WorldWideScience

Sample records for surface properties electronic

  1. Oxides Surfaces and Novel Electronic Properties

    Science.gov (United States)

    Koirala, Pratik

    The scope of this thesis extends to the study of surface structures and electronic properties in a number of complex oxides. The c(6x2) surface reconstruction on SrTiO3 (001) was solved using a combination of plan view transmission electron microscopy imaging, atomic resolution secondary electron imaging, and density functional theory calculations. This work provided fundamental insights on the effects of dielectric screening in secondary electron generation. A thorough analysis on the limitation and functionality of transmission plan view imaging showed that the kinematical approximations used in the separation of top and bottom surfaces is only valid in thin samples (˜5 nm or less for SrTiO3). The presence of an inversion center in the surface structure also made separation of the top and bottom surfaces more robust. Surface studies of two other oxides, KTaO3 and NdGaO3, provided understanding on the mechanism of surface heterogeneity and segregation. In the case of KTaO3, selective ion sputtering and the loss of K resulted in large stoichiometric variations at the surface. Annealing of such samples led to the formation of a potassium deficient tetragonal phase (K 6Ta10.8O30) on the surface. A similar phenomenon was also observed in NdGaO3. Exploratory surface studies of the rare earth scandates (ReScO3 , Re = Gd, Tb, Dy) led to the observation of large flexoelectric bending inside an electron microscope. Thin rods of these scandates bent by up to 90 degree under a focused electron beam; the bending was fully reversible. Ex-situ measurements of flexoelectric coe cient performed by an- other graduate student, Christopher Mizzi, confirmed that the scandates have a large flexocoupling voltage (˜42 V). Electronic structure of the lanthanide scandates was studied using temperature depen- dent X-ray photoelectron spectroscopy and hybrid density functional theory calculations. The amount of charging under X-ray illumination was greatly reduced with increasing

  2. Surface properties and microporosity of polyhydroxybutyrate under scanning electron microscopy

    International Nuclear Information System (INIS)

    Raouf, A.A.; Samsudin, A.R.; Samian, R.; Akool, K.; Abdullah, N.

    2004-01-01

    This study was designed to investigate the surface properties especially surface porosity of polyhydroxybutyrate (PHB) using scanning electron microscopy. PHB granules were sprinkled on the double-sided sticky tape attached on a SEM aluminium stub and sputtered with gold (10nm thickness) in a Polaron SC515 Coater, following which the samples were placed into the SEM specimen chamber for viewing and recording. Scanning electron micrographs with different magnification of PHB surface revealed multiple pores with different sizes. (Author)

  3. Structural and electronic properties of hydrosilylated silicon surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Baumer, A.

    2005-11-15

    The structural and electronic properties of alkyl-terminated Si surfaces prepared by thermallyinduced hydrosilylation have been studied in detail in the preceding chapters. Various surfaces have been used for the functionalization ranging from crystalline Si over amorphous hydrogenated Si to nanoscaled materials such as Si nanowires and nanoparticles. In each case, the alkyl-terminated surfaces have been compared to the native oxidized and H-terminated surfaces. (orig.)

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

    Energy Technology Data Exchange (ETDEWEB)

    Tallarida, M.

    2005-05-15

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

  5. Morphology and electronic properties of silicon carbide surfaces

    Science.gov (United States)

    Nie, Shu

    2007-12-01

    Several issues related to SiC surfaces are studied in the thesis using scanning tunneling microscopy/spectroscopy (STM/S) and atomic force microscopy (AFM). Specific surfaces examined include electropolished SiC, epitaxial graphene on SiC, and vicinal (i.e. slightly miscut from a low-index direction) SiC that have been subjected to high temperature hydrogen-etching. The electropolished surfaces are meant to mimic electrochemically etched SiC, which forms a porous network. The chemical treatment of the surface is similar between electropolishing and electrochemical etching, but the etching conditions are slightly different such that the former produces a flat surface (that is amenable to STM study) whereas the latter produces a complex 3-dimensional porous network. We have used these porous SiC layers as semi-permeable membranes in a biosensor, and we find that the material is quite biocompatible. The purpose of the STM/STS study is to investigate the surface properties of the SiC on the atomic scale in an effort to explain this biocompatibility. The observed tunneling spectra are found to be very asymmetric, with a usual amount of current at positive voltages but no observable current at negative voltages. We propose that this behavior is due to surface charge accumulating on an incompletely passivated surface. Measurements on SiC surfaces prepared by various amounts of hydrogen-etching are used to support this interpretation. Comparison with tunneling computations reveals a density of about 10 13 cm-2 fixed charges on both the electro-polished and the H-etched surfaces. The relatively insulating nature observed on the electro-polished SiC surface may provide an explanation for the biocompatibility of the surface. Graphene, a monolayer of carbon, is a new material for electronic devices. Epitaxial graphene on SiC is fabricated by the Si sublimation method in which a substrate is heated up to about 1350°C in ultra-high vacuum (UHV). The formation of the graphene is

  6. First Principle Calculation of Electronic, Optical Properties and Photocatalytic Potential of CuO Surfaces

    OpenAIRE

    Ahmad, Faozan

    2016-01-01

    We have performed DFT calculations of electronic structure, optical properties and photocatalytic potential of the low-index surfaces of CuO. Photocatalytic reaction on the surface of semiconductor requires the appropriate band edge of the semiconductor surface to drive redox reactions. The calculation begins with the electronic structure of bulk system; it aims to determine realistic input parameters and band gap prediction. CuO is an antiferromagnetic material with strong electronic correla...

  7. Surface electronic properties of discontinuous Pd films during hydrogen exposure

    International Nuclear Information System (INIS)

    Zhao, Ming; Nagata, Shinji; Shikama, Tatsuo; Inouye, Aichi; Yamamoto, Shunya; Yoshikawa, Masahito

    2011-01-01

    This paper explored the change in the surface resistance of the discontinuous palladium (Pd) films during hydrogen exposure. In our experiments, we observed a remarkable rise in the electrical resistance of the discontinuous film which consists of nano-sized particles, when it was exposed to thin hydrogen. By studying the resistance change ratio before and after hydrogen exposure, we have found that it demonstrates an inverse exponential relationship with the ratio of on-film particle radius to the inter island separation. This suggests that the change in the film resistance under hydrogen exposure is primarily associated with the variation of surface work function which is caused by the hydrogen absorption on the Pd surface. (author)

  8. Ionic liquids influence on the surface properties of electron beam irradiated wood

    International Nuclear Information System (INIS)

    Croitoru, Catalin; Patachia, Silvia; Doroftei, Florica; Parparita, Elena; Vasile, Cornelia

    2014-01-01

    Highlights: • Wood veneers impregnated with three imidazolium-based ionic liquids and irradiated with electron beam were studied by FTIR-ATR, SEM/EDX, AFM, contact angle and image analysis. • ILs preserve the surface properties of the wood (surface energy, roughness, color) upon irradiation, in comparison with the reference wood, but the surface composition is changed by treatment with IL-s, mainly with 1-butyl-3-methylimidazolium tetrafluoroborate. • Under electron beam irradiation covalent bonding of the imidazolium moiety to wood determines a higher resistance to water penetration and spreading on the surface. - Abstract: In this paper, the influence of three imidazolium-based ionic liquids (1-butyl-3-methylimidazolium tetrafluoroborate, 1-butyl-3-methylimidazolium hexafluorophosphate and 1-hexyl-3-methylimidazolium chloride) on the structure and surface properties of sycamore maple (Acer pseudoplatanus) veneers submitted to electron beam irradiation with a dose of 50 kGy has been studied by using Fourier transform infrared spectroscopy, as well as image, scanning electron microscopy/SEM/EDX, atomic force microscopy and contact angle analysis. The experimental results have proven that the studied ionic liquids determine a better preservation of the structural features of wood (cellulose crystallinity index and lignin concentration on the surface) as well as some of surface properties such as surface energy, roughness, color upon irradiation with electron beam, in comparison with the reference wood, but surface composition is changed by treatment with imidazolium-based ionic liquids mainly with 1-butyl-3-methylimidazolium tetrafluoroborate. Also, under electron beam irradiation covalent bonding of the imidazolium moiety to wood determines a higher resistance to water penetration and spreading on the surface

  9. Chemical, electronic, and magnetic structure of LaFeCoSi alloy: Surface and bulk properties

    Energy Technology Data Exchange (ETDEWEB)

    Lollobrigida, V. [Dipartimento di Scienze, Università Roma Tre, I-00146 Rome (Italy); Dipartimento di Matematica e Fisica, Università Roma Tre, I-00146 Rome (Italy); Basso, V.; Kuepferling, M.; Coïsson, M.; Olivetti, E. S.; Celegato, F. [Istituto Nazionale di Ricerca Metrologica (INRIM), I-10135 Torino (Italy); Borgatti, F. [CNR, Istituto per lo Studio dei Materiali Nanostrutturati (ISMN), I-40129 Bologna (Italy); Torelli, P.; Panaccione, G. [CNR, Istituto Officina dei Materiali (IOM), Lab. TASC, I-34149 Trieste (Italy); Tortora, L. [Laboratorio di Analisi di Superficie, Dipartimento di Matematica e Fisica, Università Roma Tre, I-00146 Rome (Italy); Dipartimento di Ingegneria Meccanica, Università Tor Vergata, I-00133 Rome (Italy); Stefani, G.; Offi, F. [Dipartimento di Scienze, Università Roma Tre, I-00146 Rome (Italy)

    2014-05-28

    We investigate the chemical, electronic, and magnetic structure of the magnetocaloric LaFeCoSi compound with bulk and surface sensitive techniques. We put in evidence that the surface retains a soft ferromagnetic behavior at temperatures higher than the Curie temperature of the bulk due to the presence of Fe clusters at the surface only. This peculiar magnetic surface effect is attributed to the exchange interaction between the ferromagnetic Fe clusters located at the surface and the bulk magnetocaloric alloy, and it is used here to monitor the magnetic properties of the alloy itself.

  10. Chemical, electronic, and magnetic structure of LaFeCoSi alloy: Surface and bulk properties

    International Nuclear Information System (INIS)

    Lollobrigida, V.; Basso, V.; Kuepferling, M.; Coïsson, M.; Olivetti, E. S.; Celegato, F.; Borgatti, F.; Torelli, P.; Panaccione, G.; Tortora, L.; Stefani, G.; Offi, F.

    2014-01-01

    We investigate the chemical, electronic, and magnetic structure of the magnetocaloric LaFeCoSi compound with bulk and surface sensitive techniques. We put in evidence that the surface retains a soft ferromagnetic behavior at temperatures higher than the Curie temperature of the bulk due to the presence of Fe clusters at the surface only. This peculiar magnetic surface effect is attributed to the exchange interaction between the ferromagnetic Fe clusters located at the surface and the bulk magnetocaloric alloy, and it is used here to monitor the magnetic properties of the alloy itself.

  11. Tuning the electronic properties at the surface of BaBiO{sub 3} thin films

    Energy Technology Data Exchange (ETDEWEB)

    Ferreyra, C. [GIyA y INN, CNEA, Av.Gral Paz 1499, (1650), San Martín, Buenos Aires (Argentina); Departamento de Física, Facultad Ciencias Exactas y Naturales, Universidad de Buenos Aires (Argentina); Guller, F.; Llois, A. M.; Vildosola, V. [GIyA y INN, CNEA, Av.Gral Paz 1499, (1650), San Martín, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) (Argentina); Marchini, F.; Williams, F. J. [Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) (Argentina); Departamento de Química Inorgánica, Analítica y Química-Física, INQUIMAE-CONICET, Facultad Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellón 2, Ciudad Universitaria, Buenos Aires (Argentina); Lüders, U. [CRISMAT, CNRS UMR 6508, ENSICAEN, 6 Boulevard Maréchal Juin, 14050 Caen Cedex 4 (France); Albornoz, C. [GIyA y INN, CNEA, Av.Gral Paz 1499, (1650), San Martín, Buenos Aires (Argentina); Leyva, A. G. [GIyA y INN, CNEA, Av.Gral Paz 1499, (1650), San Martín, Buenos Aires (Argentina); Escuela de Ciencia y Tecnología, UNSAM, Campus Miguelete, (1650), San Martín, Buenos Aires (Argentina); and others

    2016-06-15

    The presence of 2D electron gases at surfaces or interfaces in oxide thin films remains a hot topic in condensed matter physics. In particular, BaBiO{sub 3} appears as a very interesting system as it was theoretically proposed that its (001) surface should become metallic if a Bi-termination is achieved (Vildosola et al., PRL 110, 206805 (2013)). Here we report on the preparation by pulsed laser deposition and characterization of BaBiO{sub 3} thin films on silicon. We show that the texture of the films can be tuned by controlling the growth conditions, being possible to stabilize strongly (100)-textured films. We find significant differences on the spectroscopic and transport properties between (100)-textured and non-textured films. We rationalize these experimental results by performing first principles calculations, which indicate the existence of electron doping at the (100) surface. This stabilizes Bi ions in a 3+ state, shortens Bi-O bonds and reduces the electronic band gap, increasing the surface conductivity. Our results emphasize the importance of surface effects on the electronic properties of perovskites, and provide strategies to design novel oxide heterostructures with potential interface-related 2D electron gases.

  12. Effects of surface functionalization on the electronic and structural properties of carbon nanotubes: A computational approach

    Science.gov (United States)

    Ribeiro, M. S.; Pascoini, A. L.; Knupp, W. G.; Camps, I.

    2017-12-01

    Carbon nanotubes (CNTs) have important electronic, mechanical and optical properties. These features may be different when comparing a pristine nanotube with other presenting its surface functionalized. These changes can be explored in areas of research and application, such as construction of nanodevices that act as sensors and filters. Following this idea, in the current work, we present the results from a systematic study of CNT's surface functionalized with hydroxyl and carboxyl groups. Using the entropy as selection criterion, we filtered a library of 10k stochastically generated complexes for each functional concentration (5, 10, 15, 20 and 25%). The structurally related parameters (root-mean-square deviation, entropy, and volume/area) have a monotonic relationship with functionalization concentration. Differently, the electronic parameters (frontier molecular orbital energies, electronic gap, molecular hardness, and electrophilicity index) present and oscillatory behavior. For a set of concentrations, the nanotubes present spin polarized properties that can be used in spintronics.

  13. Electronic and Optical Properties of Aluminum Oxide Before and After Surface Reduction by Ar+ Bombardment

    Directory of Open Access Journals (Sweden)

    D. Tahir

    2014-08-01

    Full Text Available The electronic and optical properties of a-Al2O3 after induced by 3-keV Ar+ sputtering have been studied quantitatively by use of reflection electron energy loss spectroscopy (REELS spectra. The band gap values of a-Al2O3 was determined from the onset values of the energy loss spectrum to the background level of REELS spectra as a function of time Ar+ bombardment. The bandgap changes from 8.4 eV before sputtering to 6.2 eV after 4 minutes of sputtering.The optical properties of α-Al2O3 thin films have been determined by comparing the experimental cross section obtained from reflection electron energy loss spectroscopy with the theoretical inelastic scattering cross section, deduced from the simulated energy loss function (ELF by using QUEELS-ε(k-REELS software. The peak assignments are based on ELF and compared with reported data on the electronic structure of α-Al2O3 obtained using different techniques. The results demonstrate that the electronic and optical properties before and after surface reduction will provide further understanding in the fundamental properties of α-Al2O3 which will be useful in the design, modeling and analysis of devices applications performance.

  14. Electron beam irradiation effects on the mechanical, thermal and surface properties of a fluoroelastomer

    International Nuclear Information System (INIS)

    Giovedi, Claudia; Pino, Eddy Segura; Rossi, Marcelo Rabello; Machado, Luci Diva Brocardo

    2007-01-01

    Fluoroelastomer can be used as a sealing material for different purposes. The aim of this work is the evaluation of the effects of the ionizing radiation of an electron beam (EB) on the mechanical, thermal and surface properties of a commercial fluoroelastomer containing carbon black and inorganic fillers. The material was irradiated with overall doses between 10 and 250 kGy. Tensile strength (stress and strain at break), hardness (Shore A) and compression set were evaluated. Thermal behavior was evaluated by thermogravimetric analysis and differential scanning calorimetry. Surface modifications were inspected using scanning electron microscopy (SEM) and optical microscopy. The experiments have shown that EB irradiation promotes beneficial changes in the fluoroelastomer tensile strength behavior while compression set remain constant and the glass transition temperature increases. The SEM micrographs have shown compactness in the irradiated samples, although optical observations showed no surface morphology changes

  15. Impact of Surface Treatment on the Structural and Electronic Properties of Polished CdZnTe Surfaces for Radiation Detectors

    Science.gov (United States)

    Tari, Suleyman; Aqariden, F.; Chang, Y.; Grein, C.; Li, Jin; Kioussis, N.

    2013-11-01

    We present the effects of surface treatments on the structural and electronic properties of chemomechanically polished Cd0.9Zn0.1Te before contact deposition. Specifically, polished CdZnTe (CZT) samples were treated with four distinct chemical etchants: (1) bromine methanol (BM), (2) bromine in lactic acid, (3) bromine in methanol followed by bromine-20% lactic acid in ethylene glycol, and (4) hydrochloric acid (HCl). The surface structure and surface electronic properties were studied with atomic force microscopy (AFM) and x-ray photoelectron spectroscopy (XPS). AFM images showed that three of the four etchants significantly altered the surface morphology and structure of CZT. All etchants created smoother surfaces; however, all except HCl also introduced high densities of defects. HCl was found to not affect the surface structure. XPS measurements indicated that a thick, ˜3 nm to 4 nm, TeO2 layer formed about 1 h after etching; hence, it is very important to process devices immediately after etching to prevent oxide formation.

  16. Temperature-dependent electronic decay profiles in CZT: probe of bulk and surface properties

    Science.gov (United States)

    Kessick, Royal; Maupin, Hugh; Tepper, Gary C.; Szeles, Csaba

    2003-01-01

    The electronic performance of CZT-based gamma radiation spectrometers is governed by a synergism of bulk and surface properties. Compensation is used to increase the bulk resistivity of Cd1-xZnxTe (x~0.1), but the same electronic states that are introduced to increase the material resistivity can also trap charge and reduce the carrier lifetime. Electrical and mechanical surface defects introduced during or subsequent to crystal harvesting are also known to interfere with device performance. Using a contactless, pulsed laser microwave cavity perturbation technique, electronic decay profiles were studied in high pressure Bridgman CZT as a function of temperature. The electronic decay profile was found to depend very strongly on temperature and was modeled using a function consisting of two exponential terms with temperature-dependent amplitudes and time constants. The model was used to relate the observed temperature dependent decay kinetics in CZT to specific trap energies. It was found that, at low temperatures, the electronic decay process is dominated by a deep trap with an energy of approximately 0.69 +/- 0.1 eV from the band edge. As the temperature is increased, the charge trapping becomes dominated by a second trap with an energy of approximately 0.60 +/- 0.1 eV from the band edge. Surface damage introduces additional charge traps that significantly alter the decay kinetics particularly at low temperatures.

