaces of airless bodies and spacecraft in space are exposed to a variety of charging environments. A balance of currents due to plasma bombardment, photoemission, electron and ion emission and collection, and secondary electron emission determines the surface's charge. Photoelectron emission is the dominant charging process on sunlit surfaces in the inner solar system due to the intense solar UV radiation. This can result in a net positive surface potential, with a cloud of photoelectrons immediately above the surface, called the photoelectron sheath. Conversely, the unlit side of the body will charge negatively due the collection of the fast-moving solar wind electrons. The interaction of charged dust grains with these positively and negatively charged surfaces, and within the photoelectron and plasma sheaths may explain the occurrence of dust lofting, levitation and transport above the lunar surface. The surface potential of exposed objects is also dependent on the material properties of their surfaces. Composition and particle size primarily affect the quantum efficiency of photoelectron generation; however, surface roughness can also control the charging process. In order to characterize these effects, we have conducted laboratory experiments to examine the role of surface roughness in generating photoelectrons in dedicated laboratory experiments using solid and dusty surfaces of the same composition (CeO2), and initial comparisons with JSC-1 lunar simulant. Using Langmuir probe measurements, we explore the measured potentials above insulating surfaces exposed to UV and an electric field, and we show that the photoemission current from a dusty surface is largely reduced due to its higher surface roughness, which causes a significant fraction of the emitted photoelectrons to be re-absorbed within the surface. We will discuss these results in context of similar situations on planetary surfaces.

Surface and body waves from surface and underground explosions

International Nuclear Information System (INIS)

Kusubov, A.S.

1976-06-01

The characteristics of surface and ground waves were recorded for surface and underground explosions up to 100 tons and 40 kt in magnitude, respectively, and a preliminary analysis of these results is presented. The experiments were conducted at NTS in the Yucca Flats, Nevada. Ground motions were detected with triaxial geophones along seismic lines extending up to 16 miles from the point of explosions. A comparison of Rayleigh waves generated by surface and underground explosions in the same lake bed is presented indicating a very different behavior of surface and ground waves from the two types of explosions. The magnitude of the transverse wave for surface shots was smaller by a factor of two than its longitudinal counterpart. The dependence of apparent periods on the blast energy was not apparent at a fixed distance from the explosions. Changes in the apparent period with distance for both types of explosion are compared indicating a strong layering effect of the lake bed. The ground motion study was complimented by excavation of cavities generated by the explosions

Surface engineering with ion beams: from self-organized nanostructures to ultra-smooth surfaces

International Nuclear Information System (INIS)

Frost, F.; Ziberi, B.; Schindler, A.; Rauschenbach, B.

2008-01-01

Low-energy ion-beam sputtering, i.e. the removal of atoms from a surface due to the impact of energetic ions or atoms, is an inherent part of numerous surface processing techniques. Besides the actual removal of material, this surface erosion process often results in a pronounced alteration of the surface topography. Under certain conditions, sputtering results in the formation of well-ordered patterns. This self-organized pattern formation is related to a surface instability between curvature-dependent sputtering that roughens the surface and smoothing by different surface relaxation mechanisms. If the evolution of surface topography is dominated by relaxation mechanisms, surface smoothing can occur. In this presentation the current status of self-organized pattern formation and surface smoothing by low-energy ion-beam erosion of Si and Ge is summarized. In detail it will be shown that a multitude of patterns as well as ultra-smooth surfaces can develop, particularly on Si surfaces. Additionally, the most important experimental parameters that control these processes are discussed. Finally, examples are given for the application of low-energy ion beams as a novel approach for passive optical device engineering for many advanced optical applications. (orig.)

Crystalline and lattice matched Ba0.7Si0.3O layers on plane and vicinal Si(001) surfaces

International Nuclear Information System (INIS)

Zachariae, J.

2006-01-01

In this work the low temperature growth conditions of epitaxial and lattice-matched Ba 0.7 Sr 0.3 O layers on Si(100) were investigated using the combination of low energy electron diffraction (LEED), x-ray photoemission (XPS) and electron energy loss spectroscopy (EELS). With these methods crystallinity, stoichiometry and electronic structure of both occupied and unoccupied levels were studied as a function of layer thickness. Oxide layers were generated by evaporating the metals in oxygen ambient pressure with the sample at room temperature. Perfect crystallinity and lattice matching was only obtained starting with a preadsorbed monolayer (ML) of Sr or Ba at a concentration close to one monolayer. The XPS analysis shows that Ba 0.7 Sr 0.3 O as a high-K gate dielectric offers an adequate band gap, an appropriate band alignment and a atomically sharp interface to the Si(001) substrate. No silicide and silicate species, or SiO 2 formation at the interface after oxidation were found. To show that Ba 0.7 Sr 0.3 O is really appropriate to replace SiO 2 as a gate dielectric, first C-V and I-V curves of MOS-diodes with SrO, BaO and Ba 0.7 Sr 0.3 O as gateoxide were measured under ambient conditions. Besides other results, it turns out that the measured dielectric constant of Ba 0.7 Sr 0.3 O conforms with the expected value of ε ∼ 25 - 30. Exploring ways for self-organized structuring of insulating films, the possibility to produce replicas of step trains, given by a vicinal Si(001)-4 [110] surface, in layers of crystalline and perfectly lattice matched Ba 0.7 Sr 0.3 O were investigated. For this purpose high-resolution spot profile analyses in low-energy electron diffraction (SPA-LEED) both on flat Si(001) and on vicinal Si(001)-4 [110] were carried out. The G(S) analysis of these mixed oxide layers reveals a strong influence of local compositional fluctuations of Sr and Ba ions and their respective scattering phases, which appears as an unphysically large variation

Biomaterials surface science

CERN Document Server

Taubert, Andreas; Rodriguez-Cabello, José Carlos

2013-01-01

The book provides an overview of the highly interdisciplinary field of surface science in the context of biological and biomedical applications. The covered topics range from micro- and nanostructuring for imparting functionality in a top-down manner to the bottom-up fabrication of gradient surfaces by self-assembly, from interfaces between biomaterials and living matter to smart, stimuli-responsive surfaces, and from cell and surface mechanics to the elucidation of cell-chip interactions in biomedical devices.

Influence of surface roughness on the friction property of textured surface

Directory of Open Access Journals (Sweden)

Yuankai Zhou

2015-02-01

Full Text Available In contrast with dimple textures, surface roughness is a texture at the micro-scale, essentially which will influence the load-bearing capacity of lubricant film. The numerical simulation was carried out to investigate the influence of surface roughness on friction property of textured surface. The lubricant film pressure was obtained using the method of computational fluid dynamics according to geometric model of round dimple, and the renormalization-group k–ε turbulent model was adopted in the computation. The numerical simulation results suggest that there is an optimum dimensionless surface roughness, and near this value, the maximum load-bearing capacity can be achieved. The load-bearing capacity is determined by the surface texture, the surface roughness, and the interaction between them. To get information of friction coefficient, the experiments were conducted. This experiment was used to evaluate the simulation. The experimental results show that for the frequency of 4 and 6 Hz, friction coefficient decreases at first and then increases with decreasing surface roughness, which indicates that there exists the optimum region of surface roughness leading to the best friction reduction effect, and it becomes larger when area fractions increase from 2% to 10%. The experimental results agree well with the simulation results.

Analysis of surface bond lengths reported for chemisorption on metal surfaces

Science.gov (United States)

Mitchell, K. A. R.

1985-01-01

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

Mechanics of active surfaces

Science.gov (United States)

Salbreux, Guillaume; Jülicher, Frank

2017-09-01

We derive a fully covariant theory of the mechanics of active surfaces. This theory provides a framework for the study of active biological or chemical processes at surfaces, such as the cell cortex, the mechanics of epithelial tissues, or reconstituted active systems on surfaces. We introduce forces and torques acting on a surface, and derive the associated force balance conditions. We show that surfaces with in-plane rotational symmetry can have broken up-down, chiral, or planar-chiral symmetry. We discuss the rate of entropy production in the surface and write linear constitutive relations that satisfy the Onsager relations. We show that the bending modulus, the spontaneous curvature, and the surface tension of a passive surface are renormalized by active terms. Finally, we identify active terms which are not found in a passive theory and discuss examples of shape instabilities that are related to active processes in the surface.

Radionuclide transfer onto ground surface in surface water flow, 1

International Nuclear Information System (INIS)

Mukai, Masayuki; Takebe, Shinichi; Komiya, Tomokazu; Kamiyama, Hideo

1991-07-01

Radionuclides migration in ground surface water flow is considered to be one of the important path way in the scenario for environmental migration of radionuclides leaked from low level radioactive waste repository. Simulating the slightly sloped surface on which contaminated solution is flowing downward, testing for radionuclide migration on ground surface had been started. As it's first step, an experiment was carried out under the condition of restricted infiltration in order to elucidate the adsorption behavior of radionuclides onto the loamy soil surface in related with hydraulic conditions. Radionuclides concentration change in effluent solution with time and a concentration distribution of radionuclides adsorbed on the ground surface were obtained from several experimental conditions combining the rate and the duration time of the water flow. The radionuclides concentration in the effluent solution was nearly constant during each experimental period, and was reduced under the condition of lower flow rate. The surface distribution of radionuclides concentration showed two distinctive regions. The one was near the inlet vessel where the concentration was promptly reducing, and the other was following the former where the concentration was nearly constant. The characteristic surface distribution of radionuclides concentration can be explained by a two dimensional diffusion model with a first order adsorption reaction, based on the advection of flow rate distribution in perpendicular direction. (author)

Surface vibrational spectroscopy

International Nuclear Information System (INIS)

Erskine, J.L.

1984-01-01

A brief review of recent studies which combine measurements of surface vibrational energies with lattice dynamical calculations is presented. These results suggest that surface vibrational spectroscopy offers interesting prospects for use as a molecular-level probe of surface geometry, adsorbate bond distances and molecular orientations

Surface functionalization of dopamine coated iron oxide nanoparticles for various surface functionalities

Energy Technology Data Exchange (ETDEWEB)

Sherwood, Jennifer; Xu, Yaolin; Lovas, Kira [Chemical and Biological Engineering, The University of Alabama, Tuscaloosa , AL 35487 (United States); Qin, Ying [Alabama Innovation and Mentoring of Entrepreneurs, The University of Alabama, Tuscaloosa, AL 35487 (United States); Bao, Yuping, E-mail: ybao@eng.ua.edu [Chemical and Biological Engineering, The University of Alabama, Tuscaloosa , AL 35487 (United States)

2017-04-01

We present effective conjugation of four small molecules (glutathione, cysteine, lysine, and Tris(hydroxymethyl)aminomethane) onto dopamine-coated iron oxide nanoparticles. Conjugation of these molecules could improve the surface functionality of nanoparticles for more neutral surface charge at physiological pH and potentially reduce non-specific adsorption of proteins to nanoparticles surfaces. The success of conjugation was evaluated with dynamic light scattering by measuring the surface charge changes and Fourier transform infrared spectroscopy for surface chemistry analysis. The stability of dopamine-coated nanoparticles and the ability of conjugated nanoparticles to reduce the formation of protein corona were evaluated by measuring the size and charge of the nanoparticles in biological medium. This facile conjugation method opens up possibilities for attaching various surface functionalities onto iron oxide nanoparticle surfaces for biomedical applications.

Surface functionalization of dopamine coated iron oxide nanoparticles for various surface functionalities

International Nuclear Information System (INIS)

Sherwood, Jennifer; Xu, Yaolin; Lovas, Kira; Qin, Ying; Bao, Yuping

2017-01-01

We present effective conjugation of four small molecules (glutathione, cysteine, lysine, and Tris(hydroxymethyl)aminomethane) onto dopamine-coated iron oxide nanoparticles. Conjugation of these molecules could improve the surface functionality of nanoparticles for more neutral surface charge at physiological pH and potentially reduce non-specific adsorption of proteins to nanoparticles surfaces. The success of conjugation was evaluated with dynamic light scattering by measuring the surface charge changes and Fourier transform infrared spectroscopy for surface chemistry analysis. The stability of dopamine-coated nanoparticles and the ability of conjugated nanoparticles to reduce the formation of protein corona were evaluated by measuring the size and charge of the nanoparticles in biological medium. This facile conjugation method opens up possibilities for attaching various surface functionalities onto iron oxide nanoparticle surfaces for biomedical applications.

Surface boxplots

KAUST Repository

Genton, Marc G.; Johnson, Christopher; Potter, Kristin; Stenchikov, Georgiy L.; Sun, Ying

2014-01-01

In this paper, we introduce a surface boxplot as a tool for visualization and exploratory analysis of samples of images. First, we use the notion of volume depth to order the images viewed as surfaces. In particular, we define the median image. We use an exact and fast algorithm for the ranking of the images. This allows us to detect potential outlying images that often contain interesting features not present in most of the images. Second, we build a graphical tool to visualize the surface boxplot and its various characteristics. A graph and histogram of the volume depth values allow us to identify images of interest. The code is available in the supporting information of this paper. We apply our surface boxplot to a sample of brain images and to a sample of climate model outputs.

Surface boxplots

KAUST Repository

Genton, Marc G.

2014-01-22

In this paper, we introduce a surface boxplot as a tool for visualization and exploratory analysis of samples of images. First, we use the notion of volume depth to order the images viewed as surfaces. In particular, we define the median image. We use an exact and fast algorithm for the ranking of the images. This allows us to detect potential outlying images that often contain interesting features not present in most of the images. Second, we build a graphical tool to visualize the surface boxplot and its various characteristics. A graph and histogram of the volume depth values allow us to identify images of interest. The code is available in the supporting information of this paper. We apply our surface boxplot to a sample of brain images and to a sample of climate model outputs.

Rumble surfaces

CSIR Research Space (South Africa)

National Institute for Transport and Road

1977-01-01

Full Text Available Rumble surfaces are intermittent short lengths of coarse-textured road surfacings on which vehicle tyres produce a rumbling sound. used in conjunction with appropriate roadsigns and markings, they can reduce accidents on rural roads by alerting...

Comment on 'Surface thermodynamics, surface stress, equations at surfaces and triple lines for deformable bodies'

International Nuclear Information System (INIS)

Gutman, E M

2010-01-01

In a recent publication by Olives (2010 J. Phys.: Condens. Matter 22 085005) he studied 'the thermodynamics and mechanics of the surface of a deformable body, following and refining the general approach of Gibbs' and believed that 'a new definition of the surface stress is given'. However, using the usual way of deriving the equations of Gibbs-Duhem type the author, nevertheless, has fallen into a mathematical discrepancy because he has tried to unite in one equation different thermodynamic systems and 'a new definition of the surface stress' has appeared known in the usual theory of elasticity. (comment)

Water at surfaces with tunable surface chemistries

Science.gov (United States)

Sanders, Stephanie E.; Vanselous, Heather; Petersen, Poul B.

2018-03-01

Aqueous interfaces are ubiquitous in natural environments, spanning atmospheric, geological, oceanographic, and biological systems, as well as in technical applications, such as fuel cells and membrane filtration. Where liquid water terminates at a surface, an interfacial region is formed, which exhibits distinct properties from the bulk aqueous phase. The unique properties of water are governed by the hydrogen-bonded network. The chemical and physical properties of the surface dictate the boundary conditions of the bulk hydrogen-bonded network and thus the interfacial properties of the water and any molecules in that region. Understanding the properties of interfacial water requires systematically characterizing the structure and dynamics of interfacial water as a function of the surface chemistry. In this review, we focus on the use of experimental surface-specific spectroscopic methods to understand the properties of interfacial water as a function of surface chemistry. Investigations of the air-water interface, as well as efforts in tuning the properties of the air-water interface by adding solutes or surfactants, are briefly discussed. Buried aqueous interfaces can be accessed with careful selection of spectroscopic technique and sample configuration, further expanding the range of chemical environments that can be probed, including solid inorganic materials, polymers, and water immiscible liquids. Solid substrates can be finely tuned by functionalization with self-assembled monolayers, polymers, or biomolecules. These variables provide a platform for systematically tuning the chemical nature of the interface and examining the resulting water structure. Finally, time-resolved methods to probe the dynamics of interfacial water are briefly summarized before discussing the current status and future directions in studying the structure and dynamics of interfacial water.

Surface-electronic-state effects in electron emission from the Be(0001) surface

International Nuclear Information System (INIS)

Archubi, C. D.; Gravielle, M. S.; Silkin, V. M.

2011-01-01

We study the electron emission produced by swift protons impinging grazingly on a Be(0001) surface. The process is described within a collisional formalism using the band-structure-based (BSB) approximation to represent the electron-surface interaction. The BSB model provides an accurate description of the electronic band structure of the solid and the surface-induced potential. Within this approach we derive both bulk and surface electronic states, with these latter characterized by a strong localization at the crystal surface. We found that such surface electronic states play an important role in double-differential energy- and angle-resolved electron emission probabilities, producing noticeable structures in the electron emission spectra.

Surface-electronic-state effects in electron emission from the Be(0001) surface

Energy Technology Data Exchange (ETDEWEB)

Archubi, C. D. [Instituto de Astronomia y Fisica del Espacio, casilla de correo 67, sucursal 28, C1428EGA, Buenos Aires (Argentina); Gravielle, M. S. [Instituto de Astronomia y Fisica del Espacio, casilla de correo 67, sucursal 28, C1428EGA, Buenos Aires (Argentina); Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires (Argentina); Silkin, V. M. [Donostia International Physics Center, E-20018 San Sebastian (Spain); Departamento de Fisica de Materiales, Facultad de Ciencias Quimicas, Universidad del Pais Vasco, Apartado 1072, E-20080 San Sebastian (Spain); IKERBASQUE, Basque Foundation for Science, E-48011 Bilbao (Spain)

2011-07-15

We study the electron emission produced by swift protons impinging grazingly on a Be(0001) surface. The process is described within a collisional formalism using the band-structure-based (BSB) approximation to represent the electron-surface interaction. The BSB model provides an accurate description of the electronic band structure of the solid and the surface-induced potential. Within this approach we derive both bulk and surface electronic states, with these latter characterized by a strong localization at the crystal surface. We found that such surface electronic states play an important role in double-differential energy- and angle-resolved electron emission probabilities, producing noticeable structures in the electron emission spectra.

Thermal and UV Hydrosilylation of Alcohol-Based Bifunctional Alkynes on Si (111) surfaces: How surface radicals influence surface bond formation.