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

    Science.gov (United States)

    Deferme, Wim

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

  18. Structural and electronic properties of low-index stoichiometric BiOI surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Dai, Wen-Wu; Zhao, Zong-Yan, E-mail: zzy@kmust.edu.cn

    2017-06-01

    As promising photocatalyst driven by visible-light, BiOI has attracted more and more attention in the past years. However, the surface structure and properties of BiOI that is the most important place for the photocatalytic have not been investigated in details. To this end, density functional theory was performed to calculate the structural and electronic properties of four low-index stoichiometric surfaces of BiOI. It is found that the relaxation of the low-index BiOI surfaces are relatively small, especially the (001) surface. Thus, the surface energies of BiOI are very relatively small. Moreover, there are a few surface states below the bottom of conduction band in the first layer except the (001) surface, which maybe capture the photo-excited carriers. In all of the most stable terminated planes, all the dangling bonds are cleaved from the broken Bi-O bonds. In the case of (001) surface, the dangling bond density of Bi atoms for the (001) surface is zero per square nano. Therefore, the (001) surface is thermodynamically lowest-energy surface of BiOI, and it is the predominant surface (51.4%). As a final remark, the dangling bonds density of bismuth atoms determines not only the surface energy, but also the surface relaxation. Finally, the equilibrium morphology of BiOI was also proposed and provided, which is determined through the Wulff construction. These results will help us to better understand the underlying photocatalytic mechanism that is related to BiOI surfaces, and provide theoretical support for some experimental studies about BiOI-based photocatalyst in future. - Highlights: • Four low-index BiOI surfaces have been calculated by DFT method. • The relaxations of the low-index BiOI surfaces are relatively small. • There are a few surface states below the bottom of conduction band in the first layer. • The dangling bonds density of bismuth atoms determines not only the surface energy, but also the surface relaxation. • The thermodynamic

  19. Adjusting the electronic properties and gas reactivity of epitaxial graphene by thin surface metallization

    Energy Technology Data Exchange (ETDEWEB)

    Eriksson, Jens, E-mail: jenser@ifm.liu.se; Puglisi, Donatella; Kang, Yu Hsuan; Yakimova, Rositza; Lloyd Spetz, Anita

    2014-04-15

    Graphene-based chemical gas sensors normally show ultra-high sensitivity to certain gas molecules but at the same time suffer from poor selectivity and slow response and recovery times. Several approaches based on functionalization or modification of the graphene surface have been demonstrated as means to improve these issues, but most such measures result in poor reproducibility. In this study we investigate reproducible graphene surface modifications by sputter deposition of thin nanostructured Au or Pt layers. It is demonstrated that under the right metallization conditions the electronic properties of the surface remain those of graphene, while the surface chemistry is modified to improve sensitivity, selectivity and speed of response to nitrogen dioxide.

  20. Investigations of the Electronic Properties and Surface Structures of Aluminium-Rich Quasicrystalline Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Barrow, Jason A. [Iowa State Univ., Ames, IA (United States)

    2003-01-01

    The work presented in this dissertation has investigated three distinct areas of interest in the field of quasicrystals: bulk structure, transport properties, and electronic structure. First, they have described the results of a study which explored the fundamental interactions between the atomic species of the icosahedral Al-Pd-Mn quasicrystal. The goal of this work was to determine whether the pseudo-MacKay or Bergman type clusters have a special stability or are merely a geometric coincidence. This was carried out by using laser vaporization to produce gas-phase metal clusters, which were analyzed using time-of-flight mass spectrometry. Both the kinetic and thermodynamic stabilities of the clusters were probed. The data indicated no special stability for either pseudo-MacKay or Bergman type clusters as isolated units. This, however, is not proof that these clusters are simply a geometric coincidence. It is possible that such clusters only have stability in the framework of the bulk matrix and do not exist as isolated units. Next, they have reported their investigations of the bulk thermal transport properties of a decagonal Al-Ni-Co two dimensional quasicrystal in the temperature range 373K-873K. The properties of a sample oriented along the periodic axis and another oriented along the aperiodic axis were measured. A high degree of anisotropy was observed between the aperiodic and periodic directions. Additionally, the properties were measured for a sample miscut to an orientation 45° off-axis. The properties of the miscut sample were shown to have good agreement with a theoretical model used to describe thermal transport in metallic single crystals. This model only considers thermal transport by a free-electron gas; therefore, agreement with experimental data suggests the validity of the Drude free-electron model for the decagonal Al-Ni-Co at these temperatures. Consequently, the observed anisotropy may be adequately described using classical transport

  1. Structural, electronic and magnetic properties of Mn3N2(0 0 1) surfaces

    International Nuclear Information System (INIS)

    Guerrero-Sánchez, J.; Mandru, Andrada-Oana; Wang, Kangkang; Takeuchi, Noboru; Cocoletzi, Gregorio H.; Smith, Arthur R.

    2015-01-01

    Graphical abstract: - Abstract: Spin-polarized first-principles total energy calculations have been performed to study the structural, electronic and magnetic properties of Mn 3 N 2 (0 0 1) surfaces. It is found that three surface terminations are energetically stable, in agreement with previous scanning tunneling microscopy experiments that have found three different electronic contrasts in their images. It is also found that in all three cases, the topmost layer has a MnN stoichiometry. Density of states calculations show a metallic behavior for all the stable structures with the most important contribution close to the Fermi level coming from the Mn-d orbitals. Our Tersoff–Hamann scanning tunneling microscopy simulations are in good agreement with previous experimental results.

  2. Investigation of the electron emission properties of silver: From exposed to ambient atmosphere Ag surface to ion-cleaned Ag surface

    Energy Technology Data Exchange (ETDEWEB)

    Gineste, T., E-mail: Thomas.Gineste@onera.fr [ONERA The French Aerospace Lab, 31055 Toulouse (France); Belhaj, M. [ONERA The French Aerospace Lab, 31055 Toulouse (France); Teyssedre, G. [LAPLACE - Laboratoire Plasma et Conversion d’Energie -UMR 5213, Université Paul Sabatier - 118, route de Narbonne, 31062 Toulouse Cedex (France); Puech, J. [CNES, 18 Avenue Edouard Belin 31055 Toulouse Cédex 9 (France)

    2015-12-30

    Highlights: • We investigated the electron emission yield of an air exposed Ag to a cleaned Ag. • Air exposed Ag sample was cleaned by ion Ar etching. • Surface composition was determined by AES. • Electron emission yield was related to surface composition evolution. • Natural contamination hugely influence electron properties of Ag sample. - Abstract: Electron emission properties of materials are highly dependent to the surface and the first nanometres subsurface. Technical materials, i.e. used within applications are ordinarily exposed to atmosphere, which interacts with the surface. The contamination layer building up at the surface of materials and/or oxidation layer affects dramatically the electron emission proprieties. In this paper, starting from 99.99% pure silver sample, exposed 4 years to ambient atmosphere, we monitored the variations of the electron emission properties and the surface composition during step by step ion etching procedure.

  3. Surface and Bulk Electronic Structure and Chemisorption Properties of Titanium and Vanadium Oxides

    Science.gov (United States)

    Smith, Kevin Eugene

    The unusual electronic properties of Ti _2O_3 and V _2O_3, in particular the metal-insulator transitions which they undergo, have produced widespread interest in the physics of these materials, while the use of titanium and vanadium oxides as catalysts and catalyst supports makes a detailed understanding of their surface properties of great importance. The electronic structure and gas adsorption properties of single crystal titanium and vanadium oxides have been studied here using ultraviolet and x-ray photoemission spectroscopy, synchrotron radiation, Auger electron spectroscopy and low energy electron diffraction. Spatially anisotropic resonant photoemission from 3d states in Ti_2O_3 and V_2O_3 was observed and shown to originate from localised molecular orbitals. This contrasts with an energy analysis of the photoemission data which revealed dispersing, delocalised d-bands in both oxides. A large resonance was observed in the O 2p emission at the cation 3p to 3d absorption edge in Ti_2O _3 which is inconsistent with hybridisation, indicating the possible existence of inter-atomic resonances. The first detailed photoemission observation of metal-insulator transitions in Cr-doped V_2O _3 is reported; large changes in the density of states at the Fermi level are seen at these transitions. The surface electronic structure of single crystal TiO_2, Ti_2O _3 and V_2O _3 was found to be indistinguishable from that of the bulk. The interaction of SO_2 with these oxides was extensively studied since sulfur is a notorious catalyst poison. SO_2 reacts vigorously with the titanium oxides, dissociating in the presence of Ti^{3+} cations to form TiO_2 and TiS _2; in their absence no reaction occurs. Surprisingly, SO_2 reacts very weakly with V _2O_3, adsorbing in both dissociated and molecular form. Additionally, only a weak reaction of H_2S and TiO _2 was found. The electronic structure of these oxides is shown to be extremely complex, displaying both localised and

  4. Electronic and structural properties of TiB2: Bulk, surface, and nanoscale effects

    International Nuclear Information System (INIS)

    Volonakis, George; Tsetseris, Leonidas; Logothetidis, Stergios

    2011-01-01

    Titanium diboride (TiB 2 ), is a widely used hard material that comprises graphene-like layers of B and intercalated Ti atoms. Here we report the results of extensive first-principles calculations on key properties of bulk TiB 2 , TiB 2 surfaces, and TiB 2 nanocrystals (NCs). The computational approach is first validated based on the agreement between calculated structural and electronic properties of bulk TiB 2 and available experimental and theoretical data. We then obtain the formation energies for several surface cuts and use these values to construct TiB 2 NCs based on the Wulff theorem. Finally, we demonstrate by studying the adsorption of small molecules that hydrogen and oxygen adatoms can be attached through strongly exothermic chemisorption reactions on TiB 2 surfaces. Likewise, water molecules bind on various TiB 2 surfaces and NC facets, with an energetic preference for the latter. The results are relevant to applications that depend on reactivity-related TiB 2 properties, for example resistance to corrosion and interactions with water-based solutions.

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

    Science.gov (United States)

    Bouhmaida, Nouzha; Ghermani, Nour Eddine

    2008-07-14

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

  6. Synthesis and electronic properties of chemically functionalized graphene on metal surfaces

    International Nuclear Information System (INIS)

    Grüneis, Alexander

    2013-01-01

    A review on the electronic properties, growth and functionalization of graphene on metals is presented. Starting from the derivation of the electronic properties of an isolated graphene layer using the nearest neighbor tight-binding (TB) approximation for π and σ electrons, the TB model is then extended to third-nearest neighbors and interlayer coupling. The latter is relevant to few-layer graphene and graphite. Next, the conditions under which epitaxial graphene can be obtained by chemical vapor deposition are reviewed with a particular emphasis on the Ni(111) surface. Regarding functionalization, I first discuss the intercalation of monolayer Au into the graphene/Ni(111) interface, which renders graphene quasi-free-standing. The Au intercalated quasi-free-standing graphene is then the basis for chemical functionalization. Functionalization of graphene is classified into covalent, ionic and substitutional functionalization. As archetypical examples for these three possibilities I discuss covalent functionalization by hydrogen, ionic functionalization by alkali metals and substitutional functionalization by nitrogen heteroatoms.

  7. Electronic Properties of Metallic Nanoclusters on Semiconductor Surfaces: Implications for Nanoelectronic Device Applications

    International Nuclear Information System (INIS)

    Lee, Takhee; Liu Jia; Chen, N.-P.; Andres, R.P.; Janes, D.B.; Reifenberger, R.

    2000-01-01

    We review current research on the electronic properties of nanoscale metallic islands and clusters deposited on semiconductor substrates. Reported results for a number of nanoscale metal-semiconductor systems are summarized in terms of their fabrication and characterization. In addition to the issues faced in large-area metal-semiconductor systems, nano-systems present unique challenges in both the realization of well-controlled interfaces at the nanoscale and the ability to adequately characterize their electrical properties. Imaging by scanning tunneling microscopy as well as electrical characterization by current-voltage spectroscopy enable the study of the electrical properties of nanoclusters/semiconductor systems at the nanoscale. As an example of the low-resistance interfaces that can be realized, low-resistance nanocontacts consisting of metal nanoclusters deposited on specially designed ohmic contact structures are described. To illustrate a possible path to employing metal/semiconductor nanostructures in nanoelectronic applications, we also describe the fabrication and performance of uniform 2-D arrays of such metallic clusters on semiconductor substrates. Using self-assembly techniques involving conjugated organic tether molecules, arrays of nanoclusters have been formed in both unpatterned and patterned regions on semiconductor surfaces. Imaging and electrical characterization via scanning tunneling microscopy/spectroscopy indicate that high quality local ordering has been achieved within the arrays and that the clusters are electronically coupled to the semiconductor substrate via the low-resistance metal/semiconductor interface

  8. Electron Beam Irradiation Effect on the Mechanical, Thermal and Surface Properties of Fluoroelastomer

    International Nuclear Information System (INIS)

    Machado, L. D. B.

    2006-01-01

    Fluoroelastomer is a polymer used as a sealing material due to some excellent properties comparing to other elastomers, such as resistance to high temperatures and to aggressive chemical substances. The aim of this work was to evaluate the effect of the ionizing radiation of electron beam (EB) on the mechanical, thermal and surface properties of this elastomeric material. The fluoroelastomer studied in this work was a commercial product obtained by a conventional curing process, containing carbon black and other inorganic fillers. This material was irradiated with energetic electrons and the overall doses were 10, 25, 50, 75, 100, 125, 150, 175, 200 and 250 kGy. The evaluated mechanical properties were tensile strength (stress and strain at break), hardness (Shore A) and compression set. Thermogravimetric analysis (TG) and differential scanning calorimetry (DSC) were used to evaluate the thermal behavior of the irradiated material. Surface modification on the fracture specimens was verified with scanning electron microscopy (SEM) and using an optical microscope on line to a computer. Tensile strength tests have shown that the tensile stress at break increases 34 % and total strain decreases considerably, from 347 % to 109 %, in the range of radiation dose applied. Shore A hardness values increase 15 % in the range of radiation dose studied. The compression set data showed that the values remain stable independent of the radiation dose applied. Thermogravimetric curves showed that there are no large variations on the onset temperatures for all samples in the range of radiation doses applied. On the other hand, DCS curves showed a progressive increase of the glass transition temperature, from 3.3 degree for non-irradiated sample to 12.9 degree for sample irradiated with 250 kGy. SEM micrographs showed a more homogeneous morphological aspect of the fracture surfaces with the increase of the applied dose. The results have shown that EB radiation, in the studied

  9. Structure and properties of titanium surface layers after electron beam alloying with powder mixtures containing carbon

    International Nuclear Information System (INIS)

    Lenivtseva, O.G.; Bataev, I.A.; Golkovskii, M.G.; Bataev, A.A.; Samoilenko, V.V.; Plotnikova, N.V.

    2015-01-01

    Highlights: • Wear resistant coatings up to 2 mm thick were clad on titanium by an electron beam in air. • The microhardness of the alloys was increased from 2 to 8 GPa due to the formation of TiC particles. • Alloying of titanium increased the abrasive wear resistance of the alloy by a factor of 9.3. - Abstract: The structure and tribological properties of commercially pure titanium (cp-Ti) samples after non-vacuum electron beam surface alloying with carbon were studied. Two types of powders were used to introduce carbon in surface layer of cp-Ti: titanium carbide (TiC) and mixture of pure titanium and graphite (“Ti + C”). Single layer and multilayer coatings were studied. Application of electron beam for alloying provided cladding rate of 4.5 m 2 /h. The thickness of the clad coatings was 1.6–2.0 mm. The main phases received after “Ti + C” powder cladding were α-titanium, TiC, and retained graphite. In the samples obtained by cladding of TiC, graphite was not observed. A factor determining the microhardness and tribological properties of the cladded layer was the volume fraction of TiC. Maximum coating microhardness of 8 GPa was obtained by cladding of single layer of TiC powder or two layers of the “Ti + C” mixture. Two types of tests were carried out to evaluate the wear resistance of the samples. In friction tests against loose abrasive particles, the wear rate of the best samples was 9.3 times lower than that of cp-Ti. In wear tests using fixed abrasive particles, the relative wear resistance of the best samples was 2.3 times higher than that of cp-Ti.

  10. Theoretical studies of growth processes and electronic properties of nanostructures on surfaces

    Science.gov (United States)

    Mo, Yina

    Low dimensional nanostructures have been of particular interest because of their potential applications in both theoretical studies and industrial use. Although great efforts have been put into obtaining better understanding of the formation and properties of these materials, many questions still remain unanswered. This thesis work has focused on theoretical studies of (1) the growth processes of magnetic nanowires on transition-metal surfaces, (2) the dynamics of pentacene thin-film growth and island structures on inert surfaces, and (3) our proposal of a new type of semiconducting nanotube. In the first study, we elucidated a novel and intriguing kinetic pathway for the formation of Fe nanowires on the upper edge of a monatomic-layer-high step on Cu(111) using first-principles calculations. The identification of a hidden fundamental Fe basal line within the Cu steps prior to the formation of the apparent upper step edge Fe wire produces a totally different view of step-decorating wire structures and offers new possibilities for the study of the properties of these wires. Subsequent experiments with scanning tunneling microscopy unambiguously established the essential role of embedded Fe atoms as precursors to monatomic wire growth. A more general study of adatom behavior near transition-metal step edges illustrated a systematic trend in the adatom energetics and kinetics, resulted from the electronic interactions between the adatom and the surfaces. This work opens the possibility of controlled manufacturing of one-dimensional nanowires. In the second study, we investigated pentacene thin-films on H-diamond, H-silica and OH-silica surfaces via force field molecular dynamics simulations. Pentacene island structures on these surfaces were identified and found to have a 90-degree rotation relative to the structure proposed by some experimental groups. Our work may facilitate the design and control of experimental pentacene thin-film growth, and thus the development

  11. Electronic properties of dislocations introduced mechanically at room temperature on a single crystal silicon surface

    International Nuclear Information System (INIS)

    Ogawa, Masatoshi; Kamiya, Shoji; Izumi, Hayato; Tokuda, Yutaka

    2012-01-01

    This paper focuses on the effects of temperature and environment on the electronic properties of dislocations in n-type single crystal silicon near the surface. Deep level transient spectroscopy (DLTS) analyses were carried out with Schottky electrodes and p + -n junctions. The trap level, originally found at E C -0.50 eV (as commonly reported), shifted to a shallower level at E C -0.23 eV after a heat treatment at 350 K in an inert environment. The same heat treatment in lab air, however, did not cause any shift. The trap level shifted by the heat treatment in an inert environment was found to revert back to the original level when the specimens were exposed to lab air again. Therefore, the intrinsic trap level is expected to occur at E C -0.23 eV and shift sensitively with gas adsorption in air.

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

    International Nuclear Information System (INIS)

    Bialek, Beata; Lee, Jaeil

    2011-01-01

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

  13. Magnetite Fe3O4 (111) Surfaces: Impact of Defects on Structure, Stability, and Electronic Properties

    KAUST Repository

    Noh, Jung Hyun

    2015-08-04

    We present a comprehensive investigation, via first-principles density functional theory (DFT) calculations, of various surface terminations of magnetite, Fe3O4 (111), a major iron oxide which has also a number of applications in electronics and spintronics. We compare the thermodynamic stability and electronic structure among the different surfaces terminations. Interestingly, we find that surfaces modified with point defects and adatoms can be more stable than bulk-like terminations. These surfaces show different surface chemistry, electronic structures and distinctive spin polarization features near the Fermi level from those previously considered in the literature. Our studies provide an atomic level insight for magnetite surfaces, which is a necessary step to understanding their interfaces with organic layers in OLED and spintronic devices.

  14. Self-assembled monolayers of Lewis bases: effects on surface and interfacial electronic properties in III-V optical semiconductors

    Science.gov (United States)

    Dorsten, J. F.; Maslar, James E.; Zhang, Ying; Rauchfuss, T. B.; Bohn, Paul W.; Agarwala, S.; Adesida, Ilesanmi; Caneau, Catherine; Bhat, Rajaram J.

    1994-07-01

    The nature and disposition of surface states can have a dramatic effect on the near-surface electronic properties in semiconductor heterostructures. In particular the lack of a well-defined surface oxide in III-V materials means that surface band bending can cause surface recombination velocities to be up to 103 larger than in Si-based materials. Raman scattering by coupled longitudinal optic phonons and 2D electron gas electrons in In0.52Al0.48AsIn0.53Ga0.47As (delta) -doped heterostructures is used to demonstrate the extreme sensitivity to surface states. The two highest frequency modes, of the three coupled electron-phonon modes expected in this system, were observed, with the L+ mode being identified for the first time in InGaAs-based systems. The large dispersion of this mode makes it a particularly sensitive probe for changes in such properties as carrier concentration and subband energy. For structures with higher carrier concentrations coupling of the longitudinal optic phonon to multiple electron intersubband transitions is resolved. In order to passivate native surface states organic thiols are being investigated. Measurements on bulk GaAs indicate a change in the surface depletion region thickness, within the abrupt junction model, of up to 50 angstrom (ca. 30%). Changes in carrier scattering times up to 50% have also been observed.