Science.gov (United States)

Khung, Y L; Ngalim, S H; Scaccabarozi, A; Narducci, D

2015-06-12

Using two different hydrosilylation methods, low temperature thermal and UV initiation, silicon (111) hydrogenated surfaces were functionalized in presence of an OH-terminated alkyne, a CF3-terminated alkyne and a mixed equimolar ratio of the two alkynes. XPS studies revealed that in the absence of premeditated surface radical through low temperature hydrosilylation, the surface grafting proceeded to form a Si-O-C linkage via nucleophilic reaction through the OH group of the alkyne. This led to a small increase in surface roughness as well as an increase in hydrophobicity and this effect was attributed to the surficial etching of silicon to form nanosize pores (~1-3 nm) by residual water/oxygen as a result of changes to surface polarity from the grafting. Furthermore in the radical-free thermal environment, a mix in equimolar of these two short alkynes can achieve a high contact angle of ~102°, comparable to long alkyl chains grafting reported in literature although surface roughness was relatively mild (rms = ~1 nm). On the other hand, UV initiation on silicon totally reversed the chemical linkages to predominantly Si-C without further compromising the surface roughness, highlighting the importance of surface radicals determining the reactivity of the silicon surface to the selected alkynes.

Kleptoparasitic behavior and species richness at Mt. Graham red squirrel middens

Science.gov (United States)

Andrew J. Edelman; John L. Koprowski; Jennifer L. Edelman

2005-01-01

We used remote photography to assess the frequency of inter- and intra-specific kleptoparasitism and species richness at Mt. Graham red squirrel (Tamiasciurus hudsonicus grahamensis) middens. Remote cameras and conifer cones were placed at occupied and unoccupied middens, and random sites. Species richness of small mammals was higher at red squirrel...

Optimal control for an M^X/G/1/N+1 queue with two service modes

NARCIS (Netherlands)

Ridder, A.A.N.; Nobel, R.D.; Krishnan, G.S.S.; Anita, R.; Lakshmi, R.S.; Kumar, M.S.; Bonato, A.; Grana, M.

2014-01-01

A finite-buffer queueing model is considered with batch Poisson input and controllable service rate. A batch that upon arrival does not fit in the unoccupied places of the buffer is partially rejected. A decision to change the service mode can be made at service completion epochs only, and vacation

Computer aided surface representation

Energy Technology Data Exchange (ETDEWEB)

Barnhill, R E

1987-11-01

The aims of this research are the creation of new surface forms and the determination of geometric and physical properties of surfaces. The full sweep from constructive mathematics through the implementation of algorithms and the interactive computer graphics display of surfaces is utilized. Both three-dimensional and multi- dimensional surfaces are considered. Particular emphasis is given to the scientific computing solution of Department of Energy problems. The methods that we have developed and that we are proposing to develop allow applications such as: Producing smooth contour maps from measured data, such as weather maps. Modeling the heat distribution inside a furnace from sample measurements. Terrain modeling based on satellite pictures. The investigation of new surface forms includes the topics of triangular interpolants, multivariate interpolation, surfaces defined on surfaces and monotone and/or convex surfaces. The geometric and physical properties considered include contours, the intersection of surfaces, curvatures as a interrogation tool, and numerical integration.

Modelling of surface evolution of rough surface on divertor target in fusion devices

International Nuclear Information System (INIS)

Dai, Shuyu; Liu, Shengguang; Sun, Jizhong; Kirschner, A.; Kawamura, G.; Tskhakaya, D.; Ding, Rui; Luo, Guangnan; Wang, Dezhen

2015-01-01

Highlights: • We study the surface evolution of rough surface on divertor target in fusion devices. • The effects of gyration motion and E × B drift affect 3D angular distribution. • A larger magnetic field angle leads to a reduced net eroded areal density. • The rough surface evolution affects the physical sputtering yield. - Abstract: The 3D Monte-Carlo code SURO has been used to study the surface evolution of rough surface on the divertor target in fusion devices. The edge plasma at divertor region is modelled by the SDPIC code and used as input data for SURO. Coupled with SDPIC, SURO can perform more sophisticated simulations to calculate the local angle and surface evolution of rough surface. The simulation results show that the incident direction of magnetic field, gyration and E × B force has a significant impact on 3D angular distribution of background plasma and accordingly on the erosion of rough surface. The net eroded areal density of rough surface is studied by varying the magnetic field angle with surface normal. The evolution of the microscopic morphology of rough surface can lead to a significant change in the physical sputtering yield

Regularity of Minimal Surfaces

CERN Document Server

Dierkes, Ulrich; Tromba, Anthony J; Kuster, Albrecht

2010-01-01

"Regularity of Minimal Surfaces" begins with a survey of minimal surfaces with free boundaries. Following this, the basic results concerning the boundary behaviour of minimal surfaces and H-surfaces with fixed or free boundaries are studied. In particular, the asymptotic expansions at interior and boundary branch points are derived, leading to general Gauss-Bonnet formulas. Furthermore, gradient estimates and asymptotic expansions for minimal surfaces with only piecewise smooth boundaries are obtained. One of the main features of free boundary value problems for minimal surfaces is t

Super Riemann surfaces

International Nuclear Information System (INIS)

Rogers, Alice

1990-01-01

A super Riemann surface is a particular kind of (1,1)-dimensional complex analytic supermanifold. From the point of view of super-manifold theory, super Riemann surfaces are interesting because they furnish the simplest examples of what have become known as non-split supermanifolds, that is, supermanifolds where the odd and even parts are genuinely intertwined, as opposed to split supermanifolds which are essentially the exterior bundles of a vector bundle over a conventional manifold. However undoubtedly the main motivation for the study of super Riemann surfaces has been their relevance to the Polyakov quantisation of the spinning string. Some of the papers on super Riemann surfaces are reviewed. Although recent work has shown all super Riemann surfaces are algebraic, some areas of difficulty remain. (author)

Rough Surface Contact

Directory of Open Access Journals (Sweden)

T Nguyen

2017-06-01

Full Text Available This paper studies the contact of general rough curved surfaces having nearly identical geometries, assuming the contact at each differential area obeys the model proposed by Greenwood and Williamson. In order to account for the most general gross geometry, principles of differential geometry of surface are applied. This method while requires more rigorous mathematical manipulations, the fact that it preserves the original surface geometries thus makes the modeling procedure much more intuitive. For subsequent use, differential geometry of axis-symmetric surface is considered instead of general surface (although this “general case” can be done as well in Chapter 3.1. The final formulas for contact area, load, and frictional torque are derived in Chapter 3.2.

On the chemical enhancement in SERS

Science.gov (United States)

Jensen, Lasse

2012-12-01

In Surface-enhanced Raman scattering (SERS), the Raman signal of a molecule adsorbed on a metal surface is enhanced by many orders of magnitude. This provides a "finger-print" of molecules which can be used in ultrasensitive sensing devises. Here we present a time-dependent density functional theory (TDDFT) study of the molecule-surface chemical coupling in SERS. A systematic study of the chemical enhancement (CHEM) of meta-and para-substituted pyridines interacting with a small silver cluster (Ag20) is presented. We find that the magnitude of chemical enhancement is governed to a large extent by the energy difference between the highest occupied energy level (HOMO) of the metal and the lowest unoccupied energy level (LUMO) of the molecule. A two-state approximation shows that the enhancement scales roughly as (ωX/ω¯e)4, where accent="true">ω¯e is an average excitation energy between the HOMO of the metal and the LUMO of the molecule and wX the HOMO-LUMO gap of the free molecule. Furthermore, we demonstrate that it is possible to control the CHEM enhancement by switching a dithienylethene photoswitch from its closed form to its open form. The open form of the photoswitch is found to be the strongest Raman scatterer when adsorbed on the surface whereas the opposite is found for the free molecule. This trend is explained using the simple two-state approximation.

PREFACE: Nanostructured surfaces

Science.gov (United States)

Palmer, Richard E.

2003-10-01

We can define nanostructured surfaces as well-defined surfaces which contain lateral features of size 1-100 nm. This length range lies well below the micron regime but equally above the Ångstrom regime, which corresponds to the interatomic distances on single-crystal surfaces. This special issue of Journal of Physics: Condensed Matter presents a collection of twelve papers which together address the fabrication, characterization, properties and applications of such nanostructured surfaces. Taken together they represent, in effect, a status report on the rapid progress taking place in this burgeoning area. The first four papers in this special issue have been contributed by members of the European Research Training Network ‘NanoCluster’, which is concerned with the deposition, growth and characterization of nanometre-scale clusters on solid surfaces—prototypical examples of nanoscale surface features. The paper by Vandamme is concerned with the fundamentals of the cluster-surface interaction; the papers by Gonzalo and Moisala address, respectively, the optical and catalytic properties of deposited clusters; and the paper by van Tendeloo reports the application of transmission electron microscopy (TEM) to elucidate the surface structure of spherical particles in a catalyst support. The fifth paper, by Mendes, is also the fruit of a European Research Training Network (‘Micro-Nano’) and is jointly contributed by three research groups; it reviews the creation of nanostructured surface architectures from chemically-synthesized nanoparticles. The next five papers in this special issue are all concerned with the characterization of nanostructured surfaces with scanning tunnelling microscopy (STM) and atomic force microscopy (AFM). The papers by Bolotov, Hamilton and Dunstan demonstrate that the STM can be employed for local electrical measurements as well as imaging, as illustrated by the examples of deposited clusters, model semiconductor structures and real

Superhydrophobic surfaces

Science.gov (United States)

Wang, Evelyn N; McCarthy, Matthew; Enright, Ryan; Culver, James N; Gerasopoulos, Konstantinos; Ghodssi, Reza

2015-03-24

Surfaces having a hierarchical structure--having features of both microscale and nanoscale dimensions--can exhibit superhydrophobic properties and advantageous condensation and heat transfer properties. The hierarchical surfaces can be fabricated using biological nanostructures, such as viruses as a self-assembled nanoscale template.

Ion neutralization at metal surfaces by surface-plasmon excitation

International Nuclear Information System (INIS)

Almulhem, A.A.

1988-01-01

Electron capture by ions scattered from metal surfaces is usually assumed to occur via resonance tunneling or Auger neutralization. A new mechanism is proposed, wherein a surface plasmon is excited during the electron capture. The Fock-Tani transformation is used to transform the Hamiltonian into a form which explicitly contains a term that corresponds to this process. Using this term, the matrix elements are calculated analytically and used to evaluate the transition rate as a function of distance from the surface. Since this is a rearrangement process, the matrix element contains an orthogonalization term. The theory is applied to the scattering of protons from an aluminum surface in which the proton captures an electron into the 1s state. From the results obtained for the transition rate and neutral fractions, it is concluded that this process is important, at least in the low energy region. When the calculations are done with the orthogonalization term in the matrix element neglected, the transition rate and neutral fraction increased appreciably. This shows the importance of this term, and implies that it cannot be neglected as was done in other theories of neutralization at metal surfaces

Computer aided surface representation

Energy Technology Data Exchange (ETDEWEB)

Barnhill, R.E.

1990-02-19

The central research problem of this project is the effective representation, computation, and display of surfaces interpolating to information in three or more dimensions. If the given information is located on another surface, then the problem is to construct a surface defined on a surface''. Sometimes properties of an already defined surface are desired, which is geometry processing''. Visualization of multivariate surfaces is possible by means of contouring higher dimensional surfaces. These problems and more are discussed below. The broad sweep from constructive mathematics through computational algorithms to computer graphics illustrations is utilized in this research. The breadth and depth of this research activity makes this research project unique.

Surface states in crystals with low-index surfaces

International Nuclear Information System (INIS)

Wang Hui-Ping; Tao Rui-Bao

2015-01-01

For most of the conventional crystals with low-index surfaces, the hopping between the nearest neighbor (1NN) crystal planes (CPs) is dominant and the ones from the nNN (2 ≤ n < ∞) CPs are relatively weak, considered as small perturbations. The recent theoretical analysis [1] has demonstrated the absence of surface states at the level of the hopping approximation between the 1NN CPs when the original infinite crystal has the geometric reflection symmetry (GRS) for each CP. Meanwhile, based on the perturbation theory, it has also been shown that small perturbations from the hopping between the nNN (2 ≤ n < ∞) CPs and surface relaxation have no impact on the above conclusion. However, for the crystals with strong intrinsic spin-orbit coupling (SOC), the dominant terms of intrinsic SOC associate with two 1NN bond hoppings. Thus SOC will significantly contribute the hoppings from the 1NN and/or 2NN CPs except the ones within each CP. Here, we will study the effect of the hopping between the 2NN CPs on the surface states in model crystals with three different type structures (Type I: “···–P–P–P–P–···”, Type II: “···–P–Q–P–Q–···” and Type III: “···–P=Q–P=Q–···” where P and Q indicate CPs and the signs “−” and “=” mark the distance between the 1NN CPs). In terms of analytical and numerical calculations, we study the behavior of surface states in three types after the symmetric/asymmetric hopping from the 2NN CPs is added. We analytically prove that the symmetric hopping from the 2NN CPs cannot induce surface states in Type I when each CP has only one electron mode. The numerical calculations also provide strong support for the conclusion, even up to 5NN. However, in general, the coupling from the 2NN CPs (symmetric and asymmetric) is favorable to generate surface states except Type I with single electron mode only. (paper)

Surface chemistry essentials

CERN Document Server

Birdi, K S

2013-01-01

Surface chemistry plays an important role in everyday life, as the basis for many phenomena as well as technological applications. Common examples range from soap bubbles, foam, and raindrops to cosmetics, paint, adhesives, and pharmaceuticals. Additional areas that rely on surface chemistry include modern nanotechnology, medical diagnostics, and drug delivery. There is extensive literature on this subject, but most chemistry books only devote one or two chapters to it. Surface Chemistry Essentials fills a need for a reference that brings together the fundamental aspects of surface chemistry w

Symmetric and asymmetric capillary bridges between a rough surface and a parallel surface.

Science.gov (United States)

Wang, Yongxin; Michielsen, Stephen; Lee, Hoon Joo

2013-09-03

Although the formation of a capillary bridge between two parallel surfaces has been extensively studied, the majority of research has described only symmetric capillary bridges between two smooth surfaces. In this work, an instrument was built to form a capillary bridge by squeezing a liquid drop on one surface with another surface. An analytical solution that describes the shape of symmetric capillary bridges joining two smooth surfaces has been extended to bridges that are asymmetric about the midplane and to rough surfaces. The solution, given by elliptical integrals of the first and second kind, is consistent with a constant Laplace pressure over the entire surface and has been verified for water, Kaydol, and dodecane drops forming symmetric and asymmetric bridges between parallel smooth surfaces. This solution has been applied to asymmetric capillary bridges between a smooth surface and a rough fabric surface as well as symmetric bridges between two rough surfaces. These solutions have been experimentally verified, and good agreement has been found between predicted and experimental profiles for small drops where the effect of gravity is negligible. Finally, a protocol for determining the profile from the volume and height of the capillary bridge has been developed and experimentally verified.

Plasma-surface interactions

International Nuclear Information System (INIS)

Goeckner, M J; Nelson, C T; Sant, S P; Jindal, A K; Joseph, E A; Zhou, B S; Padron-Wells, G; Jarvis, B; Pierce, R; Overzet, L J

2008-01-01

Materials processing is at a crossroads. Currently a large fraction of industrially viable materials processing is via plasmas. Until recently it has been economical to just examine the influence the plasma properties on the desired surface processes and through this ultimately optimize manufacturing. For example, it is well known that the surface processes (etch or deposition), occur in the top few mono-layers of the surface. Thus, in film growth one requires that molecules from the gas-phase land and bond on the surface. However as processing has reached the nano-scale, development of viable processes has become more and more difficult. In part, this is because of all of the free parameters that exist in plasmas. To overcome this economic issue, tool vendors and semiconductor companies have turned to complex computational models of processing plasmas. For those models to work, one requires a through understanding of all of the gas-phase and surface-phase processes that are exhibited in plasmas. Unfortunately, these processes, particularly those at the surface, are not well understood. In this article we describe a viable model of the surface-phase based on cross sections for processes that occur. While originally developed of fluorocarbon systems, the model also appears to be applicable to hydrocarbon systems.

Plasma-surface interactions

Energy Technology Data Exchange (ETDEWEB)

Goeckner, M J; Nelson, C T; Sant, S P; Jindal, A K; Joseph, E A; Zhou, B S; Padron-Wells, G; Jarvis, B; Pierce, R; Overzet, L J [Department of Electrical Engineering, University of Texas at Dallas (United States)], E-mail: goeckner@utdallas.edu

2008-10-01

Materials processing is at a crossroads. Currently a large fraction of industrially viable materials processing is via plasmas. Until recently it has been economical to just examine the influence the plasma properties on the desired surface processes and through this ultimately optimize manufacturing. For example, it is well known that the surface processes (etch or deposition), occur in the top few mono-layers of the surface. Thus, in film growth one requires that molecules from the gas-phase land and bond on the surface. However as processing has reached the nano-scale, development of viable processes has become more and more difficult. In part, this is because of all of the free parameters that exist in plasmas. To overcome this economic issue, tool vendors and semiconductor companies have turned to complex computational models of processing plasmas. For those models to work, one requires a through understanding of all of the gas-phase and surface-phase processes that are exhibited in plasmas. Unfortunately, these processes, particularly those at the surface, are not well understood. In this article we describe a viable model of the surface-phase based on cross sections for processes that occur. While originally developed of fluorocarbon systems, the model also appears to be applicable to hydrocarbon systems.

Surface-ionization field mass-spectrometry studies of nonequilibrium surface ionization

International Nuclear Information System (INIS)

Blashenkov, Nikolai M; Lavrent'ev, Gennadii Ya

2007-01-01

The ionization of polyatomic molecules on tungsten and tungsten oxide surfaces is considered for quasiequilibrium or essentially nonequilibrium conditions (in the latter case, the term nonequilibrium surface ionization is used for adsorbate ionization). Heterogeneous reactions are supposed to proceed through monomolecular decay of polyatomic molecules or fragments of multimolecular complexes. The nonequilibrium nature of these reactions is established. The dependences of the current density of disordered ions on the surface temperature, electric field strength, and ionized particle energy distribution are obtained in analytical form. Heterogeneous dissociation energies, the ionization potentials of radicals, and the magnitude of reaction departure from equilibrium are determined from experimental data, as are energy exchange times between reaction products and surfaces, the number of molecules in molecular complexes, and the number of effective degrees of freedom in molecules and complexes. In collecting the data a new technique relying on surface-ionization field mass-spectrometry was applied. (instruments and methods of investigation)

Solid state effects on the electronic structure of H2OEP.

Science.gov (United States)

Marsili, M; Umari, P; Di Santo, G; Caputo, M; Panighel, M; Goldoni, A; Kumar, M; Pedio, M

2014-12-28

We present the results of a joint experimental and theoretical investigation concerning the effect of crystal packing on the electronic properties of the H2OEP molecule. Thin films, deposited in ultra high vacuum on metal surfaces, are investigated by combining valence band photoemission, inverse photoemission, and X-ray absorption spectroscopy. The spectra of the films are compared, when possible, with those measured in the gas phase. Once many-body effects are included in the calculations through the GW method, the electronic structure of H2OEP in the film and gas phase are accurately reproduced for both valence and conduction states. Upon going from an isolated molecule to the film phase, the electronic gap shrinks significantly and the lowest unoccupied molecular orbital (LUMO) and LUMO + 1 degeneracy is removed. The calculations show that the reduction of the transport gap in the film is entirely addressable to the enhancement of the electronic screening.

Direct detection of near-surface faults by migration of back-scattered surface waves

KAUST Repository

Yu, Han; Guo, Bowen; Hanafy, Sherif; Lin, Fan-Chi; Schuster, Gerard T.

2014-01-01

We show that diffraction stack migration can be used to estimate the distribution of near-surface faults. The assumption is that near-surface faults generate detectable back-scattered surface waves from impinging surface waves. The processing steps

Single-Molecule Rotational Switch on a Dangling Bond Dimer Bearing.

Science.gov (United States)

Godlewski, Szymon; Kawai, Hiroyo; Kolmer, Marek; Zuzak, Rafał; Echavarren, Antonio M; Joachim, Christian; Szymonski, Marek; Saeys, Mark

2016-09-27

One of the key challenges in the construction of atomic-scale circuits and molecular machines is to design molecular rotors and switches by controlling the linear or rotational movement of a molecule while preserving its intrinsic electronic properties. Here, we demonstrate both the continuous rotational switching and the controlled step-by-step single switching of a trinaphthylene molecule adsorbed on a dangling bond dimer created on a hydrogen-passivated Ge(001):H surface. The molecular switch is on-surface assembled when the covalent bonds between the molecule and the dangling bond dimer are controllably broken, and the molecule is attached to the dimer by long-range van der Waals interactions. In this configuration, the molecule retains its intrinsic electronic properties, as confirmed by combined scanning tunneling microscopy/spectroscopy (STM/STS) measurements, density functional theory calculations, and advanced STM image calculations. Continuous switching of the molecule is initiated by vibronic excitations when the electrons are tunneling through the lowest unoccupied molecular orbital state of the molecule. The switching path is a combination of a sliding and rotation motion over the dangling bond dimer pivot. By carefully selecting the STM conditions, control over discrete single switching events is also achieved. Combined with the ability to create dangling bond dimers with atomic precision, the controlled rotational molecular switch is expected to be a crucial building block for more complex surface atomic-scale devices.

Surface freezing of water.

Science.gov (United States)

Pérez-Díaz, J L; Álvarez-Valenzuela, M A; Rodríguez-Celis, F

2016-01-01

Freezing, melting, evaporation and condensation of water are essential ingredients for climate and eventually life on Earth. In the present work, we show how surface freezing of supercooled water in an open container is conditioned and triggered-exclusively-by humidity in air. Additionally, a change of phase is demonstrated to be triggered on the water surface forming surface ice crystals prior to freezing of bulk. The symmetry of the surface crystal, as well as the freezing point, depend on humidity, presenting at least three different types of surface crystals. Humidity triggers surface freezing as soon as it overpasses a defined value for a given temperature, generating a plurality of nucleation nodes. An evidence of simultaneous nucleation of surface ice crystals is also provided.

A Biopolymer Heparin Sodium Interlayer Anchoring TiO2 and MAPbI3 Enhances Trap Passivation and Device Stability in Perovskite Solar Cells.

Science.gov (United States)

You, Shuai; Wang, Hui; Bi, Shiqing; Zhou, Jiyu; Qin, Liang; Qiu, Xiaohui; Zhao, Zhiqiang; Xu, Yun; Zhang, Yuan; Shi, Xinghua; Zhou, Huiqiong; Tang, Zhiyong

2018-04-18

Traps in the photoactive layer or interface can critically influence photovoltaic device characteristics and stabilities. Here, traps passivation and retardation on device degradation for methylammonium lead trihalide (MAPbI 3 ) perovskite solar cells enabled by a biopolymer heparin sodium (HS) interfacial layer is investigated. The incorporated HS boosts the power conversion efficiency from 17.2 to 20.1% with suppressed hysteresis and Shockley-Read-Hall recombination, which originates primarily from the passivation of traps near the interface between the perovskites and the TiO 2 cathode. The incorporation of an HS interfacial layer also leads to a considerable retardation of device degradation, by which 85% of the initial performance is maintained after 70 d storage in ambient environment. Aided by density functional theory calculations, it is found that the passivation of MAPbI 3 and TiO 2 surfaces by HS occurs through the interactions of the functional groups (COO - , SO 3 - , or Na + ) in HS with undersaturated Pb and I ions in MAPbI 3 and Ti 4+ in TiO 2 . This work demonstrates a highly viable and facile interface strategy using biomaterials to afford high-performance and stable perovskite solar cells. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Design and Simulation of InGaN p-n Junction Solar Cell

Directory of Open Access Journals (Sweden)

A. Mesrane

2015-01-01

Full Text Available The tunability of the InGaN band gap energy over a wide range provides a good spectral match to sunlight, making it a suitable material for photovoltaic solar cells. The main objective of this work is to design and simulate the optimal InGaN single-junction solar cell. For more accurate results and best configuration, the optical properties and the physical models such as the Fermi-Dirac statistics, Auger and Shockley-Read-Hall recombination, and the doping and temperature-dependent mobility model were taken into account in simulations. The single-junction In0.622Ga0.378N (Eg = 1.39 eV solar cell is the optimal structure found. It exhibits, under normalized conditions (AM1.5G, 0.1 W/cm2, and 300 K, the following electrical parameters: Jsc=32.6791 mA/cm2, Voc=0.94091 volts, FF = 86.2343%, and η=26.5056%. It was noticed that the minority carrier lifetime and the surface recombination velocity have an important effect on the solar cell performance. Furthermore, the investigation results show that the In0.622Ga0.378N solar cell efficiency was inversely proportional with the temperature.

Origin of Non-Radiative Voltage Losses in Fullerene-Based Organic Solar Cells

Science.gov (United States)

Benduhn, Johannes; Tvingstedt, Kristofer; Piersimoni, Fortunato; Ullbrich, Sascha; Neher, Dieter; Spoltore, Donato; Vandewal, Koen

The open-circuit voltage of organic solar cells (OSCs) is low as compared to the optical gap of the absorber molecules, indicating high energy losses per absorbed photon. These voltage losses arise only partly due to necessity of an electron transfer event to dissociate the excitons. A large part of these voltage losses is due to recombination of photo-generated charge carriers, including inevitable radiative recombination. In this work, we study the non-radiative recombination losses and we find that they increase when the energy difference between charge transfer (CT) state and ground state decreases. This behavior is in agreement with the \\x9Denergy gap law for non-radiative transition\\x9D, which implies that internal conversion from CT state to ground state is facilitated by skeletal molecular vibrations. This intrinsic loss mechanism, which until now has not been thoroughly considered for OSCs, is different in its nature as compared to the commonly considered inorganic photovoltaic loss mechanisms of defect, surface, and Auger recombination. As a consequence, the theoretical upper limit for the power conversion efficiency of a single junction OSC reduces by 25% as compared to the Shockley-Queisser limit for an optimal optical gap of the main absorber between (1.45-1.65) eV.

Surface chemistry theory and applications

CERN Document Server

Bikerman, J J

2013-01-01

Surface Chemistry Theory and Applications focuses on liquid-gas, liquid-liquid, solid-gas, solid-liquid, and solid-solid surfaces. The book first offers information on liquid-gas surfaces, including surface tension, measurement of surface tension, rate of capillarity rise, capillary attraction, bubble pressure and pore size, and surface tension and temperature. The text then ponders on liquid-liquid and solid-gas surfaces. Discussions focus on surface energy of solids, surface roughness and cleanness, adsorption of gases and vapors, adsorption hysteresis, interfacial tension, and interfacial t

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

Surfaces with Natural Ridges

DEFF Research Database (Denmark)

Brander, David; Markvorsen, Steen

2015-01-01

We discuss surfaces with singularities, both in mathematics and in the real world. For many types of mathematical surface, singularities are natural and can be regarded as part of the surface. The most emblematic example is that of surfaces of constant negative Gauss curvature, all of which...

Surface Forces Apparatus measurements of interactions between rough and reactive calcite surfaces.

Science.gov (United States)

Dziadkowiec, Joanna; Javadi, Shaghayegh; Bratvold, Jon Einar; Nilsen, Ola; Røyne, Anja

2018-05-28

Nm-range forces acting between calcite surfaces in water affect macroscopic properties of carbonate rocks and calcite-based granular materials, and are significantly influenced by calcite surface recrystallization. We suggest that the repulsive mechanical effects related to nm-scale surface recrystallization of calcite in water could be partially responsible for the observed decrease of cohesion in calcitic rocks saturated with water. Using the Surface Forces Apparatus (SFA), we simultaneously followed the calcite reactivity and measured the forces in water in two surface configurations: between two rough calcite surfaces (CC), or between rough calcite and a smooth mica surface (CM). We used nm-scale rough, polycrystalline calcite films prepared by Atomic Layer Deposition (ALD). We measured only repulsive forces in CC in CaCO 3 -saturated water, which was related to roughness and possibly to repulsive hydration effects. Adhesive or repulsive forces were measured in CM in CaCO 3 -saturated water depending on calcite roughness, and the adhesion was likely enhanced by electrostatic effects. The pull-off adhesive force in CM became stronger with time and this increase was correlated with a decrease of roughness at contacts, which parameter could be estimated from the measured force-distance curves. That suggested a progressive increase of real contact areas between the surfaces, caused by gradual pressure-driven deformation of calcite surface asperities during repeated loading-unloading cycles. Reactivity of calcite was affected by mass transport across nm to µm-thick gaps between the surfaces. Major roughening was observed only for the smoothest calcite films, where gaps between two opposing surfaces were nm-thick over µm-sized areas, and led to force of crystallization that could overcome confining pressures of the order of MPa. Any substantial roughening of calcite caused a significant increase of the repulsive mechanical force contribution.

High energy resolution off-resonant X-ray spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Wojciech, Blachucki [Univ. of Fribourg (Switzerland). Dept. of Physics

2015-10-16

This work treats of the high energy resolution off-resonant X-ray spectroscopy (HEROS) method of determining the density of unoccupied electronic states in the vicinity of the absorption edge. HEROS is an alternative to the existing X-ray absorption spectroscopy (XAS) methods and opens the way for new studies not achievable before.

Basement radon entry and stack driven moisture infiltration reduced by active soil depressurization

Science.gov (United States)

C.R. Boardman; Samuel V. Glass

2015-01-01

This case study presents measurements of radon and moisture infiltration from soil gases into the basement of an unoccupied research house in Madison, Wisconsin, over two full years. The basement floor and exterior walls were constructed with preservative-treated lumber and plywood. In addition to continuous radon monitoring, measurements included building air...

Perch availability and ground cover: factors that may constitute ...

African Journals Online (AJOL)

In Succulent Karoe, pale chanting goshawks occupied areas where perch density (16 natural and 122 artificial/25 hal was significantly higher than in unoccupied areas (8 natural and 12 artificial/25 hal. The high proportion of cover formed by natural perches (trees and shrubs; 36%) and the low proportion of open ground ...

On interface dipole layers between C60 and Ag or Au

NARCIS (Netherlands)

Veenstra, Sjoerd; Heeres, A.; Hadziioannou, G.; Sawatzky, G.A.; Jonkman, H.T.

2002-01-01

C60 layers on polycrystalline Ag and Au are studied by photoelectron spectroscopy. At these metal/C60 interfaces an electron transfer occurs from the metal to the lowest unoccupied orbital of C60. We found in the case of the polycrystalline Ag/C60 interface a dipolar layer with its associated

Determination of the electronic density of states near buried interfaces: Application to Co/Cu multilayers

DEFF Research Database (Denmark)

Nilsson, A.; Sthör, J.; Wiell, T.

1996-01-01

High-resolution L(3) x-ray absorption and emission spectra of Co and Cu in Co/Cu multilayers are shown to provide unique information on the occupied and unoccupied density of d states near buried interfaces. The d bands of both Co and Cu interfacial layers are shown to be considerably narrowed...

From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach

NARCIS (Netherlands)

Baerends, E. J.

2017-01-01

It is often stated that the Kohn-Sham occupied-unoccupied gap in both molecules and solids is "wrong". We argue that this is not a correct statement. The KS theory does not allow to interpret the exact KS HOMO-LUMO gap as the fundamental gap (difference (I - A) of electron affinity (A) and

An implementation of core level spectroscopies in a real space Projector Augmented Wave density functional theory code

DEFF Research Database (Denmark)

Ljungberg, M.P.; Mortensen, Jens Jørgen; Pettersson, L.G.M.

2011-01-01

computation of unoccupied states. The absolute energy scale is computed with the Delta Kohn–Sham method which is possible using specific PAW setups for the core-hole states. We show computed spectra for selected test cases (gas phase H2O and bulk diamond) and discuss the dependence on grid spacing and box...

On rationally supported surfaces

DEFF Research Database (Denmark)

Gravesen, Jens; Juttler, B.; Sir, Z.

2008-01-01

We analyze the class of surfaces which are equipped with rational support functions. Any rational support function can be decomposed into a symmetric (even) and an antisymmetric (odd) part. We analyze certain geometric properties of surfaces with odd and even rational support functions....... In particular it is shown that odd rational support functions correspond to those rational surfaces which can be equipped with a linear field of normal vectors, which were discussed by Sampoli et al. (Sampoli, M.L., Peternell, M., Juttler, B., 2006. Rational surfaces with linear normals and their convolutions...... with rational surfaces. Comput. Aided Geom. Design 23, 179-192). As shown recently, this class of surfaces includes non-developable quadratic triangular Bezier surface patches (Lavicka, M., Bastl, B., 2007. Rational hypersurfaces with rational convolutions. Comput. Aided Geom. Design 24, 410426; Peternell, M...

Polaron-Driven Surface Reconstructions

Directory of Open Access Journals (Sweden)

Michele Reticcioli

2017-09-01

Full Text Available Geometric and electronic surface reconstructions determine the physical and chemical properties of surfaces and, consequently, their functionality in applications. The reconstruction of a surface minimizes its surface free energy in otherwise thermodynamically unstable situations, typically caused by dangling bonds, lattice stress, or a divergent surface potential, and it is achieved by a cooperative modification of the atomic and electronic structure. Here, we combined first-principles calculations and surface techniques (scanning tunneling microscopy, non-contact atomic force microscopy, scanning tunneling spectroscopy to report that the repulsion between negatively charged polaronic quasiparticles, formed by the interaction between excess electrons and the lattice phonon field, plays a key role in surface reconstructions. As a paradigmatic example, we explain the (1×1 to (1×2 transition in rutile TiO_{2}(110.

Approximation by Cylinder Surfaces

DEFF Research Database (Denmark)

Randrup, Thomas

1997-01-01

We present a new method for approximation of a given surface by a cylinder surface. It is a constructive geometric method, leading to a monorail representation of the cylinder surface. By use of a weighted Gaussian image of the given surface, we determine a projection plane. In the orthogonal...

Direct detection of near-surface faults by migration of back-scattered surface waves

KAUST Repository

Yu, Han

2014-08-05

We show that diffraction stack migration can be used to estimate the distribution of near-surface faults. The assumption is that near-surface faults generate detectable back-scattered surface waves from impinging surface waves. The processing steps are to isolate the back-scattered surface waves, and then migrate them by diffraction migration using the surface wave velocity as the migration velocity. Instead of summing events along trial quasi-hyperbolas, surface wave migration sums events along trial quasi-linear trajectories that correspond to the moveout of back-scattered surface waves. A deconvolution filter derived from the data can be used to collapse a dispersive arrival into a non-dispersive event. Results with synthetic data and field records validate the feasibility of this method. Applying this method to USArray data or passively recorded exploration data might open new opportunities in mapping tectonic features over the extent of the array.

Effect of Surface Treatment on the Surface Characteristics of AISI 316L Stainless Steel

Science.gov (United States)

Trigwell, Steve; Selvaduray, Guna

2005-01-01

The ability of 316L stainless steel to maintain biocompatibility, which is dependent upon the surface characteristics, is critical to its effectiveness as an implant material. The surfaces of mechanically polished (MP), electropolished (EP) and plasma treated 316L stainless steel coupons were characterized by X-ray Photoelectron Spectroscopy (XPS) and Auger Electron Spectroscopy (AES) for chemical composition, Atomic Force Microscopy for surface roughness, and contact angle measurements for critical surface tension. All surfaces had a Ni concentration that was significantly lower than the bulk concentration of -43%. The Cr content of the surface was increased significantly by electropolishing. The surface roughness was also improved significantly by electropolishing. Plasma treatment had the reverse effect - the surface Cr content was decreased. It was also found that the Cr and Fe in the surface exist in both the oxide and hydroxide states, with the ratios varying according to surface treatment.

Workbench surface editor of brain cortical surface

Science.gov (United States)

Dow, Douglas E.; Nowinski, Wieslaw L.; Serra, Luis

1996-04-01

We have developed a 3D reach-in tool to manually reconstruct 3D cortical surface patches from 2D brain atlas images. The first application of our cortex editor is building 3D functional maps, specifically Brodmann's areas. This tool may also be useful in clinical practice to adjust incorrectly mapped atlas regions due to the deforming effect of lesions. The cortex editor allows a domain expert to control the correlation of control points across slices. Correct correlation has been difficult for 3D reconstruction algorithms because the atlas slices are far apart and because of the complex topology of the cortex which differs so much from slice to slice. Also, higher precision of the resulting surfaces is demanded since these define 3D brain atlas features upon which future stereotactic surgery may be based. The cortex editor described in this paper provides a tool suitable for a domain expert to use in defining the 3D surface of a Brodmann's area.