  15. Surface-Bound Molecular Film Structure Effects on Electronic and Magnetic Properties

    Science.gov (United States)

    Pronschinske, Alex M.

    This thesis dissertation will discuss the importance of understanding the driving forces of molecular assembly on surfaces and the need to characterize the electronic and magnetic properties of the resulting organic films. Furthermore, experimental results on model organic molecular assemblies, benzoate on Cu(110) and Fe[(H2BPz2)2bpy] ("Fe-bpy") on Au(111), and their novel film properties will be presented. The primary experimental techniques used in this work are scanning tunneling microscopy and spectroscopy (STM, STS), and so a theoretical characterization of constant current distance-voltage STS (z(V)-STS) will also be developed. Deposition of benzoic acid (C6H5COOH) on to Cu(110) will be used to create a diverse molecular environment of benzoate molecules (C6H5COO+). In this film we will utilize structural phases consisting of co-existing orientation (alpha-phase) and uniform molecular orientation (c(8x2) phase) to probe electric potential variation across the surface of the film. Using z( V)-STS find that the electron affinity level of a molecule's near-neighbor will exert a substrate-mediated influence on the energy of the molecule's image potential state; which we describe using a 1-D dielectric continuum model. Motivated by the unique utility of z(V)-STS for gentle probing of molecular electronic structure and electric potential we perform a thorough theoretical characterize of z( V)-STS. We derive a differential equation for simulating z(V)-STS spectra under the standard approximation of a square tunneling barrier. Moreover, we derive an equation for sample density of states (DOS) that is applicable for all modes of STS. The central result of this work for interpretation of z(V)-STS results is a characterization of systematic error between state energy and z(V)-STS peak location, as well we show that empirical normalization procedure for removing background distortion from constant height current-voltage STS, (V/I)dI/dV, is also applicable to z(V)-STS is

  16. Effect of Ag Doping on the Electronic Structure and Optical Properties of ZnO(0001 Surface

    Directory of Open Access Journals (Sweden)

    Xiang Qian

    2018-01-01

    Full Text Available Using first-principle calculations, the geometrical structure, the electronic and optical properties of Ag-doped ZnO(0001 surface have been investigated. We found that Ag-doped ZnO(0001 surface is more easily formed on the first layer. On the other hand, the doped surface has gradually become an equipotential body, showing obvious metallic characteristics. We found that a new peak appeared in the low energy region after Ag doping, which was mainly due to the electron transition between the two orbital levels of Ag-4d and O-2p.

  17. Structural, electronic and mechanical properties of inner surface modified imogolite nanotubes

    Directory of Open Access Journals (Sweden)

    Maurício Chagas Da Silva

    2015-03-01

    Full Text Available The electronic, structural and mechanical properties of the modified imogolites have been investigated using self consistent charge-density functional-tight binding method with a posteriori treatment of the dispersion interaction (SCC-DFTB-D. The zigzag (12,0 imogolite has been used as the initial structure for the calculations. The functionalization of the interior (12,0 imogolite nanotubes by organosilanes and by heat treatment leading to the dehydroxylation of the silanols were investigated. The reaction of the silanols with the trimethylmethoxysilanes is favored and the arrangement of the different substitutions that leads to the most symmetrical structures are preferred. The Young moduli and band gaps are slightly decreased. However, the dehydroxylation of the silanol groups in the inner surface of the imogolite leads to the increase of the Young moduli and a drastic decrease of the band gap of about 4.4 eV. It has been shown that the degree of the dehydroxylation can be controlled by heat treatment and tune the band gap, eventually, leading to a semiconductor material with well defined nanotube structure.

  18. Multilayer epitaxial graphene grown on the SiC (000- 1) surface; structure and electronic properties

    Energy Technology Data Exchange (ETDEWEB)

    Sprinkle, M.; Hicks, J.; Tejeda, A.; Taleb-Ibrahimi, A.; Le Fevre, P.; Bertran, F.; Tinkey, H.; Clark, M.C.; Soukiassian, P.; Martinotti, D.; Hass, J.; Conrad, E.H. (CNRS-UMR); (CEAS); (GIT)

    2010-10-22

    We review the progress towards developing epitaxial graphene as a material for carbon electronics. In particular, we discuss improvements in epitaxial graphene growth, interface control and the understanding of multilayer epitaxial graphene's (MEG's) electronic properties. Although graphene grown on both polar faces of SiC will be discussed, our discussions will focus on graphene grown on the (000{bar 1}) C-face of SiC. The unique properties of C-face MEG have become apparent. These films behave electronically like a stack of nearly independent graphene sheets rather than a thin Bernal stacked graphite sample. The origins of multilayer graphene's electronic behaviour are its unique highly ordered stacking of non-Bernal rotated graphene planes. While these rotations do not significantly affect the inter-layer interactions, they do break the stacking symmetry of graphite. It is this broken symmetry that leads to each sheet behaving like isolated graphene planes.

  19. Structure and electronic properties of the V 2O 3(0001) surface: ab initio density functional theory cluster studies

    Science.gov (United States)

    Czekaj, I.; Witko, M.; Hermann, K.

    2003-02-01

    Electronic properties of the V 2O 3(0001) surface are studied using ab initio density functional theory method. In addition, the nature of surface V-O bonding as well as the electronic states of the structurally different surface oxygen and vanadium sites are discussed and compared with bulk oxygen/vanadium centers. The (0001) surface of vanadium sesquioxide is modeled using clusters of different size where the three ideal bulk-terminated surfaces, denoted as VV 'O (terminated by a double layer of vanadium atoms), V 'OV (terminated by one layer of V atoms), and OVV ' (terminated by one layer of oxygen atoms), are considered. For these surface terminations electronic properties of various surface and bulk centers are discussed. The results confirm bonding in vanadium sesquioxide as a mixture of ionic and covalent characters. Further, charging of structurally non-equivalent surface vanadium and oxygen sites is found to increase with the corresponding coordination number. Large differences in charging between surface and bulk vanadium atoms are found. In addition, the strong interaction between neighboring vanadium ions are observed.

  20. Structural stability and the electronic and magnetic properties of ferrimagnetic Mn4N(0 0 1) surfaces

    International Nuclear Information System (INIS)

    Guerrero-Sánchez, J.; Takeuchi, Noboru

    2017-01-01

    Highlights: • Surface formation energy calculations demonstrate a N-dependent stability. • The magnetic alignment of these surfaces remains bulk-like, in a ferrimagnetic fashion. • A ferrimagnetic behavior in both structures is confirmed by density of states calculations. - Abstract: We have carried out spin-polarized first principles calculations to describe the surface stability and the electronic and magnetic properties of Mn 4 N(0 0 1) surfaces. Results show two different surface terminations with different N content. The surface formation energies indicate that for manganese rich conditions the most stable structure is a MnN terminated surface. Whereas, from intermediate to nitrogen rich conditions, a MnN terminated surface with excess of nitrogen atoms is the most favorable. The stability of these surfaces can be traced to the formation of Mn–N bonds at the surface. The stable surfaces are Ferrimagnetic along the direction perpendicular to the surface, retaining a bulk-like behavior. However, there is a decrease in the Mn magnetic moments due to the presence of the surface. Density of states shows an asymmetric behavior, inherent of a Ferrimagnetic state. Finally, the surfaces are metallic with the main contributions around the Fermi level coming from the Mn-d orbitals. The knowledge about the atomic arrangements of the Mn 4 N surfaces may serve to explain and understand the formation of more complex and technologically applicable ferromagnetic/ferrimagnetic and antiferromagnetic/ferrimagnetic heterostructures.

  1. Surface structure and physicomechanical properties of NiTi exposed to electron beam and ion-plasma treatment

    Science.gov (United States)

    Meisner, Stanislav; Meisner, Ludmila; Rotshtein, Vladimir; Ozur, Grigory; Yakovlev, Evgeny; Semin, Victor; D'yachenko, Filipp

    2017-12-01

    The paper presents research data on the physicomechanical surface properties of NiTi alloy after microsecond low-energy high-current electron beam treatment and subsequent magnetron TiTa coating deposition. Nanoindentation shows that after electron beam treatment, the material at a depth of 2 µm, these properties correspond to their initial values. After subsequent deposition of a TiTa coating 1 µm thick, the material reveals changes in its bulk physicomechanical properties. The dependences of Hµ, δH, and η on the indentation depth h feature three quasilinear portions with constant slopes of Hµ, δH, and η which correlate with the multilayer structure formed in the material during electron beam treatment and coating deposition.

  2. IrPd nanoalloys: simulations, from surface segregation to local electronic properties

    Energy Technology Data Exchange (ETDEWEB)

    Andriamiharintsoa, T. H. [Institut de Physique et Chimie des Matériaux de Strasbourg CNRS-UDS UMR 7504 (France); Rakotomahevitra, A. [Institut pour la Maîtrise de l’Énergie, Faculté des sciences d’Antananarivo (Madagascar); Piccolo, L. [Institut de Recherches sur la Catalyse et l’Environnement de Lyon IRCELYON, UMR 5256 CNRS and Université Lyon 1 (France); Goyhenex, C., E-mail: christine.goyhenex@ipcms.unistra.fr [Institut de Physique et Chimie des Matériaux de Strasbourg CNRS-UDS UMR 7504 (France)

    2015-05-15

    Using semi-empirical modeling, namely tight-binding at different levels of accuracy, the chemical, crystallographic, and electronic structures of bimetallic IrPd nanoparticles are characterized. For the purpose, model cuboctahedral particles containing 561 atoms are considered. Atomistic simulations show that core–shell nanoparticles are highly stable, with a strong surface segregation of Pd, at least for one atomic shell thickness. Within self-consistent tight-binding calculations founded on the density functional theory, an accurate insight is given into the electronic structure of these materials which have a high potential as catalysts.

  3. Dielectric properties of polymer-particle nanocomposites influenced by electronic nature of filler surfaces.

    Science.gov (United States)

    Siddabattuni, Sasidhar; Schuman, Thomas P; Dogan, Fatih

    2013-03-01

    The interface between the polymer and the particle has a critical role in altering the properties of a composite dielectric. Polymer-ceramic nanocomposites are promising dielectric materials for many electronic and power devices, combining the high dielectric constant of ceramic particles with the high dielectric breakdown strength of a polymer. Self-assembled monolayers of electron rich or electron poor organophosphate coupling groups were applied to affect the filler-polymer interface and investigate the role of this interface on composite behavior. The interface has potential to influence dielectric properties, in particular the leakage and breakdown resistance. The composite films synthesized from the modified filler particles dispersed into an epoxy polymer matrix were analyzed by dielectric spectroscopy, breakdown strength, and leakage current measurements. The data indicate that significant reduction in leakage currents and dielectric losses and improvement in dielectric breakdown strengths resulted when electropositive phenyl, electron-withdrawing functional groups were located at the polymer-particle interface. At a 30 vol % particle concentration, dielectric composite films yielded a maximum energy density of ~8 J·cm(-3) for TiO2-epoxy nanocomposites and ~9.5 J·cm(-3) for BaTiO3-epoxy nanocomposites.

  4. Universality and difference of electronic and spin transport properties at the irradiated oxide surface

    Science.gov (United States)

    Wang, Qiuru; Zhang, Wanli; Peng, Bin

    2017-09-01

    The ion irradiation technique is utilized to modify the surface structure of transition metal oxides (TMOs), including SrTiO3 and TiO2. After low-energy Ar+ ion bombardment, oxygen vacancies are introduced into the TMO surface layer, and their resistance decreases with increasing irradiation time. For the two oxides, the temperature-dependent resistivity exhibits different conducting behaviors. Due to the generation of an electron-doped quasi-2D surface layer, the voltage signals of the inverse Rashba-Edelstein effect are extracted in the ion-irradiated TMO with ferromagnetic permalloy films, and the spin transport parameters are respectively calculated from the ferromagnetic resonance measurement data.

  5. Electron microscopy of surfaces

    International Nuclear Information System (INIS)

    Venables, J.A.

    1981-01-01

    Electron beam techniques used to study clean surfaces and surface processes on a microscopic scale are reviewed. Recent experimental examples and possible future developments are discussed. Special emphasis is given to (i) transmission diffraction and microscopy techniques, including atomic imaging; (ii) Auger microscopy on bulk and thin film samples; (iii) secondary electron microscopy, especially low energy secondaries for work-function imaging and photoelectron imaging; and (iv) reflection electron microscopy and diffraction. (orig.)

  6. Atomic layer deposition in nanostructured photovoltaics: tuning optical, electronic and surface properties

    Science.gov (United States)

    Palmstrom, Axel F.; Santra, Pralay K.; Bent, Stacey F.

    2015-07-01

    Nanostructured materials offer key advantages for third-generation photovoltaics, such as the ability to achieve high optical absorption together with enhanced charge carrier collection using low cost components. However, the extensive interfacial areas in nanostructured photovoltaic devices can cause high recombination rates and a high density of surface electronic states. In this feature article, we provide a brief review of some nanostructured photovoltaic technologies including dye-sensitized, quantum dot sensitized and colloidal quantum dot solar cells. We then introduce the technique of atomic layer deposition (ALD), which is a vapor phase deposition method using a sequence of self-limiting surface reaction steps to grow thin, uniform and conformal films. We discuss how ALD has established itself as a promising tool for addressing different aspects of nanostructured photovoltaics. Examples include the use of ALD to synthesize absorber materials for both quantum dot and plasmonic solar cells, to grow barrier layers for dye and quantum dot sensitized solar cells, and to infiltrate coatings into colloidal quantum dot solar cell to improve charge carrier mobilities as well as stability. We also provide an example of monolayer surface modification in which adsorbed ligand molecules on quantum dots are used to tune the band structure of colloidal quantum dot solar cells for improved charge collection. Finally, we comment on the present challenges and future outlook of the use of ALD for nanostructured photovoltaics.

  7. Atomic layer deposition in nanostructured photovoltaics: tuning optical, electronic and surface properties.

    Science.gov (United States)

    Palmstrom, Axel F; Santra, Pralay K; Bent, Stacey F

    2015-08-07

    Nanostructured materials offer key advantages for third-generation photovoltaics, such as the ability to achieve high optical absorption together with enhanced charge carrier collection using low cost components. However, the extensive interfacial areas in nanostructured photovoltaic devices can cause high recombination rates and a high density of surface electronic states. In this feature article, we provide a brief review of some nanostructured photovoltaic technologies including dye-sensitized, quantum dot sensitized and colloidal quantum dot solar cells. We then introduce the technique of atomic layer deposition (ALD), which is a vapor phase deposition method using a sequence of self-limiting surface reaction steps to grow thin, uniform and conformal films. We discuss how ALD has established itself as a promising tool for addressing different aspects of nanostructured photovoltaics. Examples include the use of ALD to synthesize absorber materials for both quantum dot and plasmonic solar cells, to grow barrier layers for dye and quantum dot sensitized solar cells, and to infiltrate coatings into colloidal quantum dot solar cell to improve charge carrier mobilities as well as stability. We also provide an example of monolayer surface modification in which adsorbed ligand molecules on quantum dots are used to tune the band structure of colloidal quantum dot solar cells for improved charge collection. Finally, we comment on the present challenges and future outlook of the use of ALD for nanostructured photovoltaics.

  8. Structural, electronic and magnetic properties of Mn{sub 3}N{sub 2}(0 0 1) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Guerrero-Sánchez, J., E-mail: guerrero@ifuap.buap.mx [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States); Benemérita Universidad Autónoma de Puebla, Instituto de Física “Ing Luis Rivera Terrazas”, Apartado Postal J-48, Puebla 72570 (Mexico); Mandru, Andrada-Oana; Wang, Kangkang [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States); Takeuchi, Noboru [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States); Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autónoma de México, Apartado Postal 14, Ensenada, Baja California, Codigo Postal 22800 (Mexico); Cocoletzi, Gregorio H. [Benemérita Universidad Autónoma de Puebla, Instituto de Física “Ing Luis Rivera Terrazas”, Apartado Postal J-48, Puebla 72570 (Mexico); Smith, Arthur R. [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States)

    2015-11-15

    Graphical abstract: - Abstract: Spin-polarized first-principles total energy calculations have been performed to study the structural, electronic and magnetic properties of Mn{sub 3}N{sub 2}(0 0 1) surfaces. It is found that three surface terminations are energetically stable, in agreement with previous scanning tunneling microscopy experiments that have found three different electronic contrasts in their images. It is also found that in all three cases, the topmost layer has a MnN stoichiometry. Density of states calculations show a metallic behavior for all the stable structures with the most important contribution close to the Fermi level coming from the Mn-d orbitals. Our Tersoff–Hamann scanning tunneling microscopy simulations are in good agreement with previous experimental results.

  9. Electronic properties and assambly of DNA-based molecules on gold surfaces

    DEFF Research Database (Denmark)

    Salvatore, Princia

    evidenced by such AQMS-intercalated systems inspired further studies of the double helical structures in the presence of polycationic compounds, such as hexamine cobalt(III) chloride, magnesium chloride, and spermidine trihydrochloride. The larger multivalent cations are expected to give a more rigid ds....... The spontaneous insertion of AQMS into the DNA double helix, and the chelating geometry of the triply dentate terpy coordinated to several transition metals offered a route to study electronic properties and charge transfer kinetics of the ONs confined at the electrochemical gold/electrolyte interface...... and addressing metal coordination of ONs with the terpyridine ligand in the highly flexible structure ofthe new synthetic unlocked nucleic acid (UNA). Composite voltammetric behaviour for each of the metal-functionalized ONbased monolayers was observed and supported by in situscanning tunnelling microscopy...

  10. Impurities and Electronic Property Variations of Natural MoS 2 Crystal Surfaces

    KAUST Repository

    Addou, Rafik

    2015-09-22

    Room temperature X-ray photoelectron spectroscopy (XPS), inductively coupled plasma mass spectrometry (ICPMS), high resolution Rutherford backscattering spectrometry (HR-RBS), Kelvin probe method, and scanning tunneling microscopy (STM) are employed to study the properties of a freshly exfoliated surface of geological MoS2 crystals. Our findings reveal that the semiconductor 2H-MoS2 exhibits both n- and p-type behavior, and the work function as measured by the Kelvin probe is found to vary from 4.4 to 5.3 eV. The presence of impurities in parts-per-million (ppm) and a surface defect density of up to 8% of the total area could explain the variation of the Fermi level position. High resolution RBS data also show a large variation in the MoSx composition (1.8 < x < 2.05) at the surface. Thus, the variation in the conductivity, the work function, and stoichiometry across small areas of MoS2 will have to be controlled during crystal growth in order to provide high quality uniform materials for future device fabrication. © 2015 American Chemical Society.