Surface topography and morphology characterization of PIII irradiated silicon surface

International Nuclear Information System (INIS)

Sharma, Satinder K.; Barthwal, Sumit

2008-01-01

The effect of plasma immersion ion implantation (PIII) treatment on silicon surfaces was investigated by micro-Raman and atomic force microscopy (AFM) technique. The surface damage was given by the implantation of carbon, nitrogen, oxygen and argon ions using an inductively coupled plasma (ICP) source at low pressure. AFM studies show that surface topography of the PIII treated silicon wafers depend on the physical and chemical nature of the implanted species. Micro-Raman spectra indicate that the significant reduction of intensity of Raman peak after PIII treatment. Plasma immersion ion implantation is a non-line-of-sight ion implantation method, which allows 3D treatment of materials. Therefore, PIII based surface modification and plasma immersion ion deposition (PIID) coatings are applied in a wide range of situations.

Adsorption of surface functionalized silica nanoparticles onto mineral surfaces and decane/water interface

International Nuclear Information System (INIS)

Metin, Cigdem O.; Baran, Jimmie R.; Nguyen, Quoc P.

2012-01-01

The adsorption of silica nanoparticles onto representative mineral surfaces and at the decane/water interface was studied. The effects of particle size (the mean diameters from 5 to 75 nm), concentration and surface type on the adsorption were studied in detail. Silica nanoparticles with four different surfaces [unmodified, surface modified with anionic (sulfonate), cationic (quaternary ammonium (quat)) or nonionic (polyethylene glycol (PEG)) surfactant] were used. The zeta potential of these silica nanoparticles ranges from −79.8 to 15.3 mV. The shape of silica particles examined by a Hitachi-S5500 scanning transmission electron microscope (STEM) is quite spherical. The adsorption of all the nanoparticles (unmodified or surface modified) on quartz and calcite surfaces was found to be insignificant. We used interfacial tension (IFT) measurements to investigate the adsorption of silica nanoparticles at the decane/water interface. Unmodified nanoparticles or surface modified ones with sulfonate or quat do not significantly affect the IFT of the decane/water interface. It also does not appear that the particle size or concentration influences the IFT. However, the presence of PEG as a surface modifying material significantly reduces the IFT. The PEG surface modifier alone in an aqueous solution, without the nanoparticles, yields the same IFT reduction for an equivalent PEG concentration as that used for modifying the surface of nanoparticles. Contact angle measurements of a decane droplet on quartz or calcite plate immersed in water (or aqueous nanoparticle dispersion) showed a slight change in the contact angle in the presence of the studied nanoparticles. The results of contact angle measurements are in good agreement with experiments of adsorption of nanoparticles on mineral surfaces or decane/water interface. This study brings new insights into the understanding and modeling of the adsorption of surface-modified silica nanoparticles onto mineral surfaces and

Ruled Laguerre minimal surfaces

KAUST Repository

Skopenkov, Mikhail; Pottmann, Helmut; Grohs, Philipp

2011-01-01

A Laguerre minimal surface is an immersed surface in ℝ 3 being an extremal of the functional ∫ (H 2/K-1)dA. In the present paper, we prove that the only ruled Laguerre minimal surfaces are up to isometry the surfaces ℝ (φλ) = (Aφ, Bφ, Cφ + D cos 2φ

Fabrication of a bionic microstructure on a C/SiC brake lining surface: Positive applications of surface defects for surface wetting control

Science.gov (United States)

Wu, M. L.; Ren, C. Z.; Xu, H. Z.; Zhou, C. L.

2018-05-01

The material removal processes generate interesting surface topographies, unfortunately, that was usually considered to be surface defects. To date, little attention has been devoted to the positive applications of these interesting surface defects resulted from laser ablation to improve C/SiC surface wettability. In this study, the formation mechanism behind surface defects (residual particles) is discussed first. The results showed that the residual particles with various diameters experienced regeneration and migration, causing them to accumulate repeatedly. The effective accumulation of these residual particles with various diameters provides a new method about fabricating bionic microstructures for surface wetting control. The negligible influence of ablation processes on the chemical component of the subsurface was studied by comparing the C-O-Si weight percentage at the C/SiC subsurface. A group of microstructures were fabricated under different laser trace and different laser parameters. Surface wettability experimental results for different types of microstructures were compared. The results showed that the surface wettability increased as the laser scanning speed decreased. The surface wettability increased with the density of the laser scanning trace. We also demonstrated the application of optimized combination of laser parameters and laser trace to simulate a lotus leaf's microstructure on C/SiC surfaces. The parameter selection depends on the specific material properties.

Surface mining

Science.gov (United States)

Robert Leopold; Bruce Rowland; Reed Stalder

1979-01-01

The surface mining process consists of four phases: (1) exploration; (2) development; (3) production; and (4) reclamation. A variety of surface mining methods has been developed, including strip mining, auger, area strip, open pit, dredging, and hydraulic. Sound planning and design techniques are essential to implement alternatives to meet the myriad of laws,...

Estimation of surface absorptivity in laser surface heating process with experimental data

International Nuclear Information System (INIS)

Chen, H-T; Wu, X-Y

2006-01-01

This study applies a hybrid technique of the Laplace transform and finite-difference methods in conjunction with the least-squares method and experimental temperature data inside the test material to predict the unknown surface temperature, heat flux and absorptivity for various surface conditions in the laser surface heating process. In this study, the functional form of the surface temperature is unknown a priori and is assumed to be a function of time before performing the inverse calculation. In addition, the whole time domain is divided into several analysis sub-time intervals and then these unknown estimates on each analysis interval can be predicted. In order to show the accuracy of the present inverse method, comparisons are made among the present estimates, direct results and previous results, showing that the present estimates agree with the direct results for the simulated problem. However, the present estimates of the surface absorptivity deviate slightly from previous estimated results under the assumption of constant thermal properties. The effect of the surface conditions on the surface absorptivity and temperature is not negligible

Surface Modification of α-Fe Metal Particles by Chemical Surface Coating

Institute of Scientific and Technical Information of China (English)

无

2003-01-01

The structure of α-Fe metal magnetic recording particles coated with silane coupling agents have been studied by TEM, FT-IR, EXAFS, Mossbauer. The results show that a close, uniform, firm and ultra thin layer, which is beneficial to the magnetic and chemical stability, has been formed by the cross-linked chemical bond Si-O-Si. And the organic molecule has chemically bonded to the particle surface, which has greatly affected the surface Fe atom electronic structure. Furthermore, the covalent bond between metal particle surface and organic molecule has obvious effect on the near edge structure of the surface Fe atoms.

Couple of biomimetic surfaces with different morphologies for remanufacturing nonuniform wear rail surface

Science.gov (United States)

Sui, Qi; Zhou, Hong; Yang, Lin; Zhang, Haifeng; Feng, Li; Zhang, Peng

2018-02-01

In this work, biomimetic laser treatment was performed on repairing and remanufacturing the nonuniform worn rail surface. The wearing depth distribution of three work regions of a failure rail surface was discussed, and different thickness hardening layers with different microstructure, microhardness and wear resistances were detected from the worm surfaces. Varying wear resistances of the surfaces with different biomimetic morphologies were obtained by biomimetic laser treatments, and the corresponding effect on the lubrication sliding wear of treated and untreated surfaces were studied for comparative study. In addition, the relationship between wear resistance and the spacing of units was also provided, which can lay the important theoretical foundation for avoiding the wear resistance of the serious worn surface is less than that of the slight worn surface in the future practical applications.

Thermodynamics and structure of liquid surfaces investigated directly with surface analytical tools

Energy Technology Data Exchange (ETDEWEB)

Andersson, Gunther [Flinders Univ., Adelaide, SA (Australia). Centre for NanoScale Science and Technology; Morgner, Harald [Leipzig Univ. (Germany). Wilhelm Ostwald Inst. for Physical and Theoretical Chemistry

2017-06-15

Measuring directly the composition, the distribution of constituents as function of the depth and the orientation of molecules at liquid surfaces is essential for determining physicochemical properties of liquid surfaces. While the experimental tools that have been developed for analyzing solid surfaces can in principal be applied to liquid surfaces, it turned out that they had to be adjusted to the particular challenges imposed by liquid samples, e.g. by the unavoidable vapor pressure and by the mobility of the constituting atoms/molecules. In the present work it is shown, how electron spectroscopy and ion scattering spectroscopy have been used for analyzing liquid surfaces. The emphasis of this review is on using the structural information gained for determining the physicochemical properties of liquid surfaces. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Low surface brightness galaxies in the Fornax Cluster: automated galaxy surface photometry

International Nuclear Information System (INIS)

Davies, J.I.; Phillipps, S.; Disney, M.J.

1988-01-01

A sample is presented of low surface brightness galaxies (with extrapolated central surface brightness fainter than 22.0 Bμ) in the Fornax Cluster region which has been measured by the APM machine. Photometric parameters, namely profile shape, scale length, central brightness and total magnitude, are derived for the sample galaxies and correlations between the parameters of low surface brightness dwarf galaxies are discussed, with particular reference to the selection limits. Contrary to previous authors we find no evidence for a luminosity-surface brightness correlation in the sense of lower surface brightness galaxies having lower luminosities and scale sizes. In fact, the present data suggest that it is the galaxies with the largest scale lengths which are more likely to be of very low surface brightness. In addition, the larger scale length galaxies occur preferentially towards the centre of the Cluster. (author)

Structure of stable degeneration of K3 surfaces into pairs of rational elliptic surfaces

Science.gov (United States)

Kimura, Yusuke

2018-03-01

F-theory/heterotic duality is formulated in the stable degeneration limit of a K3 fibration on the F-theory side. In this note, we analyze the structure of the stable degeneration limit. We discuss whether stable degeneration exists for pairs of rational elliptic surfaces. We demonstrate that, when two rational elliptic surfaces have an identical complex structure, stable degeneration always exists. We provide an equation that systematically describes the stable degeneration of a K3 surface into a pair of isomorphic rational elliptic surfaces. When two rational elliptic surfaces have different complex structures, whether their sum glued along a smooth fiber admits deformation to a K3 surface can be determined by studying the structure of the K3 lattice. We investigate the lattice theoretic condition to determine whether a deformation to a K3 surface exists for pairs of extremal rational elliptic surfaces. In addition, we discuss the configurations of singular fibers under stable degeneration. The sum of two isomorphic rational elliptic surfaces glued together admits a deformation to a K3 surface, the singular fibers of which are twice that of the rational elliptic surface. For special situations, singular fibers of the resulting K3 surface collide and they are enhanced to a fiber of another type. Some K3 surfaces become attractive in these situations. We determine the complex structures and the Weierstrass forms of these attractive K3 surfaces. We also deduce the gauge groups in F-theory compactifications on these attractive K3 surfaces times a K3. E 6, E 7, E 8, SU(5), and SO(10) gauge groups arise in these compactifications.

In-situ surface hardening of cast iron by surface layer metallurgy

International Nuclear Information System (INIS)

Fischer, Sebastian F.; Muschna, Stefan; Bührig-Polaczek, Andreas; Bünck, Matthias

2014-01-01

Abrasive wear is a serious problem in many cast iron castings used in industry. To minimize failure and repair of these components, different strategies exist to improve their surface microhardness thus enhancing their wear resistance. However, most of these methods lead to very brittle and/or expensive castings. In the current work a new method for surface hardening is presented which utilizes surface layer metallurgy to generate in-situ a boron-enriched white cast iron surface layer with a high microhardness on a gray cast iron casting. To do this, sand molds are coated with a ferroboron suspension and cast with a cast iron melt. After solidification, a 100–900 µm thick layer of boron-enriched ledeburite is formed on the surface of the casting which produces an increase in the average microhardness from 284 HV 0.1 ±52 HV 0.1 to 505 HV 0.1 ±87 HV 0.1 . Analyses of the samples' core reveal a typical cast iron microstructure which leads to the conclusion that the coating mainly affects the castings' surface. By varying the grain size of the ferroboron powder in the coatings, it is shown that a powder size ≤100 µm is most suitable to create a boron-enriched ledeburite surface layer possessing high hardness values

Radioactive surface contamination monitors

International Nuclear Information System (INIS)

Aoyama, Kei; Minagoshi, Atsushi; Hasegawa, Toru

1994-01-01

To reduce radiation exposure and prevent contamination from spreading, each nuclear power plant has established a radiation controlled area. People and articles out of the controlled area are checked for the surface contamination of radioactive materials with surface contamination monitors. Fuji Electric has repeatedly improved these monitors on the basis of user's needs. This paper outlines typical of a surface contamination monitor, a personal surface contamination monitor, an article surface contamination monitor and a laundry monitor, and the whole-body counter of an internal contamination monitor. (author)

Anodized dental implant surface

Directory of Open Access Journals (Sweden)

Sunil Kumar Mishra

2017-01-01

Full Text Available Purpose: Anodized implants with moderately rough surface were introduced around 2000. Whether these implants enhanced biologic effect to improve the environment for better osseointegration was unclear. The purpose of this article was to review the literature available on anodized surface in terms of their clinical success rate and bone response in patients till now. Materials and Methods: A broad electronic search of MEDLINE and PubMed databases was performed. A focus was made on peer-reviewed dental journals. Only articles related to anodized implants were included. Both animal and human studies were included. Results: The initial search of articles resulted in 581 articles on anodized implants. The initial screening of titles and abstracts resulted in 112 full-text papers; 40 animal studies, 16 studies on cell adhesion and bacterial adhesion onto anodized surfaced implants, and 47 human studies were included. Nine studies, which do not fulfill the inclusion criteria, were excluded. Conclusions: The long-term studies on anodized surface implants do favor the surface, but in most of the studies, anodized surface is compared with that of machined surface, but not with other surfaces commercially available. Anodized surface in terms of clinical success rate in cases of compromised bone and immediately extracted sockets has shown favorable success.

Antibacterial Au nanostructured surfaces

Science.gov (United States)

Wu, Songmei; Zuber, Flavia; Brugger, Juergen; Maniura-Weber, Katharina; Ren, Qun

2016-01-01

We present here a technological platform for engineering Au nanotopographies by templated electrodeposition on antibacterial surfaces. Three different types of nanostructures were fabricated: nanopillars, nanorings and nanonuggets. The nanopillars are the basic structures and are 50 nm in diameter and 100 nm in height. Particular arrangement of the nanopillars in various geometries formed nanorings and nanonuggets. Flat surfaces, rough substrate surfaces, and various nanostructured surfaces were compared for their abilities to attach and kill bacterial cells. Methicillin-resistant Staphylococcus aureus, a Gram-positive bacterial strain responsible for many infections in health care system, was used as the model bacterial strain. It was found that all the Au nanostructures, regardless their shapes, exhibited similar excellent antibacterial properties. A comparison of live cells attached to nanotopographic surfaces showed that the number of live S. aureus cells was flat and rough reference surfaces. Our micro/nanofabrication process is a scalable approach based on cost-efficient self-organization and provides potential for further developing functional surfaces to study the behavior of microbes on nanoscale topographies.We present here a technological platform for engineering Au nanotopographies by templated electrodeposition on antibacterial surfaces. Three different types of nanostructures were fabricated: nanopillars, nanorings and nanonuggets. The nanopillars are the basic structures and are 50 nm in diameter and 100 nm in height. Particular arrangement of the nanopillars in various geometries formed nanorings and nanonuggets. Flat surfaces, rough substrate surfaces, and various nanostructured surfaces were compared for their abilities to attach and kill bacterial cells. Methicillin-resistant Staphylococcus aureus, a Gram-positive bacterial strain responsible for many infections in health care system, was used as the model bacterial strain. It was found that all

Bacterial resistance of self-assembled surfaces using PPOm-b-PSBMAn zwitterionic copolymer - concomitant effects of surface topography and surface chemistry on attachment of live bacteria.

Science.gov (United States)

Hsiao, Sheng-Wen; Venault, Antoine; Yang, Hui-Shan; Chang, Yung

2014-06-01

Three well-defined diblock copolymers made of poly(sulfobetaine methacrylate) (poly(SBMA)) and poly(propylene oxide) (PPO) groups were synthesized by atom transfer radical polymerization (ATRP) method. They were physically adsorbed onto three types of surfaces having different topography, including smooth flat surface, convex surface, and indented surface. Chemical state of surfaces was characterized by XPS while the various topographies were examined by SEM and AFM. Hydrophilicity of surfaces was dependent on both the surface chemistry and the surface topography, suggesting that orientation of copolymer brushes can be tuned in the design of surfaces aimed at resisting bacterial attachment. Escherichia coli, Staphylococcus epidermidis, Streptococcus mutans and Escherichia coli with green fluorescent protein (E. coli GFP) were used in bacterial tests to assess the resistance to bacterial attachment of poly(SBMA)-covered surfaces. Results highlighted a drastic improvement of resistance to bacterial adhesion with the increasing of poly(SBMA) to PPO ratio, as well as an important effect of surface topography. The chemical effect was directly related to the length of the hydrophilic moieties. When longer, more water could be entrapped, leading to improved anti-bacterial properties. The physical effect impacted on the orientation of the copolymer brushes, as well as on the surface contact area available. Convex surfaces as well as indented surfaces wafer presented the best resistance to bacterial adhesion. Indeed, bacterial attachment was more importantly reduced on these surfaces compared with smooth surfaces. It was explained by the non-orthogonal orientation of copolymer brushes, resulting in a more efficient surface coverage of zwitterionic molecules. This work suggests that not only the control of surface chemistry is essential in the preparation of surfaces resisting bacterial attachment, but also the control of surface topography and orientation of antifouling

Inclusion of Solar Elevation Angle in Land Surface Albedo Parameterization Over Bare Soil Surface.

Science.gov (United States)

Zheng, Zhiyuan; Wei, Zhigang; Wen, Zhiping; Dong, Wenjie; Li, Zhenchao; Wen, Xiaohang; Zhu, Xian; Ji, Dong; Chen, Chen; Yan, Dongdong

2017-12-01

Land surface albedo is a significant parameter for maintaining a balance in surface energy. It is also an important parameter of bare soil surface albedo for developing land surface process models that accurately reflect diurnal variation characteristics and the mechanism behind the solar spectral radiation albedo on bare soil surfaces and for understanding the relationships between climate factors and spectral radiation albedo. Using a data set of field observations, we conducted experiments to analyze the variation characteristics of land surface solar spectral radiation and the corresponding albedo over a typical Gobi bare soil underlying surface and to investigate the relationships between the land surface solar spectral radiation albedo, solar elevation angle, and soil moisture. Based on both solar elevation angle and soil moisture measurements simultaneously, we propose a new two-factor parameterization scheme for spectral radiation albedo over bare soil underlying surfaces. The results of numerical simulation experiments show that the new parameterization scheme can more accurately depict the diurnal variation characteristics of bare soil surface albedo than the previous schemes. Solar elevation angle is one of the most important factors for parameterizing bare soil surface albedo and must be considered in the parameterization scheme, especially in arid and semiarid areas with low soil moisture content. This study reveals the characteristics and mechanism of the diurnal variation of bare soil surface solar spectral radiation albedo and is helpful in developing land surface process models, weather models, and climate models.

Iron oxide surfaces

Science.gov (United States)

Parkinson, Gareth S.

2016-03-01

The current status of knowledge regarding the surfaces of the iron oxides, magnetite (Fe3O4), maghemite (γ-Fe2O3), haematite (α-Fe2O3), and wüstite (Fe1-xO) is reviewed. The paper starts with a summary of applications where iron oxide surfaces play a major role, including corrosion, catalysis, spintronics, magnetic nanoparticles (MNPs), biomedicine, photoelectrochemical water splitting and groundwater remediation. The bulk structure and properties are then briefly presented; each compound is based on a close-packed anion lattice, with a different distribution and oxidation state of the Fe cations in interstitial sites. The bulk defect chemistry is dominated by cation vacancies and interstitials (not oxygen vacancies) and this provides the context to understand iron oxide surfaces, which represent the front line in reduction and oxidation processes. Fe diffuses in and out from the bulk in response to the O2 chemical potential, forming sometimes complex intermediate phases at the surface. For example, α-Fe2O3 adopts Fe3O4-like surfaces in reducing conditions, and Fe3O4 adopts Fe1-xO-like structures in further reducing conditions still. It is argued that known bulk defect structures are an excellent starting point in building models for iron oxide surfaces. The atomic-scale structure of the low-index surfaces of iron oxides is the major focus of this review. Fe3O4 is the most studied iron oxide in surface science, primarily because its stability range corresponds nicely to the ultra-high vacuum environment. It is also an electrical conductor, which makes it straightforward to study with the most commonly used surface science methods such as photoemission spectroscopies (XPS, UPS) and scanning tunneling microscopy (STM). The impact of the surfaces on the measurement of bulk properties such as magnetism, the Verwey transition and the (predicted) half-metallicity is discussed. The best understood iron oxide surface at present is probably Fe3O4(100); the structure is

Mostly surfaces

CERN Document Server

Schwartz, Richard Evan

2011-01-01

This book presents a number of topics related to surfaces, such as Euclidean, spherical and hyperbolic geometry, the fundamental group, universal covering surfaces, Riemannian manifolds, the Gauss-Bonnet Theorem, and the Riemann mapping theorem. The main idea is to get to some interesting mathematics without too much formality. The book also includes some material only tangentially related to surfaces, such as the Cauchy Rigidity Theorem, the Dehn Dissection Theorem, and the Banach-Tarski Theorem. The goal of the book is to present a tapestry of ideas from various areas of mathematics in a clear and rigorous yet informal and friendly way. Prerequisites include undergraduate courses in real analysis and in linear algebra, and some knowledge of complex analysis.

Surface mobilities on solid materials

International Nuclear Information System (INIS)

Binh, V.T.

1983-01-01

This book constitutes the proceedings of the NATO Advanced Study Institute on Surface Mobilities on Solid Materials held in France in 1981. The goal of the two-week meeting was to review up-to-date knowledge on surface diffusion, both theoretical and experimental, and to highlight those areas in which much more knowledge needs to be accumulated. Topics include theoretical aspects of surface diffusion (e.g., microscopic theories of D at zero coverage; statistical mechanical models and surface diffusion); surface diffusion at the atomic level (e.g., FIM studies of surface migration of single adatoms and diatomic clusters; field emission studies of surface diffusion of adsorbates); foreign adsorbate mass transport; self-diffusion mass transport (e.g., different driving forces for the matter transport along surfaces; measurements of the morphological evolution of tips); the role of surface diffusion in some fundamental and applied sciences (e.g. adatomadatom pair interactions and adlayer superstructure formation; surface mobility in chemical reactions and catalysis); and recent works on surface diffusion (e.g., preliminary results on surface self-diffusion measurements on nickel and chromium tips)

Effect of surface parameter of interband surface mode frequencies of finite diatomic chain

International Nuclear Information System (INIS)

Puszkarski, H.

1982-07-01

The surface modes of a finite diatomic chain of alternating atoms (M 1 not= M 2 ) are investigated. The surface force constants are assumed to differ from the bulk ones, with the resulting surface parameter a-tilde identical on both ends of the chain. Criteria, governing the existence of interband surface (IBS) modes with frequencies lying in the forbidden gap between acoustical and optical bulk bands for natural (a = 1) as well as non-natural (a not= 1) surface defect, are analysed by the difference equation method. It is found that the IBS modes localize, depending on the value of the surface parameter a, either at the surface of lighter atoms (if a-tilde is positive), or at that of heavier atoms (if a-tilde is negative). Two, one of no IBS modes are found to exist in the chain depending on the relation between the mass ratio and surface parameter - quantities on which the surface localization increment t-tilde depends. If two modes are present (one acoustical and the other optical), their frequencies are disposed symmetrically with respect to the middle of the forbidden gap, provided the surface defect is natural, or asymmetrically - if it is other than natural. If the localization of the IBS mode exceeds a well defined critical value tsub(c), the mode frequency becomes complex, indicating that the mode undergoes a damping. A comparison of the present results and those obtained by Wallis for the diatomic chain with natural surface defect is also given. (author)

Surface-stabilized gold nanocatalysts

Science.gov (United States)

Dai, Sheng [Knoxville, TN; Yan, Wenfu [Oak Ridge, TN

2009-12-08

A surface-stabilized gold nanocatalyst includes a solid support having stabilizing surfaces for supporting gold nanoparticles, and a plurality of gold nanoparticles having an average particle size of less than 8 nm disposed on the stabilizing surfaces. The surface-stabilized gold nanocatalyst provides enhanced stability, such as at high temperature under oxygen containing environments. In one embodiment, the solid support is a multi-layer support comprising at least a first layer having a second layer providing the stabilizing surfaces disposed thereon, the first and second layer being chemically distinct.

Calcium impurity as a source of non-radiative recombination in (In,Ga)N layers grown by molecular beam epitaxy

KAUST Repository

Young, E. C.; Grandjean, N.; Mates, T. E.; Speck, J. S.

2016-01-01

Ca as an unintentional impurity has been investigated in III-nitride layers grown by molecular beam epitaxy (MBE). It is found that Ca originates from the substrate surface, even if careful cleaning and rinsing procedures are applied. The initial Ca surface coverage is ∼1012 cm−2, which is consistent with previous reports on GaAs and silicon wafers. At the onset of growth, the Ca species segregates at the growth front while incorporating at low levels. The incorporation rate is strongly temperature dependent. It is about 0.03% at 820 °C and increases by two orders of magnitude when the temperature is reduced to 600 °C, which is the typical growth temperature for InGaN alloy. Consequently, [Ca] is as high as 1018 cm−3 in InGaN/GaN quantum well structures. Such a huge concentration might be detrimental for the efficiency of light emitting diodes (LEDs) if one considers that Ca is potentially a source of Shockley-Read-Hall (SRH) defects. We thus developed a specific growth strategy to reduce [Ca] in the MBE grown LEDs, which consisted of burying Ca in a low temperature InGaN/GaN superlattice (SL) before the growth of the active region. Finally, two LED samples with and without an SL were fabricated. An increase in the output power by one order of magnitude was achieved when Ca was reduced in the LED active region, providing evidence for the role of Ca in the SRH recombination.

Calcium impurity as a source of non-radiative recombination in (In,Ga)N layers grown by molecular beam epitaxy

KAUST Repository

Young, E. C.

2016-11-23

Ca as an unintentional impurity has been investigated in III-nitride layers grown by molecular beam epitaxy (MBE). It is found that Ca originates from the substrate surface, even if careful cleaning and rinsing procedures are applied. The initial Ca surface coverage is ∼1012 cm−2, which is consistent with previous reports on GaAs and silicon wafers. At the onset of growth, the Ca species segregates at the growth front while incorporating at low levels. The incorporation rate is strongly temperature dependent. It is about 0.03% at 820 °C and increases by two orders of magnitude when the temperature is reduced to 600 °C, which is the typical growth temperature for InGaN alloy. Consequently, [Ca] is as high as 1018 cm−3 in InGaN/GaN quantum well structures. Such a huge concentration might be detrimental for the efficiency of light emitting diodes (LEDs) if one considers that Ca is potentially a source of Shockley-Read-Hall (SRH) defects. We thus developed a specific growth strategy to reduce [Ca] in the MBE grown LEDs, which consisted of burying Ca in a low temperature InGaN/GaN superlattice (SL) before the growth of the active region. Finally, two LED samples with and without an SL were fabricated. An increase in the output power by one order of magnitude was achieved when Ca was reduced in the LED active region, providing evidence for the role of Ca in the SRH recombination.

Nano- and Micro-Scale Oxidative Patterning of Titanium Implant Surfaces for Improved Surface Wettability.

Science.gov (United States)

Kim, In-hye; Son, Jun Sik; Choi, Seok Hwa; Kim, Kyo-han; Kwon, Tae-yub

2016-02-01

A simple and scalable surface modification treatment is demonstrated, in which nano- and microscale features are introduced into the surface of titanium (Ti) substrates by means of a novel and eco-friendly oxidative aqueous solution composed of hydrogen peroxide (H202) and sodium bicarbonate (NaHCO3). By immersing mirror-polished Ti discs in an aqueous mixture of 30 wt% H2O2/5 wt% NaHCO3 at 23 +/- 3 degrees C for 4 h, it was confirmed that this mixture is capable of generating microscale topographies on Ti surfaces. It also simultaneously formed nanochannels that were regularly arranged in a comb-like pattern on the Ti surface, thus forming a hierarchical surface structure. Further, these nano/micro-textured Ti surfaces showed great surface roughness and excellent wettability when compared with control Ti surfaces. This study demonstrates that a H2O2/NaHCO3 mixture can be effectively utilized to create reproducible nano/microscale topographies on Ti implant surfaces, thus providing an economical new oxidative solution that may be used effectively and safely as a Ti surface modification treatment.

Development of a thermal control algorithm using artificial neural network models for improved thermal comfort and energy efficiency in accommodation buildings

International Nuclear Information System (INIS)

Moon, Jin Woo; Jung, Sung Kwon

2016-01-01

Highlights: • An ANN model for predicting optimal start moment of the cooling system was developed. • An ANN model for predicting the amount of cooling energy consumption was developed. • An optimal control algorithm was developed employing two ANN models. • The algorithm showed the advanced thermal comfort and energy efficiency. - Abstract: The aim of this study was to develop a control algorithm to demonstrate the improved thermal comfort and building energy efficiency of accommodation buildings in the cooling season. For this, two artificial neural network (ANN)-based predictive and adaptive models were developed and employed in the algorithm. One model predicted the cooling energy consumption during the unoccupied period for different setback temperatures and the other predicted the time required for restoring current indoor temperature to the normal set-point temperature. Using numerical simulation methods, the prediction accuracy of the two ANN models and the performance of the algorithm were tested. Through the test result analysis, the two ANN models showed their prediction accuracy with an acceptable error rate when applied in the control algorithm. In addition, the two ANN models based algorithm can be used to provide a more comfortable and energy efficient indoor thermal environment than the two conventional control methods, which respectively employed a fixed set-point temperature for the entire day and a setback temperature during the unoccupied period. Therefore, the operating range was 23–26 °C during the occupied period and 25–28 °C during the unoccupied period. Based on the analysis, it can be concluded that the optimal algorithm with two predictive and adaptive ANN models can be used to design a more comfortable and energy efficient indoor thermal environment for accommodation buildings in a comprehensive manner.

Modification of Surface Energy via Direct Laser Ablative Surface Patterning

Science.gov (United States)

Wohl, Christopher J., Jr. (Inventor); Belcher, Marcus A. (Inventor); Connell, John W. (Inventor); Hopkins, John W. (Inventor)

2015-01-01

Surface energy of a substrate is changed without the need for any template, mask, or additional coating medium applied to the substrate. At least one beam of energy directly ablates a substrate surface to form a predefined topographical pattern at the surface. Each beam of energy has a width of approximately 25 micrometers and an energy of approximately 1-500 microJoules. Features in the topographical pattern have a width of approximately 1-500 micrometers and a height of approximately 1.4-100 micrometers.

Bio-Inspired Functional Surfaces Based on Laser-Induced Periodic Surface Structures.

Science.gov (United States)

Müller, Frank A; Kunz, Clemens; Gräf, Stephan

2016-06-15

Nature developed numerous solutions to solve various technical problems related to material surfaces by combining the physico-chemical properties of a material with periodically aligned micro/nanostructures in a sophisticated manner. The utilization of ultra-short pulsed lasers allows mimicking numerous of these features by generating laser-induced periodic surface structures (LIPSS). In this review paper, we describe the physical background of LIPSS generation as well as the physical principles of surface related phenomena like wettability, reflectivity, and friction. Then we introduce several biological examples including e.g., lotus leafs, springtails, dessert beetles, moth eyes, butterfly wings, weevils, sharks, pangolins, and snakes to illustrate how nature solves technical problems, and we give a comprehensive overview of recent achievements related to the utilization of LIPSS to generate superhydrophobic, anti-reflective, colored, and drag resistant surfaces. Finally, we conclude with some future developments and perspectives related to forthcoming applications of LIPSS-based surfaces.

Electronic Structure from Iron L-edge Spectroscopy : An Example of Spin Transition Evidenced by Soft X-ray Absorption Spectroscopy

NARCIS (Netherlands)

Cartier dit Moulin, Ch.; Flank, A.M.; Rudolf, P.; Chen, C.T.

1993-01-01

Soft X-ray Absorption Spectroscopy at the transition metal L2,3 edges provides information about the 3d unoccupied states by dipole allowed transitions. We have recorded iron L2,3 edges in order to follow the reversible thermal spin interconversion (S=2 S=0) of the Fe(II)(o-phenantroline)2(NCS)2.

Hardness and excitation energy

Indian Academy of Sciences (India)

It is shown that the first excitation energy can be given by the Kohn-Sham hardness (i.e. the energy difference of the ground-state lowest unoccupied and highest occupied levels) plus an extra term coming from the partial derivative of the ensemble exchange-correlation energy with respect to the weighting factor in the ...

Characteristics of coastal sage scrub in relation to fire history and use by California gnatcatchers

Science.gov (United States)

Jan L. Beyers; Ginger C. Pena

1995-01-01

Abstract: Plant cover and vegetation structure were examined at two inland coastal sage scrub sites differing in fire history and use by California gnatcatchers. Salvia mellifera and Eriogonum fasciculatum dominated one site; shrub cover on gnatcatcher occupied plots averaged 50 percent greater than on unoccupied plots. At the other site, gnatcatcher-occupied plots had...

Cryogenic Selective Surfaces

Data.gov (United States)

National Aeronautics and Space Administration — Selective surfaces have wavelength dependent emissivity/absorption. These surfaces can be designed to reflect solar radiation, while maximizing infrared emittance,...

Lubrication of oral surfaces by food emulsions: the importance of surface characteristics

NARCIS (Netherlands)

Hoog, de E.H.A.; Prinz, J.F.; Huntjens, L.; Dresselhuis, D.M.; Aken, van G.A.

2006-01-01

The friction between surfaces in relative motion lubricated by food emulsions has been measured. Different types of surfaces were tested, including metal, glass, rubber, and mucosal surfaces (pig tongue and pig esophagus). We demonstrate that the load-dependent behavior of the coefficient of kinetic

Lubrication of oral surfaces by food emulsions: The importance of surface characteristics

NARCIS (Netherlands)

Hoog, E.H.A. de; Prinz, J.F.; Huntjens, L.; Dresselhuis, D.M.; Aken, G.A. van

2006-01-01

The friction between surfaces in relative motion lubricated by food emulsions has been measured. Different types of surfaces were tested, including metal, glass, rubber, and mucosal surfaces (pig tongue and pig esophagus). We demonstrate that the load-dependent behavior of the coefficient of kinetic

A Lithium-ion Battery Using Partially Lithiated Graphite Anode and Amphi-redox LiMn2O4 Cathode.

Science.gov (United States)

Jeon, Yuju; Noh, Hyun Kuk; Song, Hyun-Kon

2017-11-01

Delithiation followed by lithiation of Li + -occupied (n-type) tetrahedral sites of cubic LiMn 2 O 4 spinel (LMO) at ~4 [Formula: see text] (delivering ~100 mAh g LMO -1 ) has been used for energy storage by lithium ion batteries (LIBs). In this work, we utilized unoccupied (p-type) octahedral sites of LMO available for lithiation at ~3 [Formula: see text] (delivering additional ~100 mAh g LMO -1 ) that have never been used for LIBs in full-cell configuration. The whole capacity of amphi-redox LMO, including both oxidizable n-type and reducible p-type redox sites, at ~200 mAh g LMO -1 was realized by using the reactions both at 4 [Formula: see text] and 3 [Formula: see text]. Durable reversibility of the 3 V reaction was achieved by graphene-wrapping LMO nanoparticles (LMO@Gn). Prelithiated graphite (Li n C 6 , n < 1) was used as anodes to lithiate the unoccupied octahedral sites of LMO for the 3 V reaction.