  11. Study on the surface electronic properties of Li-containing solids

    Energy Technology Data Exchange (ETDEWEB)

    Matsuura, Fumio; Suzuki, Atsushi; Yamaguchi, Kenji; Yamawaki, M. [Tokyo Univ. (Japan)

    1998-03-01

    The electronic state of Li{sub 2}O surface will be modified by absorption and/or desorption of chemically-active species, such as H{sub 2} and H{sub 2}O. The reactions induced by these species will involve some point defects in the solid. Whereas the high temperature Kelvin probe has proven to be quite effective in obtaining information on the surface reactions between gas and solid, an attempt is being made to incorporate numerical calculation to obtain further information which may not be easily done by experiments. The code employed in the present study is `CRYSTAL`, which employs a self-consistent-field Hartree-Fock method. As a preliminary study, we tried to calculate the change of Fermi Energy as a function of the density of oxygen vacancy. The results revealed that the greater the density of oxygen vacancy, the larger the Fermi Energy of Li{sub 2}O, which was consistent with the experimental results obtained by high temperature Kelvin probe. (author)

  12. Influence of thermal annealing on microstructural, morphological, optical properties and surface electronic structure of copper oxide thin films

    Energy Technology Data Exchange (ETDEWEB)

    Akgul, Funda Aksoy, E-mail: fundaaksoy01@gmail.com [Department of Physics, Nigde University, 51240 Nigde (Turkey); Center for Solar Energy Research and Applications, Middle East Technical University, 06800 Ankara (Turkey); Akgul, Guvenc, E-mail: guvencakgul@gmail.com [Bor Vocational School, Nigde University, 51700 Nigde (Turkey); Center for Solar Energy Research and Applications, Middle East Technical University, 06800 Ankara (Turkey); Yildirim, Nurcan [Department of Physics Engineering, Ankara University, 06100 Ankara (Turkey); Department of Metallurgical and Materials Engineering, Middle East Technical University, 06800 Ankara (Turkey); Unalan, Husnu Emrah [Department of Metallurgical and Materials Engineering, Middle East Technical University, 06800 Ankara (Turkey); Center for Solar Energy Research and Applications, Middle East Technical University, 06800 Ankara (Turkey); Turan, Rasit [Department of Physics, Middle East Technical University, 06800 Ankara (Turkey); Center for Solar Energy Research and Applications, Middle East Technical University, 06800 Ankara (Turkey)

    2014-10-15

    In this study, effect of the post-deposition thermal annealing on copper oxide thin films has been systemically investigated. The copper oxide thin films were chemically deposited on glass substrates by spin-coating. Samples were annealed in air at atmospheric pressure and at different temperatures ranging from 200 to 600°C. The microstructural, morphological, optical properties and surface electronic structure of the thin films have been studied by diagnostic techniques such as X-ray diffraction (XRD), Raman spectroscopy, ultraviolet–visible (UV–VIS) absorption spectroscopy, field emission scanning electron microscopy (FESEM), atomic force microscopy (AFM), and X-ray photoelectron spectroscopy (XPS). The thickness of the films was about 520 nm. Crystallinity and grain size was found to improve with annealing temperature. The optical bandgap of the samples was found to be in between 1.93 and 2.08 eV. Cupric oxide (CuO), cuprous oxide (Cu{sub 2}O) and copper hydroxide (Cu(OH){sub 2}) phases were observed on the surface of as-deposited and 600 °C annealed thin films and relative concentrations of these three phases were found to depend on annealing temperature. A complete characterization reported herein allowed us to better understand the surface properties of copper oxide thin films which could then be used as active layers in optoelectronic devices such as solar cells and photodetectors. - Highlights: • Effect of post-deposition annealing on copper oxide thin films was investigated. • Structural, optical, and electronic properties of the thin films were determined. • Oxidation states of copper oxide thin films were confirmed by XPS analysis. • Mixed phases of CuO and Cu{sub 2}O were found to coexist in copper oxide thin films.

  13. Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110 states

    Directory of Open Access Journals (Sweden)

    H A Badehian

    2015-07-01

    Full Text Available In recent work the structural, electronic and optical properties of BSb compound in bulk and surface (110 states have been studied. Calculations have been performed using Full-Potential Augmented Plane Wave (FP-LAPW method by WIEN2k code in Density Functional Theory (DFT framework. The structural properties of the bulk such as lattice constant, bulk module and elastic constants have been investigated using four different approximations. The band gap energy of the bulk and the (110 surface of BSb were obtained about 1.082 and 0.38 eV respectively. Moreover the surface energy, the work function, the surface relaxation, surface state and the band structure of BSb (110 were investigated using symmetric and stoichiometric 15 layers slabs with the vacuum of 20 Bohr. In addition, the real and imaginary parts of the dielectric function of the bulk and the BSb (110 slab were calculated and compared to each other. Our obtained results have a good agreement with the available results.

  14. Property improvement of stainless-steel-base surface composites fabricated by high-energy electron-beam irradiation

    Science.gov (United States)

    Shin, Keesam; Lee, Sunghak

    2003-12-01

    This is a study on the fabrication of surface composites of SiC, TiC particulates, and AISI 304 substrate by high voltage electron beam irradiation. Using CaF2 powders as flux, two kinds of surface composites were fabricated for a comparative analysis of the microstructural modification and mechanical properties. Through the employed process, the powders and substrate surface were melted and surface composite layers were successfully formed in both cases. In the specimen fabricated with SiC powders, a volume fraction of Cr23C6 particles (-22 vol.%) were homogeneously distributed along solidification cell boundaries. The large amount of Cr23C6 particles in combination with solid solution hardening of Si in the matrix resulted in the improved hardness and wear resistance of the surface composite layer, that are 2 to 3 times those of the substrate. In the specimen fabricated with SiC and Ti+SiC powders, TiC and Cr23C6 particles were precipitated without precipitation of SiC.

  15. Triple layered core–shell structure with surface fluorinated ZnO-carbon nanotube composites and its electron emission properties

    International Nuclear Information System (INIS)

    Wang, H.Y.; Chua, Daniel H.C.

    2013-01-01

    Highlights: ► The effects of CF 4 plasma on ZnO-CNT core–shell structures were studied. ► ZnO was effective in protecting the aligned CNTs core for as long as 30 min of plasma etching. ► SEM showed the surface morphology was nearly similar between pristine, 2 min and 30 min plasma etched specimens. ► F was observed to displace O in ZnO. ► This is the first report of an ultra long plasma etch of fluorine onto ZnO surface. - Abstract: Core-shelled structures such as zinc oxide (ZnO) on carbon nanotubes (CNTs) give rise to interesting material properties. In this work, a triple-layered core–shell–shell structure is presented where the effects of fluorine (F) incorporation on the outmost shell of the ZnO-CNT structure are studied. The samples prepared ranged from a short 2 min to a 30 min immersion in carbon tetraflouride (CF 4 ) plasma. In addition, its effects on the electron emission properties also studied and it is shown that the plasma immersions create thinner field emitters with sharp tiny wrinkles giving rise to more electron emission sites and higher enhancement factor. In addition, X-ray photoelectron spectroscopy measurements showed that F ions replace O in ZnO coatings during immersion process, thus increasing the electrical conductivity and shifts the Fermi level of ZnO upwards. Both physical and electronic effects further contribute to a lower threshold field.

  16. Role of oxygen adsorption in modification of optical and surface electronic properties of MoS2

    Science.gov (United States)

    Shakya, Jyoti; Kumar, Sanjeev; Mohanty, Tanuja

    2018-04-01

    In this work, the effect of surface oxidation of molybdenum disulfide (MoS2) nanosheets induced by hydrogen peroxide (H2O2) on the work function and bandgap of MoS2 has been investigated for tuning its optical and electronic properties. Transmission electron microscopy studies reveal the existence of varying morphologies of few layers of MoS2 as well as quantum dots due to the different absorbing effects of two mixed solvents on MoS2. The X-ray diffraction, electron paramagnetic resonance, and Raman studies indicate the presence of physical as well as chemical adsorption of oxygen atoms in MoS2. The photoluminescence spectra show the tuning of bandgap arising from the passivation of trapping centers leading to radiative recombination of excitons. The value of work function obtained from scanning Kelvin probe microscopy of MoS2 in mixed solvents of H2O2 and N-methyl-2-pyrrolidone increases with an increase in the concentration of H2O2. A linear relationship could be established between H2O2 content in mixed solvent and measured values of work function. This work gives the alternative route towards the commercial use of defect engineered transition metal dichalcogenide materials in diverse fields.

  17. Electronic transport properties

    International Nuclear Information System (INIS)

    Young, W.H.

    1985-01-01

    The theory of the electron transport properties of liquid alkali metals is described. Conductivity coefficients, Boltzmann theory, Ziman theory, alkali form factors, Ziman theory and alkalis, Faber-Ziman alloy theory, Faber-Ziman theory and alkali-alkali methods, status of Ziman theory, and other transport properties, are all discussed. (UK)

  18. Surfaces and interfaces of electronic materials

    CERN Document Server

    Brillson, Leonard J

    2012-01-01

    An advanced level textbook covering geometric, chemical, and electronic structure of electronic materials, and their applications to devices based on semiconductor surfaces, metal-semiconductor interfaces, and semiconductor heterojunctions. Starting with the fundamentals of electrical measurements on semiconductor interfaces, it then describes the importance of controlling macroscopic electrical properties by atomic-scale techniques. Subsequent chapters present the wide range of surface and interface techniques available to characterize electronic, optical, chemical, and structural propertie

  19. Experimental and statistical models of impact determination of the electron beam parameters on surface layers properties of optical elements in precision instruments building

    Directory of Open Access Journals (Sweden)

    I.V. Yatsenko

    2016-05-01

    Full Text Available Modern devices with optical elements for measurement and thermal control of different physical nature objects subjected to intense external thermal actions. To prevent destruction of optical elements the electron beam methods of work surfaces finishing at the stage of manufacture has practical significance. These methods can improve the properties of the element surface layers and thus make them more resistant to external thermal and mechanical action. Aim: The aim is to determine the optimal ranges of parameters of the electron beam and the development of experimental and statistical models that will automatically generate database with improved properties of the surface layers of optical elements in real time mode after previous electron beam treatment. Materials and Methods: To study the influence of parameters of the electron beam on the properties of the surface layers of the optical elements used plates of optical glass (K8, K108, etc. and ceramics (KO1, KO2, etc.. The strip electron beam has the following characteristics: density of heat flow Fn = 5∙10^6…9∙10^8 W/m2 and rate of displacement V = 0…0.1 m/s. Determination of the surface layers properties of the optical elements before and after electron beam treatment was carried out by known methods of physical and chemical analysis. Results: It was established that under the influence of the electron beam on the surface of the optical element there is visible clearing of various impurities take place, various micro-defects that remain on it after standard processing methods (mechanical, chemical, etc. remove and also its smoothness significantly increases, i.e. height of residual asperities on the surface is reduced. It was also found that the processing of optical glass elements by electron beam their surface layers change their structure, which is close to the quartz. It is shown that the surface of the preprocessed electron beam elements able to withstand the critical value of

  20. Electronic and magnetic properties of Mn{sub 12} single-molecule magnets on the Au(111) surface

    Energy Technology Data Exchange (ETDEWEB)

    Voss, Soenke; Burgert, Michael; Fonin, Mikhail; Groth, Ulrich; Ruediger, Ulrich [Universitaet Konstanz (Germany); Michaelis, Christian; Brihuega, Ivan; Kern, Klaus [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany); Dedkov, Yury S. [Institut fuer Festkoerperphysik, Technische Universitaet Dresden (Germany)

    2008-07-01

    The paramount interest in single-molecule magnets (SMMs) like Mn{sub 12}-acetate and its derivatives was inspired by numerous experimental and theoretical insights indicating the feasibility of addressing quantum effects of magnetism on a molecular scale. Due to its relatively high blocking temperature ({proportional_to}3 K) combined with the ability to identify well-defined spin states, Mn{sub 12} still remains the most favoured SMM possibly allowing the detection of magnetic fingerprints in transport properties of a single molecule. In this work, the electronic properties of Mn{sub 12} molecules chemically grafted on Au(111) surfaces have been studied by means of low temperature as well as room temperature scanning tunneling microscopy and spectroscopy (STS), X-ray absorption spectroscopy and photoelectron spectroscopy. The results revealed signatures from most probably intact Mn{sub 12} molecules while STS measurements in magnetic fields indicate the possibility to identify magnetic fingerprints in scanning tunneling spectra. The results will be discussed with respect to previous attempts to perform transport measurements on Mn{sub 12} SMMs.

  1. Conditioning of Si-interfaces by wet-chemical oxidation: Electronic interface properties study by surface photovoltage measurements

    Science.gov (United States)

    Angermann, Heike

    2014-09-01

    The field-modulated surface photovoltage (SPV) method, a very surface sensitive technique, was utilized to determine electronic interface properties on wet-chemically oxidized and etched silicon (Si) interfaces. The influence of preparation-induced surface micro-roughness and un-stoichiometric oxides on the resulting the surface charge, energetic distribution Dit(E), and density Dit,min of rechargeable states was studied by simultaneous, spectroscopic ellipsometry (SE) measurements on polished Si(111) and Si(100) substrates. Based on previous findings and new research, a study of conventional and newly developed wet-chemical oxidation methods was established, correlating the interactions between involved oxidizing and etching solutions and the initial substrate morphology to the final surface conditioning. It is shown, which sequences of wet-chemical oxidation and oxide removal, have to be combined in order to achieve atomically smooth, hydrogen terminated surfaces, as well as ultra-thin oxide layers with low densities of rechargeable states on flat, saw damage etched, and textured Si substrates, as commonly applied in silicon device and solar cell manufacturing. These conventional strategies for wet-chemical pre-treatment are mainly based on concentrated solutions. Therefore, special attention was put on the development of more environmentally acceptable processes, utilizing e.g. hot pure water with low contents of oxygen or hydrochloric acid, and of ozone, working at ambient temperatures. According to our results, these methods could be a high quality and low cost alternative to current approaches with liquid chemicals for the preparation of hydrophobic Si substrate surfaces and ultra-thin passivating oxide layers. As demonstrated for selected examples, the effect of optimized wet-chemical pre-treatments can be preserved during subsequent soft plasma enhanced chemical vapor depositions of Si oxides (SiOx), or amorphous materials such as Si (a-Si:H), Si nitride (a

  2. The effect of oxygen vacancies on the stability, electronic and optical properties of the ZnAl2O4(100) surface; A first-principles study

    Science.gov (United States)

    Lahmer, M. A.

    2018-03-01

    The effect of oxygen vacancy formation on the stability, structural, electronic, and optical properties of the ZnAl2O4(100) surface was investigated by using the first-principles method. The obtained results show that, in the case of the Free-defect surface, the AlO2-terminated surface is more stable than the Zn-terminated surface. The results of structural relaxation show that, for each surface termination, the interlayer distances near the surface oscillate in a damping style. In addition, the work function values and the optical properties of these two surfaces are quite different. Our results show that the work function of the Zn-terminated surface is at least 2 times smaller than that of the AlO2 surface. On the other hand, ab initio thermodynamic calculations show that the O reduction occurs in the case of the AlO2 surface under all growth conditions, while, there is no evidence for O reduction in the case of the Zn-terminated surface. Our results show also that neutral oxygen vacancies can affect greatly the electronic and optical properties of the ZnAl2O4(100) surface.

  3. Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals

    DEFF Research Database (Denmark)

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

    2004-01-01

    to be endothermic. The surfaces investigated in this study had no lateral strain in them, demonstrating that strain is not a necessary factor in the modification of bimetallic surface properties. The implications of these findings are discussed in the context of catalyst design, particularly for fuel cell...

  4. Multilayer epitaxial graphene grown on the (SiC 000 1-bar ) surface; structure and electronic properties

    International Nuclear Information System (INIS)

    Sprinkle, M; Hicks, J; Tinkey, H; Clark, M C; Hass, J; Conrad, E H; Tejeda, A; Taleb-Ibrahimi, A; Le Fevre, P; Bertran, F; Soukiassian, P; Martinotti, D

    2010-01-01

    We review the progress towards developing epitaxial graphene as a material for carbon electronics. In particular, we discuss improvements in epitaxial graphene growth, interface control and the understanding of multilayer epitaxial graphene's (MEG's) electronic properties. Although graphene grown on both polar faces of SiC will be discussed, our discussions will focus on graphene grown on the (0 0 0 1-bar ) C-face of SiC. The unique properties of C-face MEG have become apparent. These films behave electronically like a stack of nearly independent graphene sheets rather than a thin Bernal stacked graphite sample. The origins of multilayer graphene's electronic behaviour are its unique highly ordered stacking of non-Bernal rotated graphene planes. While these rotations do not significantly affect the inter-layer interactions, they do break the stacking symmetry of graphite. It is this broken symmetry that leads to each sheet behaving like isolated graphene planes.

  5. pH-Induced Surface Modification of Atomically Precise Silver Nanoclusters: An Approach for Tunable Optical and Electronic Properties

    KAUST Repository

    AbdulHalim, Lina G.

    2016-10-24

    Noble metal nanoclusters (NCs) play a pivotal role in bridging the gap between molecules and quantum dots. Fundamental understanding of the evolution of the structural, optical, and electronic properties of these materials in various environments is of paramount importance for many applications. Using state-of-the-art spectroscopy, we provide the first decisive experimental evidence that the structural, electronic, and optical properties of Ag-44(MNBA)(30) NCs can now be tailored by controlling the chemical environment. Infrared and photoelectron spectroscopies clearly indicate that there is a dimerization between two adjacent ligands capping the NCs that takes place upon lowering the pH from 13 to 7.

  6. [Inelastic electron scattering from surfaces

    International Nuclear Information System (INIS)

    1993-01-01

    This program is aimed at the quantitative study of surface dynamical processes (vibrational, magnetic excitations) in crystalline slabs, ultrathin-layered materials, and chemisorbed systems on substrates, and of the geometric structure connected to these dynamical excitations. High-resolution electron-energy loss spectroscopy (HREELS) is a powerful probe. Off-specular excitation cross sections are much larger if electron energies are in the LEED range (50-300 eV). The analyses has been used to study surfaces of ordered alloys (NiAl). Ab-initio surface lattice dynamical results were combined with phonon-loss cross sections to achieve a more accurate microscopic description. First-principles phonon eigenvectors and eigenfrequencies were used as inputs to electron-energy-loss multiple scattering cross-section calculations. The combined microscopic approach was used to analyze EELS data of Cu(0001) and Ag(001) at two points. Positron diffraction is discussed as a structural and imaging tool. The relation between geometric structure of a film and its local magnetic properties will be studied in the future, along with other things

  7. Electronic properties of physisorbed helium

    Energy Technology Data Exchange (ETDEWEB)

    Kossler, Sarah

    2011-09-22

    This thesis deals with electronic excitations of helium physisorbed on metal substrates. It is studied to what extent the electronic properties change compared to the gas phase due to the increased helium density and the proximity of the metal. Furthermore, the influence of different substrate materials is investigated systematically. To this end, up to two helium layers were adsorbed onto Ru (001), Pt (111), Cu (111), and Ag (111) surfaces in a custom-made cryostat. These samples were studied spectroscopically using synchrotron radiation and a time-of-flight detector. The experimental results were then analyzed in comparison with extensive theoretical model calculations.

  8. Structure and Electronic Properties of In Situ Synthesized Single-Layer MoS2 on a Gold Surface

    DEFF Research Database (Denmark)

    Sørensen, Signe Grønborg; Füchtbauer, Henrik Gøbel; Tuxen, Anders Kyrme

    2014-01-01

    with scanning tunneling microscopy and X-ray photoelectron spectroscopy characterization of two-dimensional single-layer islands of MoS2 synthesized directly on a gold single crystal substrate. Thanks to a periodic modulation of the atom stacking induced by the lattice mismatch, we observe a structural buckling...... structure appears modified at the band gap edges. This electronic effect is further modulated by the moiré periodicity and leads to small substrate-induced electronic perturbations near the conduction band minimum in the band gap of MoS2. The results may be highly relevant in the context of nanopatterned......When transition metal sulfides such as MoS2 are present in the single-layer form, the electronic properties change in fundamental ways, enabling them to be used, e.g., in two-dimensional semiconductor electronics, optoelectronics, and light harvesting. The change is related to a subtle modification...

  9. Multilayer epitaxial graphene grown on the (SiC 000 1-bar) surface; structure and electronic properties

    Energy Technology Data Exchange (ETDEWEB)

    Sprinkle, M; Hicks, J; Tinkey, H; Clark, M C; Hass, J; Conrad, E H [The Georgia Institute of Technology, Atlanta, Georgia 30332-0430 (United States); Tejeda, A [Institut Jean Lamour, CNRS - Univ. de Nancy - UPV-Metz, 54506 Vandoeuvre les Nancy (France); Taleb-Ibrahimi, A [UR1 CNRS/Synchrotron SOLEIL, Saint-Aubin, 91192 Gif sur Yvette (France); Le Fevre, P; Bertran, F [Synchrotron SOLEIL, L' Orme des Merisiers, Saint-Aubin, 91192 Gif sur Yvette (France); Soukiassian, P; Martinotti, D [Commissariat a l' Energie Atomique, SIMA, DSM-IRAMIS-SPCSI, Saclay, 91191 Gif sur Yvette (France)

    2010-09-22

    We review the progress towards developing epitaxial graphene as a material for carbon electronics. In particular, we discuss improvements in epitaxial graphene growth, interface control and the understanding of multilayer epitaxial graphene's (MEG's) electronic properties. Although graphene grown on both polar faces of SiC will be discussed, our discussions will focus on graphene grown on the (0 0 0 1-bar) C-face of SiC. The unique properties of C-face MEG have become apparent. These films behave electronically like a stack of nearly independent graphene sheets rather than a thin Bernal stacked graphite sample. The origins of multilayer graphene's electronic behaviour are its unique highly ordered stacking of non-Bernal rotated graphene planes. While these rotations do not significantly affect the inter-layer interactions, they do break the stacking symmetry of graphite. It is this broken symmetry that leads to each sheet behaving like isolated graphene planes.