Molecular heterojunctions of oligo(phenylene ethynylene)s with linear to cruciform framework

DEFF Research Database (Denmark)

Wei, Zhongming; Hansen, Tim; Santella, Marco

2015-01-01

Electrical transport properties of molecular junctions are fundamentally affected by the energy alignment between molecular frontier orbitals (highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO)) and Fermi level (or work function) of electrode metals. Dithiaful......Electrical transport properties of molecular junctions are fundamentally affected by the energy alignment between molecular frontier orbitals (highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO)) and Fermi level (or work function) of electrode metals......-tetrathiafulvalene (TTF) can form good self-assembled monolayers (SAMs) on Au substrates. Molecular heterojunctions based on these SAMs are investigated using conducting probe-atomic force microscopy with different tips (Ag, Au, and Pt) and Fermi levels. The calibrated conductance values follow the sequence OPE3-TTF...... > OPE3-DTF > OPE3 irrespective of the tip metal. Rectification properties (or diode behavior) are observed in case of the Ag tip for which the work function is furthest from the HOMO levels of the OPE3s. Quantum chemical calculations of the transmission qualitatively agree with the experimental data...

Erosion of surface and near surface disposal facilities

International Nuclear Information System (INIS)

1988-06-01

A literature search was undertaken to identify existing data and analytical procedures regarding the processes of gully erosion. The applicability of the available information to the problems of gully erosion potential at surface and near surface disposal sites is evaluated. It is concluded that the existing knowledge regarding gully erosion is insufficient to develop procedures to ensure the long-term stability of disposal sites. Recommendations for further research are presented. 46 refs

Surface-enhanced Raman Spectroscopy of Ethephone Adsorbed on Silver Surface

International Nuclear Information System (INIS)

Lee, Chul Jae; Kim, Hee Jin; Karim, Mohammad Rezaul; Lee, Mu Sang

2006-01-01

We investigated the Surface-enhanced Raman Spectroscopy (SERS) spectrum of ethephone (2- chloroethylphosphonic acid). We observed significant signals in the ordinary Raman spectrum for solid-state ethephone as well as when it was adsorbed on a colloidal silver surface, strong vibrational signals were obtained at a very low concentration. The SERS spectra were obtained by silver colloids that were prepared by the γ - irradiation method. The influence of pH and the influence of anion (Cl - , Br - , I - ) on the adsorption orientation were investigated. Two different adsorption mechanisms were deduced, depending on the experimental conditions. The chlorine atom or the chlorine and two oxygen atoms were adsorbed on the colloidal silver surface. Among halide ions, Br - and I - were more strongly adsorbed on the colloidal silver surfaces. As a result, the adsorption of ethephone was less effective due to their steric hinderance

Hot Surface Ignition

OpenAIRE

Tursyn, Yerbatyr; Goyal, Vikrant; Benhidjeb-Carayon, Alicia; Simmons, Richard; Meyer, Scott; Gore, Jay P.

2015-01-01

Undesirable hot surface ignition of flammable liquids is one of the hazards in ground and air transportation vehicles, which primarily occurs in the engine compartment. In order to evaluate the safety and sustainability of candidate replacement fuels with respect to hot surface ignition, a baseline low lead fuel (Avgas 100 LL) and four experimental unleaded aviation fuels recommended for reciprocating aviation engines were considered. In addition, hot surface ignition properties of the gas tu...

Characteristics of Turbulent Airflow Deduced from Rapid Surface Thermal Fluctuations: An Infrared Surface Anemometer

Science.gov (United States)

Aminzadeh, Milad; Breitenstein, Daniel; Or, Dani

2017-12-01

The intermittent nature of turbulent airflow interacting with the surface is readily observable in fluctuations of the surface temperature resulting from the thermal imprints of eddies sweeping the surface. Rapid infrared thermography has recently been used to quantify characteristics of the near-surface turbulent airflow interacting with the evaporating surfaces. We aim to extend this technique by using single-point rapid infrared measurements to quantify properties of a turbulent flow, including surface exchange processes, with a view towards the development of an infrared surface anemometer. The parameters for the surface-eddy renewal (α and β ) are inferred from infrared measurements of a single-point on the surface of a heat plate placed in a wind tunnel with prescribed wind speeds and constant mean temperatures of the surface. Thermally-deduced parameters are in agreement with values obtained from standard three-dimensional ultrasonic anemometer measurements close to the plate surface (e.g., α = 3 and β = 1/26 (ms)^{-1} for the infrared, and α = 3 and β = 1/19 (ms)^{-1} for the sonic-anemometer measurements). The infrared-based turbulence parameters provide new insights into the role of surface temperature and buoyancy on the inherent characteristics of interacting eddies. The link between the eddy-spectrum shape parameter α and the infrared window size representing the infrared field of view is investigated. The results resemble the effect of the sampling height above the ground in sonic anemometer measurements, which enables the detection of larger eddies with higher values of α . The physical basis and tests of the proposed method support the potential for remote quantification of the near-surface momentum field, as well as scalar-flux measurements in the immediate vicinity of the surface.

Impact of initial surface parameters on the final quality of laser micro-polished surfaces

Science.gov (United States)

Chow, Michael; Bordatchev, Evgueni V.; Knopf, George K.

2012-03-01

Laser micro-polishing (LμP) is a new laser-based microfabrication technology for improving surface quality during a finishing operation and for producing parts and surfaces with near-optical surface quality. The LμP process uses low power laser energy to melt a thin layer of material on the previously machined surface. The polishing effect is achieved as the molten material in the laser-material interaction zone flows from the elevated regions to the local minimum due to surface tension. This flow of molten material then forms a thin ultra-smooth layer on the top surface. The LμP is a complex thermo-dynamic process where the melting, flow and redistribution of molten material is significantly influenced by a variety of process parameters related to the laser, the travel motions and the material. The goal of this study is to analyze the impact of initial surface parameters on the final surface quality. Ball-end micromilling was used for preparing initial surface of samples from H13 tool steel that were polished using a Q-switched Nd:YAG laser. The height and width of micromilled scallops (waviness) were identified as dominant parameter affecting the quality of the LμPed surface. By adjusting process parameters, the Ra value of a surface, having a waviness period of 33 μm and a peak-to-valley value of 5.9 μm, was reduced from 499 nm to 301 nm, improving the final surface quality by 39.7%.

Mirror reactor surface study

Energy Technology Data Exchange (ETDEWEB)

Hunt, A. L.; Damm, C. C.; Futch, A. H.; Hiskes, J. R.; Meisenheimer, R. G.; Moir, R. W.; Simonen, T. C.; Stallard, B. W.; Taylor, C. E.

1976-09-01

A general survey is presented of surface-related phenomena associated with the following mirror reactor elements: plasma first wall, ion sources, neutral beams, director converters, vacuum systems, and plasma diagnostics. A discussion of surface phenomena in possible abnormal reactor operation is included. Several studies which appear to merit immediate attention and which are essential to the development of mirror reactors are abstracted from the list of recommended areas for surface work. The appendix contains a discussion of the fundamentals of particle/surface interactions. The interactions surveyed are backscattering, thermal desorption, sputtering, diffusion, particle ranges in solids, and surface spectroscopic methods. A bibliography lists references in a number of categories pertinent to mirror reactors. Several complete published and unpublished reports on surface aspects of current mirror plasma experiments and reactor developments are also included.

Mirror reactor surface study

International Nuclear Information System (INIS)

Hunt, A.L.; Damm, C.C.; Futch, A.H.; Hiskes, J.R.; Meisenheimer, R.G.; Moir, R.W.; Simonen, T.C.; Stallard, B.W.; Taylor, C.E.

1976-01-01

A general survey is presented of surface-related phenomena associated with the following mirror reactor elements: plasma first wall, ion sources, neutral beams, director converters, vacuum systems, and plasma diagnostics. A discussion of surface phenomena in possible abnormal reactor operation is included. Several studies which appear to merit immediate attention and which are essential to the development of mirror reactors are abstracted from the list of recommended areas for surface work. The appendix contains a discussion of the fundamentals of particle/surface interactions. The interactions surveyed are backscattering, thermal desorption, sputtering, diffusion, particle ranges in solids, and surface spectroscopic methods. A bibliography lists references in a number of categories pertinent to mirror reactors. Several complete published and unpublished reports on surface aspects of current mirror plasma experiments and reactor developments are also included

Inkjet printing for direct micropatterning of a superhydrophobic surface: Toward biomimetic fog harvesting surfaces

KAUST Repository

Zhang, Lianbin

2015-01-01

The preparation of biomimetic superhydrophobic surfaces with hydrophilic micro-sized patterns is highly desirable, but a one-step, mask-free method to produce such surfaces has not previously been reported. We have developed a direct method to produce superhydrophilic micropatterns on superhydrophobic surfaces based on inkjet printing technology. This work was inspired by the efficient fog-harvesting behavior of Stenocara beetles in the Namib Desert. A mussel-inspired ink consisting of an optimized solution of dopamine was applied directly by inkjet printing to superhydrophobic surfaces. Stable Wenzel\\'s microdroplets of the dopamine solution with well-defined micropatterns were obtained on these surfaces. Superhydrophilic micropatterns with well-controlled dimensions were then readily achieved on the superhydrophobic surfaces by the formation of polydopamine via in situ polymerization. The micropatterned superhydrophobic surfaces prepared by this inkjet printing method showed enhanced water collection efficiency compared with uniform superhydrophilic and superhydrophobic surfaces. This method can be used for the facile large-scale patterning of superhydrophobic surfaces with high precision and superior pattern stability and is therefore a key step toward patterning superhydrophobic surfaces for practical applications. This journal is

Surface characterization

Science.gov (United States)

Mandla A. Tshabalala

2005-01-01

Surface properties of wood play an important role when wood is used or processed into different commodities such as siding, joinery, textiles, paper, sorption media or wood composites. Thus, for example, the quality and durability of a wood coating are determined by the surface properties of the wood and the coating. The same is true for wood composites, as the...

Bio-Inspired Functional Surfaces Based on Laser-Induced Periodic Surface Structures

Directory of Open Access Journals (Sweden)

Frank A. Müller

2016-06-01

Full Text Available Nature developed numerous solutions to solve various technical problems related to material surfaces by combining the physico-chemical properties of a material with periodically aligned micro/nanostructures in a sophisticated manner. The utilization of ultra-short pulsed lasers allows mimicking numerous of these features by generating laser-induced periodic surface structures (LIPSS. In this review paper, we describe the physical background of LIPSS generation as well as the physical principles of surface related phenomena like wettability, reflectivity, and friction. Then we introduce several biological examples including e.g., lotus leafs, springtails, dessert beetles, moth eyes, butterfly wings, weevils, sharks, pangolins, and snakes to illustrate how nature solves technical problems, and we give a comprehensive overview of recent achievements related to the utilization of LIPSS to generate superhydrophobic, anti-reflective, colored, and drag resistant surfaces. Finally, we conclude with some future developments and perspectives related to forthcoming applications of LIPSS-based surfaces.

EDITORIAL: Molecular switches at surfaces Molecular switches at surfaces

Science.gov (United States)

Weinelt, Martin; von Oppen, Felix

2012-10-01

In nature, molecules exploit interaction with their environment to realize complex functionalities on the nanometer length scale. Physical, chemical and/or biological specificity is frequently achieved by the switching of molecules between microscopically different states. Paradigmatic examples are the energy production in proton pumps of bacteria or the signal conversion in human vision, which rely on switching molecules between different configurations or conformations by external stimuli. The remarkable reproducibility and unparalleled fatigue resistance of these natural processes makes it highly desirable to emulate nature and develop artificial systems with molecular functionalities. A promising avenue towards this goal is to anchor the molecular switches at surfaces, offering new pathways to control their functional properties, to apply electrical contacts, or to integrate switches into larger systems. Anchoring at surfaces allows one to access the full range from individual molecular switches to self-assembled monolayers of well-defined geometry and to customize the coupling between molecules and substrate or between adsorbed molecules. Progress in this field requires both synthesis and preparation of appropriate molecular systems and control over suitable external stimuli, such as light, heat, or electrical currents. To optimize switching and generate function, it is essential to unravel the geometric structure, the electronic properties and the dynamic interactions of the molecular switches on surfaces. This special section, Molecular Switches at Surfaces, collects 17 contributions describing different aspects of this research field. They analyze elementary processes, both in single molecules and in ensembles of molecules, which involve molecular switching and concomitant changes of optical, electronic, or magnetic properties. Two topical reviews summarize the current status, including both challenges and achievements in the field of molecular switches on

Topographic characterization of glazed surfaces

International Nuclear Information System (INIS)

Froeberg, Linda; Hupa, Leena

2008-01-01

Detailed characterization of surface microstructure, i.e. phase composition and surface geometry, has become an important criterion of glazed ceramics. Topographic characterization is an important parameter in, e.g. estimating the influence of additional films on the average roughness of a surface. Also, the microscaled and nanoscaled roughnesses correlate with the cleanability and the self-cleaning properties of the surfaces. In this work the surface geometry of several matte glazes were described by topography and roughness as given by whitelight confocal microscopy and atomic force microscopy. Different measuring parameters were compared to justify the usefulness of the techniques in giving a comprehensive description of the surface microstructure. The results suggest that confocal microscopy is well suited for giving reliable topographical parameters for matte surfaces with microscaled crystals in the surfaces. Atomic force microscopy was better suited for smooth surfaces or for describing the local topographic parameters of closely limited areas, e.g. the surroundings of separate crystals in the surface

Topographic characterization of glazed surfaces

Energy Technology Data Exchange (ETDEWEB)

Froeberg, Linda [Process Chemistry Centre, Abo Akademi University, FI-20500 Turku (Finland)], E-mail: lfroberg@abo.fi; Hupa, Leena [Process Chemistry Centre, Abo Akademi University, FI-20500 Turku (Finland)

2008-01-15

Detailed characterization of surface microstructure, i.e. phase composition and surface geometry, has become an important criterion of glazed ceramics. Topographic characterization is an important parameter in, e.g. estimating the influence of additional films on the average roughness of a surface. Also, the microscaled and nanoscaled roughnesses correlate with the cleanability and the self-cleaning properties of the surfaces. In this work the surface geometry of several matte glazes were described by topography and roughness as given by whitelight confocal microscopy and atomic force microscopy. Different measuring parameters were compared to justify the usefulness of the techniques in giving a comprehensive description of the surface microstructure. The results suggest that confocal microscopy is well suited for giving reliable topographical parameters for matte surfaces with microscaled crystals in the surfaces. Atomic force microscopy was better suited for smooth surfaces or for describing the local topographic parameters of closely limited areas, e.g. the surroundings of separate crystals in the surface.

Controlling the surface photovoltage on WSe2 by surface chemical modification

Science.gov (United States)

Liu, Ro-Ya; Ozawa, Kenichi; Terashima, Naoya; Natsui, Yuto; Feng, Baojie; Ito, Suguru; Chen, Wei-Chuan; Cheng, Cheng-Maw; Yamamoto, Susumu; Kato, Hiroo; Chiang, Tai-Chang; Matsuda, Iwao

2018-05-01

The surface photovoltage (SPV) effect is key to the development of opto-electronic devices such as solar-cells and photo-detectors. For the prototypical transition metal dichalcogenide WSe2, core level and valence band photoemission measurements show that the surface band bending of pristine cleaved surfaces can be readily modified by adsorption with K (an electron donor) or C60 (an electron acceptor). Time-resolved pump-probe photoemission measurements reveal that the SPV for pristine cleaved surfaces is enhanced by K adsorption, but suppressed by C60 adsorption, and yet the SPV relaxation time is substantially shortened in both cases. Evidently, adsorbate-induced electronic states act as electron-hole recombination centers that shorten the carrier lifetime.

Atomic scale numerical simulation study of elementary mechanisms of plasticity in aluminium and copper

International Nuclear Information System (INIS)

Aslanides, Antoine

1998-01-01

This study deals with elementary mechanisms of plasticity, such as the dissociation of a perfect edge dislocation into Shockley partials, the annihilation of dislocation dipoles and the interaction between a dislocation and an interface (free surface and grain boundary). Dislocation core effects are expected to influence crucially these interactions. A deeper understanding of these situations is thus achieved by resorting to an atomistic numerical approach, the application of the elastic theory of dislocations being no longer justified. Two FCC metals are considered: aluminium and copper, with respectively a small and a large dissociation width. An empirical potential for aluminium was designed to study the perfect as well as the dissociated states of the dislocation. The results are compared to the ones obtained with the interaction model for copper, for both the edge and the screw characters. The obtained core radius value ensures the continuity between the atomic and the elastic treatments. The calculations concerning edge dislocation dipole configurations show that there exists a critical distance between the glide planes of the two constitutive dislocations under which a spontaneous recombination occurs. We then compute the variation of the excess energy associated to the gradual approach of an edge dislocation toward the free surface of a crystal. An estimation of the energy required for the introduction of a dislocation in a thin film is obtained. The study of the interaction between a dislocation and a tilt grain boundary shows that the dislocation is absorbed in the interface, the stress required for its extraction being rather large. Finally, by proceeding to the simulation of a tensile test, we demonstrate that the surface steps constitute favoured sites for the nucleation of the dislocations. (author) [fr

Effect of surface wettability caused by radiation induced surface activation on leidenfrost condition

International Nuclear Information System (INIS)

Takamasa, T.; Hazuku, T.; Tamura, N.; Okamoto, K.; Mishima, K.; Furuya, M.

2003-01-01

Improving the limit of boiling heat transfer or critical heat flux requires that the cooling liquid can contact the heating surface, or a high-wettability, highly hydrophilic heating surface, even if a vapor bubble layer is generated on the surface. From this basis, we investigated surface wettability and Leidenfrost condition using metal oxides irradiated by γ-rays. In our previous study, contact angle, an indicator of macroscopic wettability, of a water droplet on metal oxide at room temperature was measured by image processing of the images obtained by a CCD video camera. The results showed that the surface wettability on metal oxide pieces of titanium, Zircaloy No. 4, SUS-304, and copper was improved significantly by the Radiation Induced Surface Activation (RISA) phenomenon. To delineate the effect of Radiation Induced Surface Activation (RISA) on heat transferring phenomena, the Leidenfrost condition and quenching of metal oxides irradiated by γ-rays were investigated. In the Leidenfrost experiment, when the temperature of the heating surface reached the wetting limit temperature, water-solid contact vanished because a stable vapor film existed between the droplet and the metal surface; i.e., a Leidenfrost condition obtained. The wetting limit temperature increased with integrated irradiation dose. After irradiation, the wet length and the duration of contact increased, and the contact angle decreased. In the quenching test, high surface wettability, or a highly hydrophilic condition, of a simulated fuel rod made of SUS was achieved, and the quenching velocities were increased up to 20-30% after 300 kGy 60Co γ-ray irradiation

Effect of surface wettability caused by radiation induced surface activation on leidenfrost condition

Energy Technology Data Exchange (ETDEWEB)

Takamasa, T.; Hazuku, T.; Tamura, N.; Okamoto, K. [Tokyo Univ., Tokyo (Japan); Mishima, K. [Kyoto Univ., Kyoto (Japan); Furuya, M. [Central Research Institute of Electric Power Industry, Tokyo (Japan)

2003-07-01

Improving the limit of boiling heat transfer or critical heat flux requires that the cooling liquid can contact the heating surface, or a high-wettability, highly hydrophilic heating surface, even if a vapor bubble layer is generated on the surface. From this basis, we investigated surface wettability and Leidenfrost condition using metal oxides irradiated by {gamma}-rays. In our previous study, contact angle, an indicator of macroscopic wettability, of a water droplet on metal oxide at room temperature was measured by image processing of the images obtained by a CCD video camera. The results showed that the surface wettability on metal oxide pieces of titanium, Zircaloy No. 4, SUS-304, and copper was improved significantly by the Radiation Induced Surface Activation (RISA) phenomenon. To delineate the effect of Radiation Induced Surface Activation (RISA) on heat transferring phenomena, the Leidenfrost condition and quenching of metal oxides irradiated by {gamma}-rays were investigated. In the Leidenfrost experiment, when the temperature of the heating surface reached the wetting limit temperature, water-solid contact vanished because a stable vapor film existed between the droplet and the metal surface; i.e., a Leidenfrost condition obtained. The wetting limit temperature increased with integrated irradiation dose. After irradiation, the wet length and the duration of contact increased, and the contact angle decreased. In the quenching test, high surface wettability, or a highly hydrophilic condition, of a simulated fuel rod made of SUS was achieved, and the quenching velocities were increased up to 20-30% after 300 kGy 60Co {gamma}-ray irradiation.

Enhanced photochemistry on metal surfaces

International Nuclear Information System (INIS)

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

1984-01-01

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

Surface Prognostic Charts

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — Surface Prognostic Charts are historical surface prognostic (forecast) charts created by the United States Weather Bureau. They include fronts, isobars, cloud, and...

Surface structure analysis by means of Rutherford scattering: methods to study surface relaxation

International Nuclear Information System (INIS)

Turkenburg, W.C.; Soszka, W.; Saris, F.W.; Kersten, H.H.; Colenbrander, B.G.

1976-01-01

The use of Rutherford backscattering for structural analysis of single crystal surfaces is reviewed, and a new method is introduced. With this method, which makes use of the channeling and blocking phenomenon of light ions of medium energy, surface atoms can be located with a precision of 0.02 A. This is demonstrated in a measurement of surface relaxation for the Cu(110) surface. (Auth.)

High Resolution Transmission Electron Microscope Observation of Zero-Strain Deformation Twinning Mechanisms in Ag

Science.gov (United States)

Liu, L.; Wang, J.; Gong, S. K.; Mao, S. X.

2011-04-01

We have observed a new deformation-twinning mechanism using the high resolution transmission electron microscope in polycrystalline Ag films, zero-strain twinning via nucleation, and the migration of a Σ3{112} incoherent twin boundary (ITB). This twinning mechanism produces a near zero macroscopic strain because the net Burgers vectors either equal zero or are equivalent to a Shockley partial dislocation. This observation provides new insight into the understanding of deformation twinning and confirms a previous hypothesis: detwinning could be accomplished via the nucleation and migration of Σ3{112} ITBs. The zero-strain twinning mechanism may be unique to low staking fault energy metals with implications for their deformation behavior.

Dislocation structures of Σ3 {112} twin boundaries in face centered cubic metals

Science.gov (United States)

Wang, J.; Anderoglu, O.; Hirth, J. P.; Misra, A.; Zhang, X.

2009-07-01

High resolution transmission electron microscopy of nanotwinned Cu films revealed Σ3 {112} incoherent twin boundaries (ITBs), with a repeatable pattern involving units of three {111} atomic planes. Topological analysis shows that Σ3 {112} ITBs adopt two types of atomic structure with differing arrangements of Shockley partial dislocations. Atomistic simulations were performed for Cu and Al. These studies revealed the structure of the two types of ITBs, the formation mechanism and stability of the associated 9R phase, and the influence of stacking fault energies on them. The results suggest that Σ3 {112} ITBs may migrate through the collective glide of partial dislocations.

CYGNSS Surface Wind Observations and Surface Flux Estimates within Low-Latitude Extratropical Cyclones

Science.gov (United States)

Crespo, J.; Posselt, D. J.

2017-12-01

The Cyclone Global Navigation Satellite System (CYGNSS), launched in December 2016, aims to improve estimates of surface wind speeds over the tropical oceans. While CYGNSS's core mission is to provide better estimates of surface winds within the core of tropical cyclones, previous research has shown that the constellation, with its orbital inclination of 35°, also has the ability to observe numerous extratropical cyclones that form in the lower latitudes. Along with its high spatial and temporal resolution, CYGNSS can provide new insights into how extratropical cyclones develop and evolve, especially in the presence of thick clouds and precipitation. We will demonstrate this by presenting case studies of multiple extratropical cyclones observed by CYGNSS early on in its mission in both Northern and Southern Hemispheres. By using the improved estimates of surface wind speeds from CYGNSS, we can obtain better estimates of surface latent and sensible heat fluxes within and around extratropical cyclones. Surface heat fluxes, driven by surface winds and strong vertical gradients of water vapor and temperature, play a key role in marine cyclogenesis as they increase instability within the boundary layer and may contribute to extreme marine cyclogenesis. In the past, it has been difficult to estimate surface heat fluxes from space borne instruments, as these fluxes cannot be observed directly from space, and deficiencies in spatial coverage and attenuation from clouds and precipitation lead to inaccurate estimates of surface flux components, such as surface wind speeds. While CYGNSS only contributes estimates of surface wind speeds, we can combine this data with other reanalysis and satellite data to provide improved estimates of surface sensible and latent heat fluxes within and around extratropical cyclones and throughout the entire CYGNSS mission.

The effects of sea surface temperature gradients on surface turbulent fluxes

Science.gov (United States)

Steffen, John

A positive correlation between sea surface temperature (SST) and wind stress perturbation near strong SST gradients (DeltaSST) has been observed in different parts of the world ocean, such as the Gulf Stream in the North Atlantic and the Kuroshio Extension east of Japan. These changes in winds and SSTs can modify near-surface stability, surface stress, and latent and sensible heat fluxes. In general, these small scale processes are poorly modeled in Numerical Weather Prediction (NWP) and climate models. Failure to account for these air--sea interactions produces inaccurate values of turbulent fluxes, and therefore a misrepresentation of the energy, moisture, and momentum budgets. Our goal is to determine the change in these surface turbulent fluxes due to overlooking the correlated variability in winds, SSTs, and related variables. To model these air--sea interactions, a flux model was forced with and without SST--induced changes to the surface wind fields. The SST modification to the wind fields is based on a baroclinic argument as implemented by the University of Washington Planetary Boundary-Layer (UWPBL) model. Other input parameters include 2-m air temperature, 2-m dew point temperature, surface pressure (all from ERA--interim), and Reynolds Daily Optimum Interpolation Sea Surface Temperature (OISST). Flux model runs are performed every 6 hours starting in December 2002 and ending in November 2003. From these model outputs, seasonal, monthly, and daily means of the difference between DeltaSST and no DeltaSST effects on sensible heat flux (SHF), latent heat flux (LHF), and surface stress are calculated. Since the greatest impacts occur during the winter season, six additional December-January-February (DJF) seasons were analyzed for 1987--1990 and 1999--2002. The greatest differences in surface turbulent fluxes are concentrated near strong SST fronts associated with the Gulf Stream and Kuroshio Extension. On average, 2002---2003 DJF seasonal differences in SHF

Antibacterial Au nanostructured surfaces.

Science.gov (United States)

Wu, Songmei; Zuber, Flavia; Brugger, Juergen; Maniura-Weber, Katharina; Ren, Qun

2016-02-07

We present here a technological platform for engineering Au nanotopographies by templated electrodeposition on antibacterial surfaces. Three different types of nanostructures were fabricated: nanopillars, nanorings and nanonuggets. The nanopillars are the basic structures and are 50 nm in diameter and 100 nm in height. Particular arrangement of the nanopillars in various geometries formed nanorings and nanonuggets. Flat surfaces, rough substrate surfaces, and various nanostructured surfaces were compared for their abilities to attach and kill bacterial cells. Methicillin-resistant Staphylococcus aureus, a Gram-positive bacterial strain responsible for many infections in health care system, was used as the model bacterial strain. It was found that all the Au nanostructures, regardless their shapes, exhibited similar excellent antibacterial properties. A comparison of live cells attached to nanotopographic surfaces showed that the number of live S. aureus cells was flat and rough reference surfaces. Our micro/nanofabrication process is a scalable approach based on cost-efficient self-organization and provides potential for further developing functional surfaces to study the behavior of microbes on nanoscale topographies.

Fermi surface contours obtained from scanning tunneling microscope images around surface point defects

International Nuclear Information System (INIS)

Khotkevych-Sanina, N V; Kolesnichenko, Yu A; Van Ruitenbeek, J M

2013-01-01

We present a theoretical analysis of the standing wave patterns in scanning tunneling microscope (STM) images, which occur around surface point defects. We consider arbitrary dispersion relations for the surface states and calculate the conductance for a system containing a small-size tunnel contact and a surface impurity. We find rigorous theoretical relations between the interference patterns in the real-space STM images, their Fourier transforms and the Fermi contours of two-dimensional electrons. We propose a new method for reconstructing Fermi contours of surface electron states, directly from the real-space STM images around isolated surface defects. (paper)

Wireless Metal Detection and Surface Coverage Sensing for All-Surface Induction Heating

Directory of Open Access Journals (Sweden)

Veli Tayfun Kilic

2016-03-01

Full Text Available All-surface induction heating systems, typically comprising small-area coils, face a major challenge in detecting the presence of a metallic vessel and identifying its partial surface coverage over the coils to determine which of the coils to power up. The difficulty arises due to the fact that the user can heat vessels made of a wide variety of metals (and their alloys. To address this problem, we propose and demonstrate a new wireless detection methodology that allows for detecting the presence of metallic vessels together with uniquely sensing their surface coverages while also identifying their effective material type in all-surface induction heating systems. The proposed method is based on telemetrically measuring simultaneously inductance and resistance of the induction coil coupled with the vessel in the heating system. Here, variations in the inductance and resistance values for an all-surface heating coil loaded by vessels (made of stainless steel and aluminum at different positions were systematically investigated at different frequencies. Results show that, independent of the metal material type, unique identification of the surface coverage is possible at all freqeuncies. Additionally, using the magnitude and phase information extracted from the coupled coil impedance, unique identification of the vessel effective material is also achievable, this time independent of its surface coverage.

Influence of surface roughness on the friction property of textured surface

OpenAIRE

Yuankai Zhou; Hua Zhu; Wenqian Zhang; Xue Zuo; Yan Li; Jianhua Yang

2015-01-01

In contrast with dimple textures, surface roughness is a texture at the micro-scale, essentially which will influence the load-bearing capacity of lubricant film. The numerical simulation was carried out to investigate the influence of surface roughness on friction property of textured surface. The lubricant film pressure was obtained using the method of computational fluid dynamics according to geometric model of round dimple, and the renormalization-group k–ε turbulent model was adopted in ...

Friction Surface Treatment Selection: Aggregate Properties, Surface Characteristics, Alternative Treatments, and Safety Effects

Science.gov (United States)

2017-07-01

This study aimed to evaluate the long term performance of the selected surface friction treatments, including high friction surface treatment (HFST) using calcined bauxite and steel slag, and conventional friction surfacing, in particular pavement pr...

Use of structured surfaces for friction and wear control on bearing surfaces

International Nuclear Information System (INIS)

Wang, Ling

2014-01-01

Surface texturing with purposely made regular micropatterns on flat or curved surfaces, as opposed to random roughness inherited from machining processes, has attracted significant attention in recent years. At the 2013 World Tribology Congress in Turin alone there were over 40 presentations related to surface texturing for tribological applications, from magnetic hard discs and hydrodynamic bearings to artificial joints. Although surface texturing has been reported being successfully applied in industrial applications such as seals, pistons, and thrust pad bearings, the demand for robust design is still high. Etsion has recently reviewed the modeling research mainly conducted by his group Etsion I (2013 Friction 1 195–209). This paper aims to review the state-of-the-art development of surface texturing made by a wider range of researchers. (topical review)

HVAC retrofitting and remodeling

Energy Technology Data Exchange (ETDEWEB)

Linford, R.G. [Linford Co., Oakland, CA (United States)

1996-03-01

This article describes the pitfalls and problems as well as the benefits of updating a HVAC system. Failures and successes, and the lessons learned working in this dominant portion of the construction market are included as the author describes retrofit projects. The projects have ranged from total replacements in unoccupied buildings to updating systems in occupied buildings.

Doping and bond length contributions to Mn K-edge shift in La1 ...

Indian Academy of Sciences (India)

... corresponds to the shift in the center of gravity of the unoccupied Mn 4-band contributing to the Mn K-absorption edge region. This correspondence is then used to separate the doping and size contributions to the edge shift due to variation in the number of electrons in valence band and Mn-O bond lengths, respectively, ...

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

The energies of highest occupied and lowest unoccupied molecular orbitals, and hence the band gaps, are accurately estimated by MTA for most of the test cases benchmarked in this study, which include -conjugated molecules. Typically, the root mean square errors of valence MO's are in range of 0.001 to 0.010 a.u. for ...

46 CFR 118.400 - Where required.

Science.gov (United States)

2010-10-01

... 46 Shipping 4 2010-10-01 2010-10-01 false Where required. 118.400 Section 118.400 Shipping COAST... Extinguishing and Detecting Systems § 118.400 Where required. (a) The following spaces must be equipped with a... unoccupied space with a gross volume of not more than 170 cubic meters (6,000 cubic feet); (2) A pre...

46 CFR 181.410 - Fixed gas fire extinguishing systems.

Science.gov (United States)

2010-10-01

... less than 170 cubic meters (6000 cubic feet), release of an extinguishing agent into a space must... unoccupied space of less than 170 cubic meters (6,000 cubic feet) may have the storage cylinders located... between 16,550 and 19,300 kPa (2,400 and 2,800 psi) must be installed in the distribution manifold to...

Surface States and Effective Surface Area on Photoluminescent P-Type Porous Silicon

Science.gov (United States)

Weisz, S. Z.; Porras, A. Ramirez; Resto, O.; Goldstein, Y.; Many, A.; Savir, E.

1997-01-01

The present study is motivated by the possibility of utilizing porous silicon for spectral sensors. Pulse measurements on the porous-Si/electrolyte system are employed to determine the surface effective area and the surface-state density at various stages of the anodization process used to produce the porous material. Such measurements were combined with studies of the photoluminescence spectra. These spectra were found to shift progressively to the blue as a function of anodization time. The luminescence intensity increases initially with anodization time, reaches a maximum and then decreases with further anodization. The surface state density, on the other hand, increases with anodization time from an initial value of about 2 x 10(exp 12)/sq cm surface to about 1013 sq cm for the anodized surface. This value is attained already after -2 min anodization and upon further anodization remains fairly constant. In parallel, the effective surface area increases by a factor of 10-30. This behavior is markedly different from the one observed previously for n-type porous Si.

Surface treatment of zirconia ceramics

International Nuclear Information System (INIS)

1980-01-01

A method of chemically micropitting and/or microcratering at least a portion of a smooth surface of an impervious zirconia-base ceramic is described, comprising (a) contacting the smooth surface with a liquid leachant selected from concentrated sulphuric acid, ammonium bisulphate, alkali metal bisulphates and mixtures thereof at a temperature of at least 250 0 C for a period of time sufficient to effect micropitting and/or microcratering generally uniformly distributed throughout the microstructure of the resultant leached surface; (b) removing the leached surface from contact with the leachant; (c) contacting the leached surface with hydrochloric acid to effect removal from the leached surface of a residue thereon comprising sulphate of metal elements including zirconium in the ceramic; (d) removing the leached surface from contact with the hydrochloric acid; and (e) rinsing the leached surface with water to effect removal of acid residue from that surface. (author)

Fabrication of surface micro- and nanostructures for superhydrophobic surfaces in electric and electronic applications

Science.gov (United States)

Xiu, Yonghao

In our study, the superhydrophobic surface based on biomimetic lotus leave is explored to maintain the desired properties for self-cleaning. Parameters in controlling bead-up and roll-off characteristics of water droplets were investigated on different model surfaces. The governing equations were proposed. Heuristic study is performed. First, the fundamental understanding of the effect of roughness on superhydrophobicity is performed. The effect of hierarchical roughness, i.e., two scale roughness effect on roughness is investigated using systems of (1) monodisperse colloidal silica sphere (submicron) arrays and Au nanoparticle on top and (2) Si micrometer pyramids and Si nanostructures on top from KOH etching and metal assisted etching of Si. The relation between the contact area fraction and water droplet contact angles are derived based on Wenzel and Cassie-Baxter equation for the systems and the two scale effect is explained regarding the synergistic combination of two scales. Previously the microscopic three-phase-contact line is thought to be the key factor in determining contact angles and hystereses. In our study, Laplace pressure was brought up and related to the three-phase-contact line and taken as a key figure of merit in determining superhydrophobicity. In addition, we are one of the first to study the effect of tapered structures (wall inclination). Combining with a second scale roughness on the tapered structures, stable Cassie state for both water and low surface energy oil may be achieved. This is of great significance for designing both superhydrophobicity and superoleophobicity. Regarding the origin of contact angle hysteresis, study of superhydrophobicity on micrometer Si pillars was performed. The relation between the interface work of function and contact angle hysteresis was proposed and derived mathematically based on the Young-Dupre equation. The three-phase-contact line was further related to a secondary scale roughness induced. Based on

Direct measurement of Cu surface self-diffusion on a checked surface

International Nuclear Information System (INIS)

Cousty, Jacques; Peix, Roger; Perraillon, Bernard.