  10. Modification of Structure and Tribological Properties of the Surface Layer of Metal-Ceramic Composite under Electron Irradiation in the Plasmas of Inert Gases

    Science.gov (United States)

    Ovcharenko, V. E.; Ivanov, K. V.; Mohovikov, A. A.; Yu, B.; Xu, Yu; Zhong, L.

    2018-01-01

    Metal-ceramic composites are the main materials for high-load parts in tribomechanical systems. Modern approaches to extend the operation life of tribomechanical systems are based on increasing the strength and tribological properties of the surface layer having 100 to 200 microns in depth. The essential improvement of the properties occurs when high dispersed structure is formed in the surface layer using high-energy processing. As a result of the dispersed structure formation the more uniform distribution of elastic stresses takes place under mechanical or thermal action, the energy of stress concentrators emergence significantly increases and the probability of internal defects formation reduces. The promising method to form the dispersed structure in the surface layer is pulse electron irradiation in the plasmas of inert gases combining electron irradiation and ion bombardment in one process. The present work reports upon the effect of pulse electron irradiation in plasmas of different inert gases with different atomic mass and ionization energy on the structure and tribological properties of the surface layer of TiC/(Ni-Cr) metal-ceramic composite with the volume ratio of the component being 50:50. It is experimentally shown that high-dispersed heterophase structure with a fraction of nanosized particles is formed during the irradiation. Electron microscopy study reveals that refining of the initial coarse TiC particles occurs via their dissolution in the molten metal binder followed by the precipitation of secondary fine particles in the interparticle layers of the binder. The depth of modified layer and the fraction of nanosized particles increase when the atomic number of the plasma gas increases and ionization energy decreases. The wear resistance of metal-ceramic composite improves in accordance to the formation of nanocrystalline structure in the surface layer.

  11. Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo{sub 2}O{sub 5.5} compound

    Energy Technology Data Exchange (ETDEWEB)

    Reshak, A.H. [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, Pilsen 306 14 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Al-Douri, Y. [Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis (Malaysia); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Mascara 29000 (Algeria); Khan, Wilayat; Khan, Saleem Ayaz [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, Pilsen 306 14 (Czech Republic); Azam, Sikander, E-mail: sikander.physicst@gmail.com [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, Pilsen 306 14 (Czech Republic)

    2014-08-01

    We have investigated the electronic band structure, Fermi surface topology, chemical bonding and optical properties of LaBaCo{sub 2}O{sub 5.5} compound. The first-principle calculations based on density functional theory (DFT) by means of the full-potential linearized augmented plane-wave method were employed. The atomic positions of LaBaCo{sub 2}O{sub 5.5} compound were optimized by minimizing the forces acting on atoms. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel–Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn–Sham equations. Electronic structure and bonding properties are studied throughout the calculation of densities of states, Fermi surfaces and charge densities. Furthermore, the optical properties are investigated via the calculation of the dielectric tensor component in order to characterize the linear optical properties. Optical spectra are analyzed by means of the electronic structure, which provides theoretical understanding of the conduction mechanism of the investigated compound. - Highlights: • DFT-FPLAPW method used for calculating the properties of LaBaCo{sub 2}O{sub 5.5} compound. • This study shows that nature of the compound is metallic. • Crystallographic plane which shows covalent character of O–Co bond. • The optical properties were also calculated and analyzed. • The Fermi surface of LaBaCo{sub 2}O{sub 5.5} is composed of five bands crossing along Γ–Z direction.

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

    International Nuclear Information System (INIS)

    Chen Fuyi; Johnston, Roy L.

    2008-01-01

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

  13. Effect of hydrogen plasma treatment on the surface morphology, microstructure and electronic transport properties of nc-Si:H

    International Nuclear Information System (INIS)

    Dutta, P.; Paul, S.; Galipeau, D.; Bommisetty, V.

    2010-01-01

    Hydrogenated nanocrystalline silicon (nc-Si:H) films, deposited by reactive radio-frequency sputtering with 33% hydrogen dilution in argon at 200 o C, were treated with low-power hydrogen plasma at room temperature at various power densities (0.1-0.5 W/cm 2 ) and durations (10 s-10 min). Plasma treatment reduced the surface root mean square roughness and increased the average grain size. This was attributed to the mass transport of Si atoms on the surface by surface and grain boundary diffusion. Plasma treatment under low power density (0.1 W/cm 2 ) for short duration (10 s) caused a significant enhancement of crystalline volume fraction and electrical conductivity, compared to as-deposited film. While higher power (0.5 W/cm 2 ) hydrogen plasma treatment for longer durations (up to 10 min) caused moderate improvement in crystalline fraction and electrical properties; however, the magnitude of improvement is not significant compared to low-power (0.1 W/cm 2 )/short-duration (10 s) plasma exposure. The results indicate that low-power hydrogen plasma treatment at room temperature can be an effective tool to improve the structural and electrical properties of nc-Si:H.

  14. [Inelastic electron scattering from surfaces

    International Nuclear Information System (INIS)

    1993-01-01

    This program uses ab-initio and multiple scattering to study surface dynamical processes; high-resolution electron-energy loss spectroscopy is used in particular. Off-specular excitation cross sections are much larger if electron energies are in the LEED range (50--300 eV). The analyses have been extended to surfaces of ordered alloys. Phonon eigenvectors and eigenfrequencies were used as inputs to electron-energy-loss multiple scattering cross section calculations. Work on low-energy electron and positron holography is mentioned

  15. Properties of nanocones formed on a surface of semiconductors by laser radiation: quantum confinement effect of electrons, phonons, and excitons

    Directory of Open Access Journals (Sweden)

    Medvid Artur

    2011-01-01

    Full Text Available Abstract On the basis of the analysis of experimental results, a two-stage mechanism of nanocones formation on the irradiated surface of semiconductors by Nd:YAG laser is proposed for elementary semiconductors and solid solutions, such as Si, Ge, SiGe, and CdZnTe. Properties observed are explained in the frame of quantum confinement effect. The first stage of the mechanism is characterized by the formation of a thin strained top layer, due to redistribution of point defects in temperature-gradient field induced by laser radiation. The second stage is characterized by mechanical plastic deformation of the stained top layer leading to arising of nanocones, due to selective laser absorption of the top layer. The nanocones formed on the irradiated surface of semiconductors by Nd:YAG laser possessing the properties of 1D graded bandgap have been found for Si, Ge, and SiGe as well, however QD structure in CdTe was observed. The model is confirmed by "blue shift" of bands in photoluminescence spectrum, "red shift" of longitudinal optical line in Raman back scattering spectrum of Ge crystal, appearance of Ge phase in SiGe solid solution after irradiation by the laser at intensity 20 MW/cm2, and non-monotonous dependence of Si crystal micro-hardness as function of the laser intensity.

  16. First-principles study of size-, surface- and mechanical strain-dependent electronic properties of wurtzite and zinc-blende InSb nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yong [School of Mathematics, Physics and Energy Engineering, Hunan Institute of Technology, Hengyang 421002 (China); Xie, Zhong-Xiang, E-mail: xiezxhu@163.com [School of Mathematics, Physics and Energy Engineering, Hunan Institute of Technology, Hengyang 421002 (China); Yu, Xia; Wang, Hai-Bin; Deng, Yuan-Xiang [School of Mathematics, Physics and Energy Engineering, Hunan Institute of Technology, Hengyang 421002 (China); Ning, Feng, E-mail: fning@gxtc.edu.cn [College of Physics and Electronic Engineering, Guangxi Teachers Education University, Nanning 530001 (China)

    2016-08-06

    Using first-principle calculations with density functional theory, we investigated the modification of electronic properties in zinc-blende (ZB) and wurtzite (WZ) InSb nanowires (NWs) grown along the [111] and [0001] directions for different size, different surface coverage and different mechanical strain. The results show that before the surface passivation, ZBNWs and WZNWs exhibit the metallic character and the semiconductor character, respectively. WZNWs show a crossover from a direct to an indirect as diameter decreases. After the surface passivation, both ZBNWs and WZNWs are found to be direct-gap character. The electronic band structure shows a significant response to changes in surface passivation with pseudo hydrogen and halogen. The band structure with mechanical strain is strongly dependent on the crystal orientation and the NW diameter. In ZBNWs, compressive strain induces the indirect band gap character, whereas tensile strain can not form it. WZNWs have various strain dependence in that both compressive and tensile strain make InSb show a direct band gap character. A brief analysis of these results is given. - Highlights: • InSb nanowires with different surfaces can show the different band structures. • Band gap magnitude of InSb nanowires depends on the suppression of surface states. • Different types of mechanical strains show the different effect on the band structure of the InSb nanowires.

  17. Surface-Plasmon-Driven Hot Electron Photochemistry.

    Science.gov (United States)

    Zhang, Yuchao; He, Shuai; Guo, Wenxiao; Hu, Yue; Huang, Jiawei; Mulcahy, Justin R; Wei, Wei David

    2017-11-30

    Visible-light-driven photochemistry has continued to attract heightened interest due to its capacity to efficiently harvest solar energy and its potential to solve the global energy crisis. Plasmonic nanostructures boast broadly tunable optical properties coupled with catalytically active surfaces that offer a unique opportunity for solar photochemistry. Resonant optical excitation of surface plasmons produces energetic hot electrons that can be collected to facilitate chemical reactions. This review sums up recent theoretical and experimental approaches for understanding the underlying photophysical processes in hot electron generation and discusses various electron-transfer models on both plasmonic metal nanostructures and plasmonic metal/semiconductor heterostructures. Following that are highlights of recent examples of plasmon-driven hot electron photochemical reactions within the context of both cases. The review concludes with a discussion about the remaining challenges in the field and future opportunities for addressing the low reaction efficiencies in hot-electron-induced photochemistry.

  18. Diamond electronic properties and applications

    CERN Document Server

    Kania, Don R

    1995-01-01

    The use of diamond in electronic applications is not a new idea, but limitations in size and control of properties restricted the use of diamond to a few specialised applications. The vapour-phase synthesis of diamond, however, has facilitated serious interest in the development of diamond-based electronic devices. The process allows diamond films to be laid down over large areas. Both intrinsic and doped diamond films have a unique combination of extreme properties for high speed, high power and high temperature applications. The eleven chapters in Diamond: Electronic Properties and Applications, written by the world's foremost experts on the subject, give a complete characterisation of the material, in both intrinsic and doped forms, explain how to grow it for electronic applications, how to use the grown material, and a description of both passive and active devices in which it has been used with success. Diamond: Electronic Properties and Applications is a compendium of the available literature on the sub...

  19. Contact lens surface by electron beam

    International Nuclear Information System (INIS)

    Shin, Jung Hyuck; Lee, Suk Ju; Hwang, Kwang Ha; Jeon Jin

    2011-01-01

    Contact lens materials needs good biocompatibility, high refractive index, high optical transparency, high water content etc. Surface treat method by using plasma and radiation can modify the physical and/or chemical properties of the contact lens surface. Radiation technology such as electron beam irradiation can apply to polymerization reaction and enhance the functionality of the polymer.The purpose of this study is to modify of contact lens surface by using Eb irradiation technology. Electron beam was irradiated to the contact lens surface which was synthesized thermal polymerization method and commercial contact lens to modify physical and chemical properties. Ft-IR, XP, UV-vis spectrophotometer, water content, oxygen trans-metastability were used to characterize the surface state, physicochemical, and optical property of the contact lens treated with Eb. The water content and oxygen transmissibility of the contact lens treated with Eb were increased due to increase in the hydrophilic group such as O-C=O and OH group on the contact lens surface which could be produced by possible reaction between carbon and oxygen during the Eb irradiation. All of the lenses showed the high optical transmittance above 90%. In this case of B/Es, TES, Ti contact lens, the optical transmittance decreased about 5% with increasing Eb dose in the wavelength of UV-B region. The contact lens modified by Eb irradiation could improve the physical properties of the contact lens such as water content and oxygen transmissibility

  20. Surface termination dependent atomic relaxation of RT5 ultra-thin slabs (R = Y, Ce, Sm and T = Fe, Co, Ni) and their electronic and magnetic properties

    Science.gov (United States)

    Chandrasekaran, S. Selva; Murugan, P.; Saravanan, P.

    2017-10-01

    Investigations on two different surface terminated (0001) slabs of RT5 (R = Y, Ce, Sm and T = Fe, Co, Ni) compounds are performed by first principles calculations, in order to compare their structural stability, magnetic, and electronic properties. In bulk RT5 compounds, atomic sub-layers - RT2 (R-rich) and T3 (T-rich) - are alternatively stacked along z-axis. Therefore, two different RT5 (0001) slabs are constructed with terminating R-rich and T-rich sub-layers at both top and bottom of surfaces. Our calculations show that T-rich slabs are having higher structural stability owing to charge smoothing and inward relaxations of atoms at the surface, whereas R-atoms presented in the surface of slabs, particularly 4f elements experience outward relaxation as a consequence of corrugated surface charge density. The reason for inward and outward relaxations of respective atoms is quantitatively understood by the Bader charge analysis. Our results suggest that as the Co and Fe-rich surface slabs possess high structural stability and enhanced spin moment when compared to respective R-rich slabs, they can be potentially used for fabricating the multilayered exchange spring magnet.

  1. Influence of Inherent Surface and Internal Defects on Mechanical Properties of Additively Manufactured Ti6Al4V Alloy: Comparison between Selective Laser Melting and Electron Beam Melting.

    Science.gov (United States)

    Fousová, Michaela; Vojtěch, Dalibor; Doubrava, Karel; Daniel, Matěj; Lin, Chiu-Feng

    2018-03-31

    Additive manufacture (AM) appears to be the most suitable technology to produce sophisticated, high quality, lightweight parts from Ti6Al4V alloy. However, the fatigue life of AM parts is of concern. In our study, we focused on a comparison of two techniques of additive manufacture-selective laser melting (SLM) and electron beam melting (EBM)-in terms of the mechanical properties during both static and dynamic loading. All of the samples were untreated to focus on the influence of surface condition inherent to SLM and EBM. The EBM samples were studied in the as-built state, while SLM was followed by heat treatment. The resulting similarity of microstructures led to comparable mechanical properties in tension, but, due to differences in surface roughness and specific internal defects, the fatigue strength of the EBM samples reached only half the value of the SLM samples. Higher surface roughness that is inherent to EBM contributed to multiple initiations of fatigue cracks, while only one crack initiated on the SLM surface. Also, facets that were formed by an intergranular cleavage fracture were observed in the EBM samples.

  2. Influence of Inherent Surface and Internal Defects on Mechanical Properties of Additively Manufactured Ti6Al4V Alloy: Comparison between Selective Laser Melting and Electron Beam Melting

    Directory of Open Access Journals (Sweden)

    Michaela Fousová

    2018-03-01

    Full Text Available Additive manufacture (AM appears to be the most suitable technology to produce sophisticated, high quality, lightweight parts from Ti6Al4V alloy. However, the fatigue life of AM parts is of concern. In our study, we focused on a comparison of two techniques of additive manufacture—selective laser melting (SLM and electron beam melting (EBM—in terms of the mechanical properties during both static and dynamic loading. All of the samples were untreated to focus on the influence of surface condition inherent to SLM and EBM. The EBM samples were studied in the as-built state, while SLM was followed by heat treatment. The resulting similarity of microstructures led to comparable mechanical properties in tension, but, due to differences in surface roughness and specific internal defects, the fatigue strength of the EBM samples reached only half the value of the SLM samples. Higher surface roughness that is inherent to EBM contributed to multiple initiations of fatigue cracks, while only one crack initiated on the SLM surface. Also, facets that were formed by an intergranular cleavage fracture were observed in the EBM samples.

  3. Electronic structure, Fermi surface and optical properties of metallic compound Be{sub 8}(B{sub 48})B{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Reshak, A.H. [Institute of Complex Systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Azam, Sikander, E-mail: sikander.physicst@gmail.com [Institute of Complex Systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Alahmed, Z.A. [Department of Physics and Astronomy, King Saud University, Riyadh 11451 (Saudi Arabia); Chyský, Jan [Department of Instrumentation and Control Engineering, Faculty of Mechanical Engineering, CTU in Prague, Technicka 4, 166 07 Prague 6 (Czech Republic)

    2014-02-15

    The band structure, density of states, electronic charge density, Fermi surface and optical properties for B{sub 8}(Be{sub 48})B{sub 2} compound has been investigated in the support of density functional theory (DFT). The atomic positions of B{sub 8}(Be{sub 48})B{sub 2} compound were optimized by minimization of the forces acting on the atoms using the full potential linear augmented plane wave (FPLAPW) method. We have employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engal-Vosko GGA (EVGGA) to indulgence the exchange correlation potential by solving Kohn–Sham equations. The result shows that the compound is metallic with sturdy hybridization near the Fermi energy level (E{sub F}). The density of states at Fermi energy, N(E{sub F}), is determined by the overlaping between B-p, B-s and Be-s states. This overlaping is strong enough indicating metallic origin with different values of N(E{sub F}). These values are 16.4, 16.27 and 14.89 states/eV, and the corresponding bare linear low-temperature electronic specific heat coefficient (γ) is found to be 2.84, 2.82 and 2.58 mJ/mol K{sup 2} for EVGGA, GGA and LDA respectively. There exists a strong hybridization between B-s and B-p states, also between B-s and Be-p states around the Fermi level. The Fermi surface is composed of three sheets. These sheets consist of set of holes and electrons. The bonding features of the compounds are analyzed using the electronic charge density in the (101 and −101) crystallographic planes and also the analyzing of charge density shows covalent bonding between B and B. The linear optical properties are also deliberated and discussed in particulars. - Highlights: • The compound is metallic. • The density of states at the Fermi energy is calculated. • The bare linear low-temperature electronic specific heat coefficient is obtained. • Fermi surface is composed of three sheets. • The bonding features are analyzed using the electronic

  4. Electrical properties and surface morphology of electron beam evaporated p-type silicon thin films on polyethylene terephthalate for solar cells applications

    Science.gov (United States)

    Ang, P. C.; Ibrahim, K.; Pakhuruddin, M. Z.

    2015-04-01

    One way to realize low-cost thin film silicon (Si) solar cells fabrication is by depositing the films with high-deposition rate and manufacturing-compatible electron beam (e-beam) evaporation onto inexpensive foreign substrates such as glass or plastic. Most of the ongoing research is reported on e-beam evaporation of Si films on glass substrates to make polycrystalline solar cells but works combining both e-beam evaporation and plastic substrates are still scarce in the literature. This paper studies electrical properties and surface morphology of 1 µm electron beam evaporated Al-doped p-type silicon thin films on textured polyethylene terephthalate (PET) substrate for application as an absorber layer in solar cells. In this work, Si thin films with different doping concentrations (including an undoped reference) are prepared by e-beam evaporation. Energy dispersion X-ray (EDX) showed that the Si films are uniformly doped by Al dopant atoms. With increased Al/Si ratio, doping concentration increased while both resistivity and carrier mobility of the films showed opposite relationships. Root mean square (RMS) surface roughness increased. Overall, the Al-doped Si film with Al/Si ratio of 2% (doping concentration = 1.57×1016 atoms/cm3) has been found to provide the optimum properties of a p-type absorber layer for fabrication of thin film Si solar cells on PET substrate.

  5. First-principles study of structure, electronic properties and stability of tungsten adsorption on TiC(111) surface with disordered vacancies

    Science.gov (United States)

    Ilyasov, Victor V.; Pham, Khang D.; Zhdanova, Tatiana P.; Phuc, Huynh V.; Hieu, Nguyen N.; Nguyen, Chuong V.

    2017-12-01

    In this paper, we systematically investigate the atomic structure, electronic and thermodynamic properties of adsorbed W atoms on the polar Ti-terminated TixCy (111) surface with different configurations of adsorptions using first principle calculations. The bond length, adsorption energy, and formation energy for different reconstructions of the atomic structure of the W/TixCy (111) systems were established. The effect of the tungsten coverage on the electronic structure and the adsorption mechanism of tungsten atom on the TixCy (111) are also investigated. We also suggest the possible mechanisms of W nucleation on the TixCy (111) surface. The effective charges on W atoms and nearest-neighbor atoms in the examined reconstructions were identified. Additionally, we have established the charge transfer from titanium atom to tungsten and carbon atoms which determine by the reconstruction of the local atomic and electronic structures. Our calculations showed that the charge transfer correlates with the electronegativity of tungsten and nearest-neighbor atoms. We also determined the effective charge per atom of titanium, carbon atoms, and neighboring adsorbed tungsten atom in different binding configurations. We found that, with reduction of the lattice symmetry associated with titanium and carbon vacancies, the adsorption energy increases by 1.2 times in the binding site A of W/TixCy systems.

  6. Investigation of structural, surface morphological, optical properties and first-principles study on electronic and magnetic properties of (Ce, Fe)-co doped ZnO

    Energy Technology Data Exchange (ETDEWEB)

    Arul Mary, J. [Catalysis and Nanomaterials Research Laboratory, Department of Chemistry Loyola College, Chennai 600 034 (India); Judith Vijaya, J., E-mail: jjvijayaloyola@yahoo.co.in [Catalysis and Nanomaterials Research Laboratory, Department of Chemistry Loyola College, Chennai 600 034 (India); Bououdina, M. [Departments of Physics, College of Science, University of Bahrain, PO Box 32038 Kingdom of Bahrain (Bahrain); John Kennedy, L. [Materials Division, School of Advanced Sciences, Vellore Institute of Technology (VIT) University, Chennai Campus, Chennai 600 127 (India); Daie, J.H.; Song, Y. [School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, 2 West Wenhua Road, Weiahi 264209 (China)

    2015-01-01

    We report on the synthesis of ((Zn{sub 1−2x}Ce{sub x}Fe{sub x}) O (x=0.00, 0.01, 0.02, 0.03, 0.04 and 0.05)) nanoparticles via microwave combustion by using urea as a fuel. To understand how the dopant influenced the structural, magnetic and optical properties of nanoparticles, it was characterized by using X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), diffuse reflectance spectroscopy (DRS), photoluminescence (PL) spectra and vibrating sample magnetometer (VSM). The stability and magnetic properties of Ce and Fe co-doped ZnO were probed by first principle calculations. From the analysis of X-ray diffraction, the samples are identified with the wurtzite crystal structure. The change in lattice parameters, micro-strain, and a small shift in XRD peaks confirms the substitution of co dopants into the ZnO lattice. Morphological investigation of the products revealed the existence of irregular shapes, such as spherical, spherodial and hexagonal. DRS measurements showed a decrease in the energy gap with increasing dopants contents, probably due to an increase in the lattice parameters. PL spectra consist of visible emission, due to the electronic defects, which are related to deep level emissions, such as oxide antisite (O{sub Zn}), interstitial zinc (Zn{sub i}), interstitial oxygen (O{sub i}) and zinc vacancy (V{sub Zn}). Magnetic measurements showed a ferromagnetic behavior for all the doped samples at room temperature. The first principle calculation results showed that the Ce governs the stability, while the Fe adjusts the magnetic characteristics in the Ce and Fe co-doped ZnO.

  7. Structural and electronic properties of Mg and Mg-Nb co-doped TiO2 (101) anatase surface

    Energy Technology Data Exchange (ETDEWEB)

    Sasani, Alireza [Department of Science, Karaj Islamic Azad University, Karaj, Alborz, P.O. Box 31485-313 (Iran, Islamic Republic of); Baktash, Ardeshir [Institute of Nano Science and Nano Technology, University of Kashan, Kashan, P.O. Box 87317-51167 (Iran, Islamic Republic of); Mirabbaszadeh, Kavoos, E-mail: mirabbas@aut.ac.ir [Department of Energy Engineering and Physics, Amirkabir University of Technology, Tehran, P. O. Box 15875-4413 (Iran, Islamic Republic of); Khoshnevisan, Bahram [Institute of Nano Science and Nano Technology, University of Kashan, Kashan, P.O. Box 87317-51167 (Iran, Islamic Republic of)

    2016-10-30

    Highlights: • Formation energy of Mg and Mg-Nb co-doped TiO{sub 2} anatase surface (101) is studied. • Effect of Mg defect to the TiO{sub 2} anatase (101) surface and bond length distribution of the surface is studied and it is shown that Mg defects tend to stay far from each other. • Effect of Mg and Nb to the bond length distribution of the surface studied and it is shown that these defects tend to stay close to each other. • Effects of Mg and Mg-Nb defects on DSSCs using TiO{sub 2} anatase hosting these defects are studied. - Abstract: In this paper, by using density functional theory, Mg and Nb-Mg co-doping of TiO{sub 2} anatase (101) surfaces are studied. By studying the formation energy of the defects and the bond length distribution of the surface, it is shown that Mg defects tend to stay as far as possible to induce least possible lattice distortion while Nb and Mg defects stay close to each other to cause less stress to the surface. By investigating band structure of the surface and changes stemmed from the defects, potential effects of Mg and Mg-Nb co-doping of TiO{sub 2} surface on dye-sensitized solar cells are investigated. In this study, it is shown that the Nb-Mg co-doping could increase J{sub SC} of the surface while slightly decreasing V{sub OC} compared to Mg doped surface, which might result in an increase in efficiency of the DSSCs compared to Nb or Mg doped surfaces.

  8. Dirac states with knobs on: Interplay of external parameters and the surface electronic properties of three-dimensional topological insulators

    NARCIS (Netherlands)

    Frantzeskakis, E.; de Jong, N.; Zwartsenberg, B.; Bay, T.V.; Huang, Y.K.; Ramankutty, S.V.; Tytarenko, A.; Wu, D.; Pan, Y.; Hollanders, S.; Radovic, M.; Plumb, N.C.; Xu, N.; Shi, M.; Lupulescu, C.; Arion, T.; Ovsyannikov, R.; Varykhalov, A.; Eberhardt, W.; de Visser, A.; van Heumen, E.; Golden, M.S.

    2015-01-01

    Topological insulators are a novel materials platform with high applications potential in fields ranging from spintronics to quantum computation. In the ongoing scientific effort to demonstrate controlled manipulation of their electronic structure by external means, i. e., the provision of knobs

  9. Optical properties of InN nanocolumns: Electron accumulation at InN non-polar surfaces and dependence on the growth conditions

    Energy Technology Data Exchange (ETDEWEB)

    Segura-Ruiz, J.; Cantarero, A. [Materials Science Institute, University of Valencia (Spain); Garro, N. [Materials Science Institute, University of Valencia (Spain); Fundacio General de la Universitat de Valencia, Valencia (Spain); Iikawa, F. [Instituto de Fisica ' ' Gleb Wataghin' ' , UNICAMP, Campinas-SP (Brazil); Denker, C.; Malindretos, J.; Rizzi, A. [IV. Physikalisches Institut, Georg-August Universitaet Goettingen (Germany)

    2009-06-15

    InN nanocolumns grown by plasma-assisted molecular beam epitaxy have been studied by photoluminescence (PL) and photoluminescence excitation (PLE). The PL peak energy was red-shifted with respect to the PLE onset and both energies were higher than the low temperature band-gap reported for InN. PL and PLE experiments for different excitation and detection energies indicated that the PL peaks were homogeneously broadened. This overall phenomenology has been attributed to the effects of an electron accumulation layer present at the non-polar surfaces of the InN nanocolumns. Variations in the growth conditions modify the edge of the PLE spectra and the PL peak energies evidencing that the density of free electrons can be somehow controlled by the growth parameters. It was observed that In-BEP and substrate temperature leading to shorter In diffusion lengths diminished the effects of the electron accumulation layer on the optical properties. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  10. Optical properties of InN nanocolumns: Electron accumulation at InN non-polar surfaces and dependence on the growth conditions

    International Nuclear Information System (INIS)

    Segura-Ruiz, J.; Cantarero, A.; Garro, N.; Iikawa, F.; Denker, C.; Malindretos, J.; Rizzi, A.

    2009-01-01

    InN nanocolumns grown by plasma-assisted molecular beam epitaxy have been studied by photoluminescence (PL) and photoluminescence excitation (PLE). The PL peak energy was red-shifted with respect to the PLE onset and both energies were higher than the low temperature band-gap reported for InN. PL and PLE experiments for different excitation and detection energies indicated that the PL peaks were homogeneously broadened. This overall phenomenology has been attributed to the effects of an electron accumulation layer present at the non-polar surfaces of the InN nanocolumns. Variations in the growth conditions modify the edge of the PLE spectra and the PL peak energies evidencing that the density of free electrons can be somehow controlled by the growth parameters. It was observed that In-BEP and substrate temperature leading to shorter In diffusion lengths diminished the effects of the electron accumulation layer on the optical properties. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  11. Electronic and surface properties of Ga-doped In{sub 2}O{sub 3} ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Regoutz, A., E-mail: a.regoutz@imperial.ac.uk [Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QR (United Kingdom); Egdell, R.G. [Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QR (United Kingdom); Morgan, D.J. [Cardiff Catalysis Institute (CCI), School of Chemistry, Cardiff University, Park Place, Cardiff, CF10 3AT (United Kingdom); Palgrave, R.G. [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Téllez, H.; Skinner, S.J.; Payne, D.J. [Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Watson, G.W. [School of Chemistry and CRANN, Trinity College Dublin, Dublin 2 (Ireland); Scanlon, D.O. [University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE (United Kingdom)

    2015-09-15

    Graphical abstract: - Highlights: • The solubility limit of Ga in In{sub 2}O{sub 3} was established to be around 6%. • Ga doping causes a reduction in band gap although the band gap of Ga{sub 2}O{sub 3} is larger than that of In{sub 2}O{sub 3}. • The reduction in band gap is attributed to the role of lone pairs at surfaces and grain boundaries. • A pronounced surface segregation of Ga is observed. - Abstract: The limit of solubility of Ga{sub 2}O{sub 3} in the cubic bixbyite In{sub 2}O{sub 3} phase was established by X-ray diffraction and Raman spectroscopy to correspond to replacement of around 6% of In cations by Ga for samples prepared at 1250 °C. Density functional theory calculations suggest that Ga substitution should lead to widening of the bulk bandgap, as expected from the much larger gap of Ga{sub 2}O{sub 3} as compared to In{sub 2}O{sub 3}. However both diffuse reflectance spectroscopy and valence band X-ray photoemission reveal an apparent narrowing of the gap with Ga doping. It is tentatively concluded that this anomaly arises from introduction of Ga{sup +} surface lone pair states at the top of the valence band and structure at the top of the valence band in Ga-segregated samples is assigned to these lone pair states. In addition photoemission reveals a broadening of the valence band edge. Core X-ray photoemission spectra and low energy ion scattering spectroscopy both reveal pronounced segregation of Ga to the ceramic surface, which may be linked to both relief of strain in the bulk and the preferential occupation of surface sites by lone pair cations. Surprisingly Ga segregation is not accompanied by the development of chemically shifted structure in Ga 2p core XPS associated with Ga{sup +}. However experiments on ion bombarded Ga{sub 2}O{sub 3}, where a shoulder at the top edge of the valence band spectra provide a clear signature of Ga{sup +} at the surface, show that the chemical shift between Ga{sup +} and Ga{sup 3+} is too small to be

  12. First principle study of the electronic structure, Fermi surface, electronic charge density and optical properties of ThCu{sub 5}In and ThCu{sub 5}Sn single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Reshak, A.H. [Institute of complex systems, FFPW, CENAKVA-University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Azam, Sikander, E-mail: sikander.physicst@gmail.com [Institute of complex systems, FFPW, CENAKVA-University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic)

    2014-02-15

    The electronic structure, Fermi surface, electronic charge density and optical properties of ThCu{sub 5}In and ThCu{sub 5}Sn single crystals are studied. The calculations are based on the full potential-linearized augmented plane wave (FPLAPW) method. The exchange and correlation potential is treated by the local density approximation (LDA) and generalized-gradient approximation (GGA), in addition the Engel–Vosko (EV-GGA) formalism was also applied. The DFT calculations show that these compounds have metallic origin. The contribution of different bands was analyzed from total and partial density of states curves. The values of the density of states at Fermi energy (N(E{sub F})) for ThCu{sub 5}In (ThCu{sub 5}Sn) is 1.75 (1.63) states/eV unit cell. The bare electronic specific heat coefficient (γ) is found to be equal to 0.30 and 0.28 mJ/mol-K{sup 2} for ThCu{sub 5}In and ThCu{sub 5}Sn, respectively. The Fermi surface of ThCu{sub 5}In/ThCu{sub 5}Sn is composed of three/four bands crossing along the R–Γ direction. The bonding features are analyzed by using the electronic charge density contour in the (101) crystallographic plane and it shows the covalent character of Cu–Cu and Sn/In–Cu bonds. The optical properties were also calculated and analyzed. - Highlights: • The DFT-FPLAPW method used for calculating the properties of ThCu{sub 5}In and ThCu{sub 5}Sn compounds. • This study shows that the nature of the two compounds is metallic. • Crystallographic plane and it shows the covalent character of Cu–Cu and Sn/In–Cu bonds. • The optical properties were also calculated and analyzed. • The Fermi surface of ThCu{sub 5}In/ThCu{sub 5}Sn is composed of three/four bands crossing along the R–Γ direction.

  13. Surface properties of beached plastics.

    Science.gov (United States)

    Fotopoulou, Kalliopi N; Karapanagioti, Hrissi K

    2015-07-01

    Studying plastic characteristics in the marine environment is important to better understand interaction between plastics and the environment. In the present study, high-density polyethylene (HDPE), polyethylene terephalate (PET), and polyvinyl chloride (PVC) samples were collected from the coastal environment in order to study their surface properties. Surface properties such as surface functional groups, surface topography, point of zero charge, and color change are important factors that change during degradation. Eroded HDPE demonstrated an altered surface topography and color and new functional groups. Eroded PET surface was uneven, yellow, and occasionally, colonized by microbes. A decrease in Fourier transform infrared (FTIR) peaks was observed for eroded PET suggesting that degradation had occurred. For eroded PVC, its surface became more lamellar and a new FTIR peak was observed. These surface properties were obtained due to degradation and could be used to explain the interaction between plastics, microbes, and pollutants.

  14. Surface properties of HMX crystal

    Science.gov (United States)

    Yee, R. Y.; Adicoff, A.; Dibble, E. J.

    1980-01-01

    The surface properties of Beta-HMX crystals were studied. The surface energies of three principal crystal faces were obtained by measuring contact angles with several reference liquids. The surface energies and polarity of the three crystal faces are found to be different.

  15. The unusual properties of beryllium surfaces

    International Nuclear Information System (INIS)

    Stumpf, R.; Hannon, J.B.

    1994-01-01

    Be is a ''marginal metal.'' The stable phase, hcp-Be, has a low Fermi-level density of states and very anisotropic structural and elastic properties, similar to a semiconductor's. At the Be(0001) surface, surface states drastically increase the Fermi-level density of states. The different nature of bonding in bulk-Be and at the Be(0001) surface explains the large outward relaxation. The presence of surface states causes large surface core-level shifts by inducing a higher electrostatic potential in the surface layers and by improving the screening at the surface. The authors experimental and theoretical investigations of atomic vibrations at the Be(0001) surface demonstrate clearly that Be screening of atomic motion by the surface states makes the surface phonon dispersion fundamentally different from that of the bulk. Properties of Be(0001) are so different from those of the bulk that the surface can be considered a new ''phase'' of beryllium with unique electronic and structural characteristics. For comparison they also study Be(11 bar 20), a very open surface without important surface states. Be(11 bar 20) is the only clean s-p metal surface known to reconstruct (1 x 3 missing row reconstruction)

  16. Influence of alkylphosphonic acid grafting on the electronic and magnetic properties of La{sub 2/3}Sr{sub 1/3}MnO{sub 3} surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Galbiati, Marta [Unité Mixte de Physique CNRS-Thales, 1 Av. A. Fresnel, 91767 Palaiseau (France); Université Paris-Sud, 91405 Orsay (France); Tatay, Sergio, E-mail: sergio.tatay@uv.es [Unité Mixte de Physique CNRS-Thales, 1 Av. A. Fresnel, 91767 Palaiseau (France); Université Paris-Sud, 91405 Orsay (France); Instituto de Ciencia Molecular (ICMol), Universitat de Valencia, C. Caterdratico Jose Beltran 2, 46980 Paterna (Spain); Delprat, Sophie [Unité Mixte de Physique CNRS-Thales, 1 Av. A. Fresnel, 91767 Palaiseau (France); Université Paris-Sud, 91405 Orsay (France); UPMC, Université Paris 06, 4 Place Jussieu, 75005 Paris (France); Barraud, Clément; Cros, Vincent; Jacquet, Eric [Unité Mixte de Physique CNRS-Thales, 1 Av. A. Fresnel, 91767 Palaiseau (France); Université Paris-Sud, 91405 Orsay (France); Coloma, Fernando [Servicios Técnicos de Investigación, Universidad de Alicante, E-03080 Alicante (Spain); Choueikani, Fadi; Otero, Edwige; Ohresser, Philippe [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, FR-91192 Gif-sur-Yvette (France); Haag, Norman; Cinchetti, Mirko; Aeschlimann, Martin [Department of Physics and Research Center OPTIMAS, University of Kaiserslautern, Erwin-Schroedinger Strasse 46, 67663 Kaiserslautern (Germany); Seneor, Pierre, E-mail: pierre.seneor@thalesgroup.com [Unité Mixte de Physique CNRS-Thales, 1 Av. A. Fresnel, 91767 Palaiseau (France); Université Paris-Sud, 91405 Orsay (France); and others

    2015-10-30

    Highlights: • Probe the influence of alkylphosphonic acids-based SAMs on the electronic and magnetic properties of the LSMO. • Measure the modification of the Mn oxidation state of LSMO surface induced by the molecules grafting. • Evaluate the modification of the LSMO work function induced by the alkylphosphonic acids molecules. - Abstract: Self-assembled monolayers (SAMs) are highly promising materials for molecular engineering of electronic and spintronics devices thanks to their surface functionalization properties. In this direction, alkylphosphonic acids have been used to functionalize the most common ferromagnetic electrode in organic spintronics: La{sub 2/3}Sr{sub 1/3}MnO{sub 3} (LSMO). However, a study on the influence of SAMs grafting on LSMO electronic and magnetic properties is still missing. In this letter, we probe the influence of alkylphosphonic acids-based SAMs on the electronic and magnetic properties of the LSMO surface using different spectroscopies. We observe by X-ray photoemission and X-ray absorption that the grafting of the molecules on the LSMO surface induces a reduction of the Mn oxidation state. Ultraviolet photoelectron spectroscopy measurements also show that the LSMO work function can be modified by surface dipoles opening the door to both tune the charge and spin injection efficiencies in organic devices such as organic light-emitting diodes.

  17. Atomic and electronic structures of novel silicon surface structures

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.H. Jr.

    1997-03-01

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

  18. Optimisation of electronic interface properties of a-Si:H/c-Si hetero-junction solar cells by wet-chemical surface pre-treatment

    International Nuclear Information System (INIS)

    Angermann, H.; Korte, L.; Rappich, J.; Conrad, E.; Sieber, I.; Schmidt, M.; Huebener, K.; Hauschild, J.