1976-01-01

A radiotracer technique ( 64 Cu) was developed to measure surface diffusion on copper surfaces of total impurity concentration not exceeding some 10 -3 monolayers. The apparatus used consists of a slow electron diffraction device, an Auger analysis spectrometer (CMA), an ion gun and an evaporation device assembled in an ultra-vacuum chamber holding a residual pressure below 10 -10 Torr. A sample handler enables the surface studied to be positioned in front of each of these instruments. During the diffusion treatment the chemical composition of the surface is checked intermittently, and afterwards the spread of the deposit is measured outside the ultravacuum chamber. Slices several microns thick are removed and dissolved separately in dishes containing HNO 3 . The activity is then measured with a flow counter [fr

Decontamination of floor surfaces

International Nuclear Information System (INIS)

Smirous, F.

1983-01-01

Requirements are presented put on the surfaces of floors of radiochemical workplaces. The mechanism is described of retaining the contaminant in the surface of the flooring, ways of reducing the hazards of floor surface contamination, decontamination techniques and used decontamination agents. (J.P.)

Surface freezing of water

OpenAIRE

P?rez-D?az, J. L.; ?lvarez-Valenzuela, M. A.; Rodr?guez-Celis, F.

2016-01-01

Freezing, melting, evaporation and condensation of water are essential ingredients for climate and eventually life on Earth. In the present work, we show how surface freezing of supercooled water in an open container is conditioned and triggered?exclusively?by humidity in air. Additionally, a change of phase is demonstrated to be triggered on the water surface forming surface ice crystals prior to freezing of bulk. The symmetry of the surface crystal, as well as the freezing point, depend on ...

Surfaces: processing, coating, decontamination, pollution, etc. Surface mastering to prevent component corrosion; Surfaces: traitement, revetements, decontamination, pollution, etc. Maitrise de la surface pour prevenir la corrosion des composants

Energy Technology Data Exchange (ETDEWEB)

Foucault, M. [Departement Corrosion Chimie, AREVA Centre Technique, BP 181, 71205 Le Creusot (France)

2012-07-01

In the primary and secondary circuits of nuclear Pressurized Water Reactors, AREVA uses several nickel-based alloys or austenitic stainless steels for the manufacture of safety components. The experience feedback of the last twenty years allows us to point out the major role hold by the component surface state in their life duration. In this paper, we present four examples of problem encountered and solved by a surface study and the definition and implementation of processes for the surface control of the repaired components. Then, we propose some ideas about the present needs in term of analysis means to improve the surface knowledge and control of the manufactured components. (author)

Ruled Laguerre minimal surfaces

KAUST Repository

Skopenkov, Mikhail

2011-10-30

A Laguerre minimal surface is an immersed surface in ℝ 3 being an extremal of the functional ∫ (H 2/K-1)dA. In the present paper, we prove that the only ruled Laguerre minimal surfaces are up to isometry the surfaces ℝ (φλ) = (Aφ, Bφ, Cφ + D cos 2φ) + λ(sin φ, cos φ, 0), where A,B,C,D ε ℝ are fixed. To achieve invariance under Laguerre transformations, we also derive all Laguerre minimal surfaces that are enveloped by a family of cones. The methodology is based on the isotropic model of Laguerre geometry. In this model a Laguerre minimal surface enveloped by a family of cones corresponds to a graph of a biharmonic function carrying a family of isotropic circles. We classify such functions by showing that the top view of the family of circles is a pencil. © 2011 Springer-Verlag.

Designing Pulse Laser Surface Modification of H13 Steel Using Response Surface Method

Science.gov (United States)

Aqida, S. N.; Brabazon, D.; Naher, S.

2011-01-01

This paper presents a design of experiment (DOE) for laser surface modification process of AISI H13 tool steel in achieving the maximum hardness and minimum surface roughness at a range of modified layer depth. A Rofin DC-015 diffusion-cooled CO2 slab laser was used to process AISI H13 tool steel samples. Samples of 10 mm diameter were sectioned to 100 mm length in order to process a predefined circumferential area. The parameters selected for examination were laser peak power, overlap percentage and pulse repetition frequency (PRF). The response surface method with Box-Behnken design approach in Design Expert 7 software was used to design the H13 laser surface modification process. Metallographic study and image analysis were done to measure the modified layer depth. The modified surface roughness was measured using two-dimensional surface profilometer. The correlation of the three laser processing parameters and the modified surface properties was specified by plotting three-dimensional graph. The hardness properties were tested at 981 mN force. From metallographic study, the laser modified surface depth was between 37 μm and 150 μm. The average surface roughness recorded from the 2D profilometry was at a minimum value of 1.8 μm. The maximum hardness achieved was between 728 and 905 HV0.1. These findings are significant to modern development of hard coatings for wear resistant applications.

Comment on 'Surface thermodynamics, surface stress, equations at surfaces and triple lines for deformable bodies'

Energy Technology Data Exchange (ETDEWEB)

Gutman, E M, E-mail: gutman@bgu.ac.i [Department of Materials Engineering, Ben-Gurion University of the Negev, PO Box 653, Beer-Sheva 84105 (Israel)

2010-10-27

In a recent publication by Olives (2010 J. Phys.: Condens. Matter 22 085005) he studied 'the thermodynamics and mechanics of the surface of a deformable body, following and refining the general approach of Gibbs' and believed that 'a new definition of the surface stress is given'. However, using the usual way of deriving the equations of Gibbs-Duhem type the author, nevertheless, has fallen into a mathematical discrepancy because he has tried to unite in one equation different thermodynamic systems and 'a new definition of the surface stress' has appeared known in the usual theory of elasticity. (comment)

Influence of surface topography on the surface durability of steam oxidised sintered iron

Directory of Open Access Journals (Sweden)

José Daniel Biasoli de Mello

2005-06-01

Full Text Available Durability of surfaces has been reported as the main factor affecting tribological behavior of steam oxidised sintered iron. The presence of surface pores and their negative influence on load bearing capacity, suggest that surface topography might play an important role on the durability of the oxide layer. In this paper, the influence of compaction pressure and powder grade on surface topography, and as a consequence, its effect on the tribological behavior of steam oxidised sintered iron has been analysed. Specimens prepared from atomised iron powders with different sizes were compacted using 4 different pressures, sintered, and then subjected to steam treatment. Tribological characterisation was carried out in a reciprocating sliding wear test. Although the processing parameters affected the surface topography to a considerable extent, the main influence may be attributed to powder grade. A strong influence of surface topography on the durability distance, evaluated in terms of the evolution of contact resistance with total sliding distance, has been highlighted. Surfaces which were smoother and had high load-carrying capacity were always associated with a higher durability distance.

Inverse analysis of inner surface temperature history from outer surface temperature measurement of a pipe

International Nuclear Information System (INIS)

Kubo, S; Ioka, S; Onchi, S; Matsumoto, Y

2010-01-01

When slug flow runs through a pipe, nonuniform and time-varying thermal stresses develop and there is a possibility that thermal fatigue occurs. Therefore it is necessary to know the temperature distributions and the stress distributions in the pipe for the integrity assessment of the pipe. It is, however, difficult to measure the inner surface temperature directly. Therefore establishment of the estimation method of the temperature history on inner surface of pipe is needed. As a basic study on the estimation method of the temperature history on the inner surface of a pipe with slug flow, this paper presents an estimation method of the temperature on the inner surface of a plate from the temperature on the outer surface. The relationship between the temperature history on the outer surface and the inner surface is obtained analytically. Using the results of the mathematical analysis, the inverse analysis method of the inner surface temperature history estimation from the outer surface temperature history is proposed. It is found that the inner surface temperature history can be estimated from the outer surface temperature history by applying the inverse analysis method, even when it is expressed by the multiple frequency components.

Evaluation of surface sampling method performance for Bacillus Spores on clean and dirty outdoor surfaces.

Energy Technology Data Exchange (ETDEWEB)

Wilson, Mollye C.; Einfeld, Wayne; Boucher, Raymond M.; Brown, Gary Stephen; Tezak, Matthew Stephen

2011-06-01

Recovery of Bacillus atrophaeous spores from grime-treated and clean surfaces was measured in a controlled chamber study to assess sampling method performance. Outdoor surfaces investigated by wipe and vacuum sampling methods included stainless steel, glass, marble and concrete. Bacillus atrophaeous spores were used as a surrogate for Bacillus anthracis spores in this study designed to assess whether grime-coated surfaces significantly affected surface sampling method performance when compared to clean surfaces. A series of chamber tests were carried out in which known amounts of spores were allowed to gravitationally settle onto both clean and dirty surfaces. Reference coupons were co-located with test coupons in all chamber experiments to provide a quantitative measure of initial surface concentrations of spores on all surfaces, thereby allowing sampling recovery calculations. Results from these tests, carried out under both low and high humidity conditions, show that spore recovery from grime-coated surfaces is the same as or better than spore recovery from clean surfaces. Statistically significant differences between method performance for grime-coated and clean surfaces were observed in only about half of the chamber tests conducted.

Solvay Conference on Surface Science

CERN Document Server

1988-01-01

The articles collected in this volume give a broad overview of the current state of surface science. Pioneers in the field and researchers met together at this Solvay Conference to discuss important new developments in surface science, with an emphasis on the common area between solid state physics and physical chemistry. The contributions deal with the following subjects: structure of surfaces, surface science and catalysis, two-dimensional physics and phase transitions, scanning tunneling microscopy, surface scattering and surface dynamics, chemical reactions at surfaces, solid-solid interfaces and superlattices, and surface studies with synchrotron radiation. On each of these subjects an introductory review talk and a number of short research contributions are followed by extensive discussions, which appear in full in the text. This nineteenth Solvay Conference commemorates the 75th anniversary of the Solvay Institutes.

Biomechanical aspects of playing surfaces.

Science.gov (United States)

Nigg, B M; Yeadon, M R

1987-01-01

The purpose of this paper is to discuss some biomechanical aspects of playing surfaces with special focus on (a) surface induced injuries, (b) methodologies used to assess surfaces and (c) findings from various sports. The paper concentrates primarily on questions related to load on the athlete's body. Data from epidemiological studies suggest strongly that the surface is an important factor in the aetiology of injuries. Injury frequencies are reported to be significantly different for different surfaces in several sports. The methodologies used to assess surfaces with respect to load or performance include material tests and tests using experimental subjects. There is only little correlation between the results of these two approaches. Material tests used in many standardized test procedures are not validated which suggests that one should exercise restraint in the interpretation of these results. Point elastic surfaces are widely studied while area elastic surfaces have received little attention to date. Questions of energy losses on sport surfaces have rarely been studied scientifically.

Surface decontamination

International Nuclear Information System (INIS)

Silva, S. da; Teixeira, M.V.

1986-06-01

The general methods of surface decontamination used in laboratory and others nuclear installations areas, as well as the procedures for handling radioactive materials and surfaces of work are presented. Some methods for decontamination of body external parts are mentioned. The medical supervision and assistance are required for internal or external contamination involving or not lesion in persons. From this medical radiation protection decontamination procedures are determined. (M.C.K.) [pt

Strain Effect on Electronic Structure and Work Function in α-Fe2O3 Films

Directory of Open Access Journals (Sweden)

Li Chen

2017-03-01

Full Text Available We investigate the electronic structure and work function modulation of α-Fe2O3 films by strain based on the density functional method. We find that the band gap of clean α-Fe2O3 films is a function of the strain and is influenced significantly by the element termination on the surface. The px and py orbitals keep close to Fermi level and account for a pronounced narrowing band gap under compressive strain, while unoccupied dz2 orbitals from conduction band minimum draw nearer to Fermi level and are responsible for the pronounced narrowing band gap under tensile strain. The spin polarized surface state, arising from localized dangling-bond states, is insensitive to strain, while the bulk band, especially for pz orbital, arising from extended Bloch states, is very sensitive to strain, which plays an important role for work function decreasing (increasing under compressive (tensile strain in Fe termination films. In particular, the work function in O terminated films is insensitive to strain because pz orbitals are less sensitive to strain than that of Fe termination films. Our findings confirm that the strain is an effective means to manipulate electronic structures and corrosion potential.

Effects of surface modification on the critical behaviour in multiple-surface-layer ferroelectric thin films

International Nuclear Information System (INIS)

Lu, Z X

2013-01-01

Using the usual mean-field theory approximation, the critical behaviour (i.e. the Curie temperature T c and the critical surface transverse field Ω sc ) in a multiple-surface-layer ferroelectric thin film is studied on the basis of the spin- 1/2 transverse Ising model. The dependence of the Curie temperature T c on the surface transverse field Ω s and the surface layer number N s are discussed in detail. Meanwhile the dependence of the critical surface transverse field Ω sc on the surface layer number N s is also examined. The numerical results indicate that the critical behaviour of ferroelectric thin films is obviously affected by modifications of the surface transverse field Ω s and surface layer number N s .

Architectural Knitted Surfaces

DEFF Research Database (Denmark)

Mossé, Aurélie

2010-01-01

WGSN reports from the Architectural Knitted Surfaces workshop recently held at ShenkarCollege of Engineering and Design, Tel Aviv, which offered a cutting-edge insight into interactive knitted surfaces. With the increasing role of smart textiles in architecture, the Architectural Knitted Surfaces...... workshop brought together architects and interior and textile designers to highlight recent developments in intelligent knitting. The five-day workshop was led by architects Ayelet Karmon and Mette Ramsgaard Thomsen, together with Amir Cang and Eyal Sheffer from the Knitting Laboratory, in collaboration...

Cooperativity in Surface Bonding and Hydrogen Bonding of Water and Hydroxyl at Metal Surfaces

DEFF Research Database (Denmark)

Schiros, T.; Ogasawara, H.; Naslund, L. A.

2010-01-01

of the mixed phase at metal surfaces. The surface bonding can be considered to be similar to accepting a hydrogen bond, and we can thereby apply general cooperativity rules developed for hydrogen-bonded systems. This provides a simple understanding of why water molecules become more strongly bonded...... to the surface upon hydrogen bonding to OH and why the OH surface bonding is instead weakened through hydrogen bonding to water. We extend the application of this simple model to other observed cooperativity effects for pure water adsorption systems and H3O+ on metal surfaces.......We examine the balance of surface bonding and hydrogen bonding in the mixed OH + H2O overlayer on Pt(111), Cu(111), and Cu(110) via density functional theory calculations. We find that there is a cooperativity effect between surface bonding and hydrogen bonding that underlies the stability...

Stretch-minimising stream surfaces

KAUST Repository

Barton, Michael; Kosinka, Jin; Calo, Victor M.

2015-01-01

We study the problem of finding stretch-minimising stream surfaces in a divergence-free vector field. These surfaces are generated by motions of seed curves that propagate through the field in a stretch minimising manner, i.e., they move without stretching or shrinking, preserving the length of their arbitrary arc. In general fields, such curves may not exist. How-ever, the divergence-free constraint gives rise to these 'stretch-free' curves that are locally arc-length preserving when infinitesimally propagated. Several families of stretch-free curves are identified and used as initial guesses for stream surface generation. These surfaces are subsequently globally optimised to obtain the best stretch-minimising stream surfaces in a given divergence-free vector field. Our algorithm was tested on benchmark datasets, proving its applicability to incompressible fluid flow simulations, where our stretch-minimising stream surfaces realistically reflect the flow of a flexible univariate object. © 2015 Elsevier Inc. All rights reserved.

Stretch-minimising stream surfaces

KAUST Repository

Barton, Michael

2015-05-01

We study the problem of finding stretch-minimising stream surfaces in a divergence-free vector field. These surfaces are generated by motions of seed curves that propagate through the field in a stretch minimising manner, i.e., they move without stretching or shrinking, preserving the length of their arbitrary arc. In general fields, such curves may not exist. How-ever, the divergence-free constraint gives rise to these \\'stretch-free\\' curves that are locally arc-length preserving when infinitesimally propagated. Several families of stretch-free curves are identified and used as initial guesses for stream surface generation. These surfaces are subsequently globally optimised to obtain the best stretch-minimising stream surfaces in a given divergence-free vector field. Our algorithm was tested on benchmark datasets, proving its applicability to incompressible fluid flow simulations, where our stretch-minimising stream surfaces realistically reflect the flow of a flexible univariate object. © 2015 Elsevier Inc. All rights reserved.

The loaded surface profile: a new technique for the investigation of contact surfaces

OpenAIRE

McBride, J.W.

2006-01-01

Contact between rough surfaces produces a complex contact profile. The contact area is usually estimated according to roughness statistics in conjunction withsurface models or by examining the surfaces before and after contact. Most of the existing literature on loaded surface profiles is theoretical or numerical in nature. This paper presents a methodology for a new system to measure the loaded surface profile, based on a non-contact 3D laser profiler. The system allows the measurement of...

Viscoelastic Surface Waves

Science.gov (United States)

Borcherdt, R. D.

2007-12-01

General theoretical solutions for Rayleigh- and Love-Type surface waves in viscoelastic media describe physical characteristics of the surface waves in elastic as well as anelastic media with arbitrary amounts of intrinsic absorption. In contrast to corresponding physical characteristics for Rayleigh waves in elastic media, Rayleigh- Type surface waves in anelastic media demonstrate; 1) tilt of the particle motion orbit that varies with depth, and 2) amplitude and volumetric strain distributions with superimposed sinusoidal variations that decay exponentially with depth. Each characteristic is dependent on the amount of intrinsic absorption and the chosen model of viscoelasticity. Distinguishing characteristics of anelastic Love-Type surface waves include: 1) dependencies of the wave speed and absorption coefficient on the chosen model and amount of intrinsic absorption and frequency, and 2) superimposed sinusoidal amplitude variations with an exponential decay with depth. Numerical results valid for a variety of viscoelastic models provide quantitative estimates of the physical characteristics of both types of viscoelastic surface waves appropriate for interpretations pertinent to models of earth materials ranging from low-loss in the crust to moderate- and high-loss in water-saturated soils.

Electron acceleration by surface plasma waves in double metal surface structure

Science.gov (United States)

Liu, C. S.; Kumar, Gagan; Singh, D. B.; Tripathi, V. K.

2007-12-01

Two parallel metal sheets, separated by a vacuum region, support a surface plasma wave whose amplitude is maximum on the two parallel interfaces and minimum in the middle. This mode can be excited by a laser using a glass prism. An electron beam launched into the middle region experiences a longitudinal ponderomotive force due to the surface plasma wave and gets accelerated to velocities of the order of phase velocity of the surface wave. The scheme is viable to achieve beams of tens of keV energy. In the case of a surface plasma wave excited on a single metal-vacuum interface, the field gradient normal to the interface pushes the electrons away from the high field region, limiting the acceleration process. The acceleration energy thus achieved is in agreement with the experimental observations.