    2008-01-01

    The relation between structural imperfections at structured silicon surfaces, energetic distribution of interface state densities, recombination loss at a-Si:H/c-Si interfaces and solar cell characteristics have been intensively investigated using non-destructive, surface sensitive techniques, surface photovoltage (SPV) and photoluminescence (PL) measurements, atomic force microscopy (AFM) and electron microscopy (SEM). Sequences of wet-chemical oxidation and etching steps were optimised with respect to the etching behaviour of Si(111) pyramids. Special wet-chemical smoothing and oxide removal procedures for structured substrates were developed, in order to reduce the preparation-induced surface micro-roughness and density of electronically active defects. H-termination and passivation by wet-chemical oxides were used to inhibit surface contamination and native oxidation during the technological process. We achieved significantly lower micro-roughness, densities of surface states D it (E) and recombination loss at a-Si:H/c-Si interfaces on wafers with randomly distributed pyramids, compared to conventional pre-treatments. For amorphous-crystalline hetero-junction solar cells (ZnO/a-Si:H/c-Si/BSF/Al), the c-Si surface becomes part of the a-Si:H/c-Si interface, whose recombination activity determines cell performance. With textured substrates, the smoothening procedure results in a significant increase of short circuit current, fill factor and efficiency

  19. Method for surface treatment by electron beams

    International Nuclear Information System (INIS)

    Panzer, S.; Doehler, H.; Bartel, R.; Ardenne, T. von.

    1985-01-01

    The invention has been aimed at simplifying the technology and saving energy in modifying surfaces with the aid of electron beams. The described beam-object geometry allows to abandon additional heat treatments. It can be used for surface hardening

  20. Application of spin-sensitive electron spectroscopies to investigations of electronic and magnetic properties of solid surfaces and epitaxial systems: Progress report, 1 January 1987-31 December 1987

    International Nuclear Information System (INIS)

    Walters, G.K.; Dunning, F.B.

    1987-08-01

    Research during the second year of this grant has focussed on: (1) investigation of surface magnetic structure of Ni(lll) by Spin-Polarized Low Energy Electron Diffraction (SPLEED) and overhaul of the apparatus to incorporate additional spin-dependent electron spectroscopies and epitaxial growth capabilities; and (2) investigation of dynamics of metastable atom deexcitation at magnetic and adsorbate-covered surfaces using Spin-Polarized Metastable Deexcitation Spectroscopy (SPMDS)

  1. Secondary electron emission from textured surfaces

    Science.gov (United States)

    Huerta, C. E.; Patino, M. I.; Wirz, R. E.

    2018-04-01

    In this work, a Monte Carlo model is used to investigate electron induced secondary electron emission for varying effects of complex surfaces by using simple geometric constructs. Geometries used in the model include: vertical fibers for velvet-like surfaces, tapered pillars for carpet-like surfaces, and a cage-like configuration of interlaced horizontal and vertical fibers for nano-structured fuzz. The model accurately captures the secondary electron emission yield dependence on incidence angle. The model shows that unlike other structured surfaces previously studied, tungsten fuzz exhibits secondary electron emission yield that is independent of primary electron incidence angle, due to the prevalence of horizontally-oriented fibers in the fuzz geometry. This is confirmed with new data presented herein of the secondary electron emission yield of tungsten fuzz at incidence angles from 0-60°.

  2. Modeling Electronic Properties of Complex Oxides

    Science.gov (United States)

    Krishnaswamy, Karthik

    Complex oxides are a class of materials that have recently emerged as potential candidates for electronic applications owing to their interesting electronic properties. The goal of this dissertation is to develop a fundamental understanding of these electronic properties using a combination of first-principles approaches based on density functional theory (DFT), and Schrodinger-Poisson (SP) simulation (Abstract shortened by ProQuest.

  3. Electron spectroscopy of nanodiamond surface states

    Energy Technology Data Exchange (ETDEWEB)

    Belobrov, P.I.; Bursill, L.A.; Maslakov, K.I.; Dementjev, A.P

    2003-06-15

    Electronic states of nanodiamond (ND) were investigated by PEELS, XPS and CKVV Auger spectra. Parallel electron energy loss spectra (PEELS) show that the electrons inside of ND particles are sp{sup 3} hybridized but there is a surface layer containing distinct hybridized states. The CKVV Auger spectra imply that the HOMO of the ND surface has a shift of 2.5 eV from natural diamond levels of {sigma}{sub p} up to the Fermi level. Hydrogen (H) treatment of natural diamond surface produces a chemical state indistinguishable from that of ND surfaces using CKVV. The ND electronic structure forms {sigma}{sub s}{sup 1}{sigma}{sub p}{sup 2}{pi}{sup 1} surface states without overlapping of {pi}-levels. Surface electronic states, including surface plasmons, as well as phonon-related electronic states of the ND surface are also interesting and may also be important for field emission mechanisms from the nanostructured diamond surface.

  4. Tuning the electronic properties of LaAlO3/SrTiO3 interfaces by irradiating the LaAlO3 surface with low-energy cluster ion beams

    Science.gov (United States)

    Ridier, Karl; Aureau, Damien; Bérini, Bruno; Dumont, Yves; Keller, Niels; Vigneron, Jackie; Etcheberry, Arnaud; Domengès, Bernadette; Fouchet, Arnaud

    2018-01-01

    We have investigated the effects of low-energy ion beam irradiations using argon clusters on the chemical and electronic properties of LaAlO3/SrTiO3 (LAO/STO) heterointerfaces by combining x-ray photoelectron spectroscopy (XPS) and electrical transport measurements. Due to its unique features, we demonstrate that a short-time cluster ion irradiation of the LAO surface induces significant modifications in the chemical properties of the buried STO substrate with (1) a lowering of Ti atoms oxidation states (from Ti4 + to Ti3 + and Ti2 +) correlated to the formation of oxygen vacancies at the LAO surface and (2) the creation of new surface states for Sr atoms. Contrary to what is generally observed by using higher energy ion beam techniques, this leads to an increase of the electrical conductivity at the LAO/STO interface. Our XPS data clearly reveal the existence of dynamical processes on the titanium and strontium atoms, which compete with the effect of the cluster ion beam irradiation. These relaxation effects are in part attributed to the diffusion of the ion-induced oxygen vacancies in the entire heterostructure since an increase of the interfacial metallicity is also evidenced far from the irradiated area. This paper highlights the possibility of tuning the electrical properties of LAO/STO interfaces by surface engineering, confirming experimentally the intimate connection between LAO chemistry and electronic properties of LAO/STO interfaces.

  5. Surface and Core Electronic Structure of Oxidized Silicon Nanocrystals

    Directory of Open Access Journals (Sweden)

    Noor A. Nama

    2010-01-01

    Full Text Available Ab initio restricted Hartree-Fock method within the framework of large unit cell formalism is used to simulate silicon nanocrystals between 216 and 1000 atoms (1.6–2.65 nm in diameter that include Bravais and primitive cell multiples. The investigated properties include core and oxidized surface properties. Results revealed that electronic properties converge to some limit as the size of the nanocrystal increases. Increasing the size of the core of a nanocrystal resulted in an increase of the energy gap, valence band width, and cohesive energy. The lattice constant of the core and oxidized surface parts shows a decreasing trend as the nanocrystal increases in a size that converges to 5.28 Ǻ in a good agreement with the experiment. Surface and core convergence to the same lattice constant reflects good adherence of oxide layer at the surface. The core density of states shows highly degenerate states that split at the oxygenated (001-(1×1 surface due to symmetry breaking. The nanocrystal surface shows smaller gap and higher valence and conduction bands when compared to the core part, due to oxygen surface atoms and reduced structural symmetry. The smaller surface energy gap shows that energy gap of the nanocrystal is controlled by the surface part. Unlike the core part, the surface part shows a descending energy gap that proves its obedience to quantum confinement effects. Nanocrystal geometry proved to have some influence on all electronic properties including the energy gap.

  6. Fabrication and Electronic Properties of CZTSe

    Energy Technology Data Exchange (ETDEWEB)

    Bishop, Douglas M.; McCandless, Brian E.; Haight, Richard; Mitzi, David B.; Birkmire, Robert W.

    2014-06-09

    To solve the open circuit voltage limitation in Cu2ZnSn(SSe)4 further understanding of defects and the fundamental properties of the bulk material are needed. Although there are a number of literature reports of single crystals, the vast majority are made with a flux agent such as iodine which could potentially act as a dopant or affect defect properties in the material. In this report 2-5 mm single crystals of CZTSe of different compositions were achieved by solid state reaction of elements in a sealed ampoule below the melt temperature without a flux agent. The bulk composition of single crystals are compared to electronic and opto-electronic properties from Hall and photoluminescence (PL) measurements. Intergrain measurements showed record hole mobilities for pure CZTSe in excess of 100 cm2/Vs. PL intensity and uniformity were improved by removing inhomogeneities and surface phases through crystal polishing, followed by Br-methanol etching to remove polishing damage. Despite processing conditions more favorable to equilibrium crystal conditions, a broad PL peak is observed with significant luminescence below the band-gap similar to literature reports of band-tailing. A more detailed publication of results and further experiments will be reported in an upcoming Journal of Photovoltaics.

  7. Electronic structure of disordered alloys, surfaces and interfaces

    CERN Document Server

    Turek, Ilja; Kudrnovský, Josef; Šob, Mojmír; Weinberger, Peter

    1997-01-01

    At present, there is an increasing interest in the prediction of properties of classical and new materials such as substitutional alloys, their surfaces, and metallic or semiconductor multilayers. A detailed understanding based on a thus of the utmost importance for fu­ microscopic, parameter-free approach is ture developments in solid state physics and materials science. The interrela­ tion between electronic and structural properties at surfaces plays a key role for a microscopic understanding of phenomena as diverse as catalysis, corrosion, chemisorption and crystal growth. Remarkable progress has been made in the past 10-15 years in the understand­ ing of behavior of ideal crystals and their surfaces by relating their properties to the underlying electronic structure as determined from the first principles. Similar studies of complex systems like imperfect surfaces, interfaces, and mul­ tilayered structures seem to be accessible by now. Conventional band-structure methods, however, are of limited use ...

  8. Vesta surface thermal properties map

    Science.gov (United States)

    Capria, Maria Teresa; Tosi, F.; De Santis, Maria Cristina; Capaccioni, F.; Ammannito, E.; Frigeri, A.; Zambon, F; Fonte, S.; Palomba, E.; Turrini, D.; Titus, T.N.; Schroder, S.E.; Toplis, M.J.; Liu, J.Y.; Combe, J.-P.; Raymond, C.A.; Russell, C.T.

    2014-01-01

    The first ever regional thermal properties map of Vesta has been derived from the temperatures retrieved by infrared data by the mission Dawn. The low average value of thermal inertia, 30 ± 10 J m−2 s−0.5 K−1, indicates a surface covered by a fine regolith. A range of thermal inertia values suggesting terrains with different physical properties has been determined. The lower thermal inertia of the regions north of the equator suggests that they are covered by an older, more processed surface. A few specific areas have higher than average thermal inertia values, indicative of a more compact material. The highest thermal inertia value has been determined on the Marcia crater, known for its pitted terrain and the presence of hydroxyl in the ejecta. Our results suggest that this type of terrain can be the result of soil compaction following the degassing of a local subsurface reservoir of volatiles.

  9. Surface and Interface Physics of Correlated Electron Materials

    Energy Technology Data Exchange (ETDEWEB)

    Millis, Andrew [Columbia Univ., New York, NY (United States)

    2004-09-01

    The {\\it Surface and Interface Physics of Correlated Electron Materials} research program provided conceptual understanding of and theoretical methodologies for understanding the properties of surfaces and interfaces involving materials exhibiting strong electronic correlations. The issues addressed in this research program are important for basic science, because the behavior of correlated electron superlattices is a crucial challenge to and crucial test of our understanding of the grand-challenge problem of correlated electron physics and are important for our nation's energy future because correlated interfaces offer opportunities for the control of phenomena needed for energy and device applications. Results include new physics insights, development of new methods, and new predictions for materials properties.

  10. Electronic structure and transport properties of intermetallics. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Freeman, A.J.; Ellis, D.E.; Welsh, L.B.

    1975-12-01

    The electronic interactions responsible for the unusual properties of several important classes of materials (including the highly anisotropic layered dichalcogenides, and network and cage structure materials and pseudobinary alloys) have been investigated experimentally and theoretically. The unique ability of NMR to probe the local electronic properties of the various constituents of an intermetallic compound or alloy has provided important new information including correlations with observed changes in superconducting transition temperatures. Novel theoretical models (including relativistic effects) are found to yield energy band structures, Fermi surfaces, transport properties, charge and spin densities, generalized magnetic susceptibilities, and optical properties in very good agreement with experimental determinations of these observable phenomena. (Author) (GRA)

  11. Unoccupied surface electronic structure of Gd(0001)

    International Nuclear Information System (INIS)

    Li, D.; Dowben, P.A.; Ortega, J.E.; Himpsel, F.J.

    1994-01-01

    The unoccupied surface electronic structure of Gd(0001) was investigated with high-resolution inverse-photoemission spectroscopy. An empty surface state near E F is observed at bar Γ. Two other surface-sensitive features are also revealed at 1.2 and 3.1 eV above the Fermi level. Hydrogen adsorption on Gd surfaces was used to distinguish the surface-sensitive features from the bulk features. The unoccupied bulk-band critical points are determined to be Γ 3 + at 1.9 eV and A 1 at 0.8 eV

  12. Reflection of Slow Electrons from Solid Surface

    Science.gov (United States)

    Mustafaev, Alexander; Ainov, Matsak; Kaganovich, Igor; Demidov, Vladimir

    2013-09-01

    Given that progress of future plasma technologies depends on control of electron coefficient reflection r0, the development of methods of measurement and control of r0 is of great importance. Published experimental data on r0 for slow electrons are inconsistent and sometime give large values up to r0 ~ 0 , 8 and even higher. This talk presents a technique for r0 measurements in low pressure plasmas in the presence of transverse magnetic field. It is found that for poly-crystal surface, effective reflection coefficient can really reach value of 0.8. It is demonstrated that it is connected to additional reflection from potential barrier near the surfaces. The contribution of electron reflection from the barrier and the surface has been divided and studied. The data have been confirmed at different mono-crystal surfaces. This work was supported by DoE Fusion Energy Sciences contract DE-SC0001939 and Education Ministry of the RF.

  13. Electron emission at the rail surface

    International Nuclear Information System (INIS)

    Thornhill, L.; Battech, J.

    1991-01-01

    In this paper the authors examine the processes by which current is transferred from the cathode rail to the plasma armature in an arc-driven railgun. Three electron emission mechanisms are considered, namely thermionic emission, field-enhanced thermionic emission (or Schottky emission), and photoemission. The author's calculations show that the dominant electron emission mechanism depends, to a great extent, on the work function of the rail surface, the rail surface temperature, the electric field at the rail surface, and the effective radiation temperature of the plasma. For conditions that are considered to be typical of a railgun armature, Schottky emission is the dominant electron emission mechanism, providing current densities on the order of 10 9 A/m 2

  14. Welcome to Surface Topography: Metrology and Properties

    Science.gov (United States)

    Leach, Richard

    2013-11-01

    I am delighted to welcome readers to this inaugural issue of Surface Topography: Metrology and Properties (STMP). In these days of citation indexes and academic reviews, it is a tough, and maybe a brave, job to start a new journal. But the subject area has never been more active and we are seeing genuine breakthroughs in the use of surfaces to control functional performance. Most manufactured parts rely on some form of control of their surface characteristics. The surface is usually defined as that feature on a component or device, which interacts with either the environment in which it is housed (or in which the device operates), or with another surface. The surface topography and material characteristics of a part can affect how fluids interact with it, how the part looks and feels and how two bearing parts will slide together. The need to control, and hence measure, surface features is becoming increasingly important as we move into a miniaturized world. Surface features can become the dominant functional features of a part and may become large in comparison to the overall size of an object. Research into surface texture measurement and characterization has been carried out for over a century and is now more active than ever, especially as new areal surface texture specification standards begin to be introduced. The range of disciplines for which the function of a surface relates to its topography is very diverse; from metal sheet manufacturing to art restoration, from plastic electronics to forensics. Until now, there has been no obvious publishing venue to bring together all these applications with the underlying research and theory, or to unite those working in academia with engineering and industry. Hence the creation of Surface Topography: Metrology and Properties . STMP will publish the best work being done across this broad discipline in one journal, helping researchers to share common themes and highlighting and promoting the extraordinary benefits this

  15. Surface study of liquid 3He using surface state electrons

    International Nuclear Information System (INIS)

    Shirahama, K.; Ito, S.; Suto, H.; Kono, K.

    1995-01-01

    We have measured the mobility of surface state electrons (SSE) on liquid 3 He, μ 3 , aiming to study the elementary surface excitations of the Fermi liquid. A gradual increase of μ 3 below 300 mK is attributed to the scattering of electrons by ripplons. Ripplons do exist in 3 He down to 100 mK. We observe an abrupt decrease of μ 3 , due to the transition to the Wigner solid (WS). The dependences of the WS conductivity and mobility on temperature and magnetic field differ from the SSE behavior on liquid 4 He

  16. Surface hardening of AISI 4340 steel by electron beam treatment

    International Nuclear Information System (INIS)

    Wang Chienchun; Hwang Jiunren

    1994-01-01

    This paper investigates the effect of electron beam (EB) surface hardening on the abrasive wear property of AISI 4340 steel. The heat treatment conditions were varied so that the influence of microstructures on the wear resistance could be evaluated. A dry sand/rubber wheel abrasion test was selected to evaluate the high stress wear properties. The results show that the weight loss decreases with increasing hardness of surface layer or base material. The EB surface hardening can improve the abrasive wear resistance by about 10%. The best heat treatment process for AISI 4340 steel against abrasive wear is oil quenching from 840 C, tempering at 370 C, the EB surface hardening under heat input of 135-150 J mm -1 . The width and depth of the wear tracks are reduced after the EB surface hardening treatment. (orig.)

  17. Possible correlation effects of surface state electrons on a solid hydrogen film

    NARCIS (Netherlands)

    Mugele, Friedrich Gunther; Albrecht, Uwe; Leiderer, Paul; Kono, Kimitoshi

    1992-01-01

    We have investigated the transport properties of surface state electrons on thin quench-condensed hydrogen films for various electron densities. The surface state electron mobility showed a continuous dependence on the plasma parameter Gamma in the range from 20 to 130, indicating a strong influence

  18. Electronic structure and magnetic properties of actinides

    International Nuclear Information System (INIS)

    Fournier, J.-M.

    1975-01-01

    The study of the actinide series shows the change between transition metal behavior and lanthanide behavior, between constant weak paramagnetism for thorium and strong Curie-Weiss paramagnetism for curium. Curium is shown to be the first metal of the actinide series to be magnetically ordered, its Neel temperature being 52K. The magnetic properties of the actinides depending on all the peripheral electrons, their electronic structure was studied and an attempt was made to determine it by means of a phenomenological model. Attempts were also made to interrelate the different physical properties which depend on the outer electronic structure [fr

  19. The powerful pulsed electron beam effect on the metallic surfaces

    International Nuclear Information System (INIS)

    Neklyudov, I.M.; Yuferov, V.B.; Kosik, N.A.; Druj, O.S.; Skibenko, E.I.

    2001-01-01

    Experimental results of the influence of powerful pulsed electron beams on the surface structure,hardness and corrosion resistance of the Cr18ni10ti steel are presented. The experiments were carried out in the powerful electron accelerators of directional effect VGIK-1 and DIN-2K with an energy up to approx 300 KeV and a power density of 10 9 - 10 11 W/cm 2 for micro- and nanosecond range. The essential influence of the irradiation power density on the material structure was established. Pulsed powerful beam action on metallic surface leads to surface melting,modification of the structure and structure-dependent material properties. The gas emission and mass-spectrometer analysis of the beam-surface interaction were defined

  20. Electron relaxation properties of Ar magnetron plasmas

    Science.gov (United States)

    Xinjing, CAI; Xinxin, WANG; Xiaobing, ZOU

    2018-03-01

    An understanding of electron relaxation properties in plasmas is of importance in the application of magnetrons. An improved multi-term approximation of the Boltzmann equation is employed to study electron transport and relaxation properties in plasmas. Elastic, inelastic and nonconservative collisions between electrons and neutral particles are considered. The expressions for the transport coefficients are obtained using the expansion coefficients and the collision operator term. Numerical solutions of the matrix equations for the expansion coefficients are also investigated. Benchmark calculations of the Reid model are presented to demonstrate the accuracy of the improved multi-term approximation. It is shown that the two-term approximation is generally not accurate enough and the magnetic fields can reduce the anisotropy of the velocity distribution function. The electron relaxation properties of Ar plasmas in magnetrons for various magnetic fields are studied. It is demonstrated that the energy parameters change more slowly than the momentum parameters.

  1. Rough surface mitigates electron and gas emission

    International Nuclear Information System (INIS)

    Molvik, A.

    2004-01-01

    Heavy-ion beams impinging on surfaces near grazing incidence (to simulate the loss of halo ions) generate copious amounts of electrons and gas that can degrade the beam. We measured emission coefficients of η e (le) 130 and η 0 ∼ 10 4 respectively, with 1 MeV K + incident on stainless steel. Electron emission scales as η e ∝ 1/cos(θ), where θ is the ion angle of incidence relative to normal. If we were to roughen a surface by blasting it with glass beads, then ions that were near grazing incidence (90 o ) on smooth surface would strike the rims of the micro-craters at angles closer to normal incidence. This should reduce the electron emission: the factor of 10 reduction, Fig. 1(a), implies an average angle of incidence of 62 o . Gas desorption varies more slowly with θ (Fig. 1(b)) decreasing a factor of ∼2, and along with the electron emission is independent of the angle of incidence on a rough surface. In a quadrupole magnet, electrons emitted by lost primary ions are trapped near the wall by the magnetic field, but grazing incidence ions can backscatter and strike the wall a second time at an azimuth where magnetic field lines intercept the beam. Then, electrons can exist throughout the beam (see the simulations of Cohen, HIF News 1-2/04). The SRIM (TRIM) Monte Carlo code predicts that 60-70% of 1 MeV K + ions backscatter when incident at 88-89 o from normal on a smooth surface. The scattered ions are mostly within ∼10 o of the initial direction but a few scatter by up to 90 o . Ion scattering decreases rapidly away from grazing incidence, Fig. 1(c ). At 62 deg. the predicted ion backscattering (from a rough surface) is 3%, down a factor of 20 from the peak, which should significantly reduce electrons in the beam from lost halo ions. These results are published in Phys. Rev. ST - Accelerators and Beams

  2. Extraordinary electronic properties in uncommon structure types

    Science.gov (United States)

    Ali, Mazhar Nawaz

    In this thesis I present the results of explorations into several uncommon structure types. In Chapter 1 I go through the underlying idea of how we search for new compounds with exotic properties in solid state chemistry. The ideas of exploring uncommon structure types, building up from the simple to the complex, using chemical intuition and thinking by analogy are discussed. Also, the history and basic concepts of superconductivity, Dirac semimetals, and magnetoresistance are briefly reviewed. In chapter 2, the 1s-InTaS2 structural family is introduced along with the discovery of a new member of the family, Ag0:79VS2; the synthesis, structure, and physical properties of two different polymorphs of the material are detailed. Also in this chapter, we report the observation of superconductivity in another 1s structure, PbTaSe2. This material is especially interesting due to it being very heavy (resulting in very strong spin orbit coulping (SOC)), layered, and noncentrosymmetric. Electronic structure calculations reveal the presence of a bulk 3D Dirac cone (very similar to graphene) that is gapped by SOC originating from the hexagonal Pb layer. In Chapter 3 we show the re-investigation of the crystal structure of the 3D Dirac semimetal, Cd3As2. It is found to be centrosymmetric, rather than noncentrosymmetric, and as such all bands are spin degenerate and there is a 4-fold degenerate bulk Dirac point at the Fermi level, making Cd3As2 a 3D electronic analog to graphene. Also, for the first time, scanning tunneling microscopy experiments identify a 2x2 surface reconstruction in what we identify as the (112) cleavage plane of single crystals; needle crystals grow with a [110] long axis direction. Lastly, in chapter 4 we report the discovery of "titanic" (sadly dubbed ⪉rge, nonsaturating" by Nature editors and given the acronym XMR) magnetoresistance (MR) in the non-magnetic, noncentrosymmetric, layered transition metal dichalcogenide WTe2; over 13 million% at 0.53 K in

  3. Electronically controllable spoof localized surface plasmons

    Science.gov (United States)

    Zhou, Yong Jin; Zhang, Chao; Yang, Liu; Xun Xiao, Qian

    2017-10-01

    Electronically controllable multipolar spoof localized surface plasmons (LSPs) are experimentally demonstrated in the microwave frequencies. It has been shown that half integer order LSPs modes exist on the corrugated ring loaded with a slit, which actually arise from the Fabry-Perot-like resonances. By mounting active components across the slit in the corrugated rings, electronic switchability and tunability of spoof LSPs modes have been accomplished. Both simulated and measured results demonstrate efficient dynamic control of the spoof LSPs. These elements may form the basis of highly integrated programmable plasmonic circuits in microwave and terahertz regimes.

  4. Surface treatments for improved performance and properties

    International Nuclear Information System (INIS)

    Burke, J.J.; Weiss, V.

    1982-01-01

    This book considers the characteristics, structures, and properties of surfaces. Divides the subject into the physical and chemical characteristics of metallic and nonmetallic surfaces, emerging surface modification techniques, surface structure and mechanical properties, and relationships between properties and processing for nonmetallic materials. Explores various methods of surface modification that can produce improved materials properties. Discusses such wide-ranging topics as the characterization of surfaces, reaction kinetics, the chemistry of gaseous hydrogen embrittlement, the effect of surface modification on corrosion, protection against high-temperature corrosion of surfaces, the effect of high temperatures developed during plating on the microstructure and microhardness of steel, near-surface modifications that will improve the crack-tolerant behavior of high-strength alloys, fretting corrosion and fretting fatigue, surface treatments for enhanced bonding between inorganic surfaces and polymers, and the relationships between surface structure, ceramic processing, and mechanical properties. Recommended for workers and researchers in materials science, surface science, and mechanical engineering. Constitutes the proceedings of the Twenty-sixth Sagamore Army Materials Research Conference (entitled ''Surface Treatments for Improved Performance and Properties'') held in New York in 1979

  5. Carbon nanotube on Si(001): structural and electronic properties

    International Nuclear Information System (INIS)

    Orellana, W.; Fazzio, A.; Miwa, R.W.

    2003-01-01

    Full text: The promising nanoscale technology based on carbon nanotubes has attracted much attention due to the unique electronic, chemical and mechanical properties of the nanotubes. Single-wall carbon nanotubes (SWCNs) provide an ideal atomically uniform one dimensional (1D) conductors, having a strong electronic confinement around its circumference, which can be retained up to room temperature[1]. This interesting property may lead one to consider SWCNs as 1D conductors for the development of nanoscale electronic devices. In this work the structural and electronic properties of the contact between a metallic (6,6) SWCN adsorbed on a silicon (001) surface are studied from first-principles total-energy calculations. We consider two adsorption sites for the tube on the Si(001) surface: on the top of the Si-dimer rows and on the surface 'trench' between two consecutive dimer rows. Our results show a chemical bond between the nanotube and Si(001) when the tube is located along the 'trench', which corresponds to the only bound structure. We find a binding energy per tube length of 0.21 eV/angstrom. We also verified that the binding energy depends on the rotation of the tube. Typically, a rotation of 15 deg can reduce the binding energy up to 0.07 eV/angstrom. Our calculated electronic properties indicate that the most stable structure shows a subband associated to the tube/surface bond that cross the Fermi level. This result indicates an enhanced metallic behavior along the tube/surface contact characterizing a 1D quantum wire. The charge transfer between the Si surface and the tube is also discussed. [1] Z. Yao, C. Dekker, and P. Avouris in Carbon Nanotubes, M. S. Dresselhaus, G. Dresselhaus, and P. Avouris Eds., (Springer, Berlin 2001), p. 147. (author)

  6. Electronic Properties of Carbon Nanotubes and Junctions

    Science.gov (United States)

    Anantram, M. P.; Han, Jie; Yang, Liu; Govindan, T. R.; Jaffe, R.; Saini, Subhash (Technical Monitor)

    1998-01-01

    Metallic and semiconducting Single Wall Carbon Nanotubes (CNT) have recently been characterized using scanning tunneling microscopy (STM) and the manipulation of individual CNT has been demonstrated. These developments make the prospect of using CNT as molecular wires and possibly as electronic devices an even more interesting one. We have been modeling various electronic properties such as the density of states and the transmission coefficient of CNT wires and junctions. These studies involve first calculating the stability of junctions using molecular dynamics simulations and then calculating the electronic properties using a pi-electron tight binding Hamiltonian. We have developed the expertise to calculate the electronic properties of both finite-sized CNT and CNT systems with semi-infinite boundary conditions. In this poster, we will present an overview of some of our results. The electronic application of CNT that is most promising at this time is their use as molecular wires. The conductance can however be greatly reduced because of reflection due to defects and contacts. We have modeled the transmission through CNT in the presence of two types of defects: weak uniform disorder and strong isolated scatterers. We find that the conductance is affected in significantly different manners due to these defects Junctions of CNT have also been imaged using STM. This makes it essential to derive rules for the formation of junctions between tubes of different chirality, study their relative energies and electronic properties. We have generalized the rules for connecting two different CNT and have calculated the transmission and density of states through CNT junctions. Metallic and semiconducting CNT can be joined to form a stable junction and their current versus voltage characteristics are asymmetric. CNT are deformed by the application of external forces including interactions with a substrate or other CNT. In many experiments, these deformation are expected to

  7. Electron Stimulated Desorption of Condensed Gases on Cryogenic Surfaces

    CERN Document Server

    Tratnik, H; Hilleret, Noël

    2005-01-01

    In ultra-high vacuum systems outgassing from vacuum chamber walls and desorption from surface adsorbates are usually the factors which in°uence pressure and residual gas composition. In particular in beam vacuum systems of accelerators like the LHC, where surfaces are exposed to intense synchro- tron radiation and bombardment by energetic ions and electrons, properties like the molecular desorption yield or secondary electron yield can strongly in°uence the performance of the accelerator. In high-energy particle accelerators operating at liquid helium temperature, cold surfaces are exposed to the bombardment of energetic photons, electrons and ions. The gases released by the subsequent desorption are re-condensed on the cold surfaces and can be re-desorbed by the impinging electrons and ions. The equilibrium coverage reached on the surfaces exposed to the impact of energetic particles depends on the desorption yield of the condensed gases and can a®ect the operation of the accelerator by modifying th...

  8. Effects of Root Debridement With Hand Curettes and Er:YAG Laser on Chemical Properties and Ultrastructure of Periodontally-Diseased Root Surfaces Using Spectroscopy and Scanning Electron Microscopy.

    Science.gov (United States)

    Amid, Reza; Gholami, Gholam Ali; Mojahedi, Masoud; Aghalou, Maryam; Gholami, Mohsen; Mirakhori, Mahdieh

    2017-01-01

    Introduction: The efficacy of erbium-doped yttrium aluminum garnet (Er:YAG) laser for root debridement in comparison with curettes has been the subject of many recent investigations. Considering the possibility of chemical and ultra-structural changes in root surfaces following laser irradiation, this study sought to assess the effects of scaling and root planing (SRP) with curettes and Er:YAG laser on chemical properties and ultrastructure of root surfaces using spectroscopy and scanning electron microscopy (SEM). Methods: In this in vitro experimental study, extracted sound human single-rooted teeth (n = 50) were randomly scaled using manual curettes alone or in conjunction with Er:YAG laser at 100 and 150 mJ/pulse output energies. The weight percentages of carbon, oxygen, phosphorous and calcium remaining on the root surfaces were calculated using spectroscopy and the surface morphology of specimens was assessed under SEM. Data were analyzed using one-way analysis of variance (ANOVA). Results: No significant differences ( P > 0.05) were noted in the mean carbon, oxygen, phosphorous and calcium weight percentages on root surfaces following SRP using manual curettes with and without laser irradiation at both output energies. Laser irradiation after SRP with curettes yielded rougher surfaces compared to the use of curettes alone. Conclusion: Although laser irradiation yielded rougher surfaces, root surfaces were not significantly different in terms of chemical composition following SRP using manual curettes with and without Er:YAG laser irradiation. Er:YAG laser can be safely used as an adjunct to curettes for SRP.

  9. Charge-transfer properties in the gas electron multiplier

    International Nuclear Information System (INIS)

    Han, Sanghyo; Kim, Yongkyun; Cho, Hyosung

    2004-01-01

    The charge transfer properties of a gas electron multiplier (GEM) were systematically investigated over a broad range of electric field configurations. The electron collection efficiency and the charge sharing were found to depend on the external fields, as well as on the GEM voltage. The electron collection efficiency increased with the collection field up to 90%, but was essentially independent of the drift field strength. A double conical GEM has a 10% gain increase with time due to surface charging by avalanche ions whereas this effect was eliminated with the cylindrical GEM. The positive-ion feedback is also estimated. (author)

  10. Electron transfer in gas surface collisions

    International Nuclear Information System (INIS)

    Wunnik, J.N.M. van.

    1983-01-01

    In this thesis electron transfer between atoms and metal surfaces in general is discussed and the negative ionization of hydrogen by scattering protons at a cesiated crystalline tungsten (110) surface in particular. Experimental results and a novel theoretical analysis are presented. In Chapter I a theoretical overview of resonant electron transitions between atoms and metals is given. In the first part of chapter II atom-metal electron transitions at a fixed atom-metal distance are described on the basis of a model developed by Gadzuk. In the second part the influence of the motion of the atom on the atomic charge state is incorporated. Measurements presented in chapter III show a strong dependence of the fraction of negatively charged H atoms scattered at cesiated tungsten, on the normal as well as the parallel velocity component. In chapter IV the proposed mechanism for the parallel velocity effect is incorporated in the amplitude method. The scattering process of protons incident under grazing angles on a cesium covered surface is studied in chapter V. (Auth.)

  11. Magnetic properties of confined electron gas

    International Nuclear Information System (INIS)

    Felicio, J.R.D. de.

    1977-04-01

    The effects of confinement by a two or three-dimensional harmonic potential on the magnetic properties of a free electron gas are investigated using the grand-canonical ensemble framework. At high temperatures an extension of Darwin's, Felderhof and Raval's works is made taking into account spin effects at low temperature. A comprehensive description of the magnetic properties of a free electron gas is given. The system is regarded as finite, but the boundary condition psi=0 is not introduced. The limits of weak and strong confinement are also analysed [pt

  12. Surface dynamics using pulsed electron beams

    Science.gov (United States)

    Chan, Ally S. Y.; Jones, Robert G.

    2000-04-01

    Line of sight time of flight has been used to measure the translational energy of ethene formed by dissociative electron attachment of adsorbed dihalocarbons (XCH 2CH 2Y) on Cu(111) at 100 K. A pulsed electron beam was used to generate low energy secondary electrons at the surface, which were the active agents in initiating the decomposition, XCH 2CH 2Y(ads)+e -→XCH 2CH 2rad (ads)+Y(chem)+e -, XCH 2CH 2rad (ads)→C 2H 4(g)+X(chem). For 1,2-dichloroethane (DCE) adsorbed with a spacer layer of chemisorbed chlorine between it and the Cu(111)surface, the TOF data could be fitted using three Maxwell distributions with fast (960 K), slow (180 K) and diffusion ('20 K') components. For a single monolayer of DCE adsorbed directly on the clean Cu(111) surface the fast (1230 K) and slow (225 K) components increased in temperature, indicating that the copper surface was affecting the reaction. For 1-bromo-2-chloroethane the results were the same, consistent with both molecules dissociating via a common intermediate, ClC 2H 4rad (ads). For 1,2-dibromoethane the intermediate is different, BrC 2H 4rad , and decomposition of a monolayer of this molecule on clean Cu(111) exhibited fast (1850 K) and slow (270 K) components, both higher than the corresponding temperatures for DCE. The dynamics of these reactions and the origin of the two Maxwell distributions are discussed in terms of the energy available within the radical, and from the formation of the chemisorbed halogen when the radical dissociates.

  13. Electronic properties of magnetically doped nanotubes

    Indian Academy of Sciences (India)

    Unknown

    Electronic properties of magnetically doped nanotubes. KEIVAN ESFARJANI*, Z CHEN† and Y KAWAZOE†. Sharif Institute of Technology, and Institute for Physics and Mathematics, Tehran, Iran. †Institute for Materials Research, Tohoku University, Sendai, Japan. Abstract. Effect of doping of carbon nanotubes by magnetic ...

  14. Shrinking properties of electron irradiated polyethylene film

    International Nuclear Information System (INIS)

    Pino, Eddy Segura; Lima, Wanderley de; Silva, Leonardo G. de Andrade; Rzyski, Barbara Maria

    1997-01-01

    This paper describes the evaluation of shrinkable properties of a commercial polyethylene film irradiated with accelerated electrons. The shrinking ratio, elongation ratio and the shrinking effect value were used to compare the shrinkable performance of the film at different irradiation absorbed doses. The cross-linking density evolution was determined by gel fraction determination. (author)

  15. Electronic and optical properties of lead iodide

    DEFF Research Database (Denmark)

    Ahuja, R.; Arwin, H.; Ferreira da Silva, A.

    2002-01-01

    The electronic properties and the optical absorption of lead iodide (PbI2) have been investigated experimentally by means of optical absorption and spectroscopic ellipsometry, and theoretically by a full-potential linear muffin-tin-orbital method. PbI2 has been recognized as a very promising...

  16. Surface morphological, mechanical and thermal characterization of electron beam irradiated fibers

    International Nuclear Information System (INIS)

    Choi, Hae Young; Han, Seong Ok; Lee, Jung Soon

    2008-01-01

    The surface morphology of henequen irradiated by electron beam has been investigated by atomic force microscopy (AFM). Also, the extents to which electron beam irradiation affected the tensile and thermal properties of henequen fiber were investigated with Instron tensile tests and thermogravimetric analysis (TGA). The AFM studies showed that the pectin, waxy and primary layers (P) of henequen fiber, which have heterogeneous structures, were removed from the fiber surface by electron beam irradiation. The tensile strength and thermal stability of henequen fiber decreased with increasing dose of electron beam. At the irradiation of 10 kGy, the surface roughness increased because of the removal of the pectin, waxy and P layer, but the tensile strength of henequen irradiated with 10 kGy were maintained. It has been suggested that the use of a 10 kGy dose of electron beam to modify the henequen fiber surface can improve the surface properties and preserve the fibers' mechanical and thermal properties.

  17. Electron donating and acid-base properties of cerium oxide and its mixed oxides with alumina

    International Nuclear Information System (INIS)

    Sugunan, S.; Jalaja, J.M.

    1994-01-01

    The electron donating properties of cerium oxide activated at 300, 500 and 800 degC and of its mixed oxides with alumina were examined based on the adsorption of electron acceptors exhibiting different electron affinities. The surface acidity/basicity of the oxides was determined by titrimetry; the H 0,max values are given. The limit of electron transfer from the oxide surface lies within the region of 1.77 and 2.40 eV in terms of the electron affinity of the electron acceptor. Cerium oxide promotes the electron donor nature of alumina while leaving the limit of electron transfer unchanged. 2 tabs., 4 figs., 13 refs

  18. Electronic properties of graphene antidot lattices

    DEFF Research Database (Denmark)

    Fürst, Joachim Alexander; Pedersen, Jesper Goor; Flindt, C.

    2009-01-01

    Graphene antidot lattices constitute a novel class of nano-engineered graphene devices with controllable electronic and optical properties. An antidot lattice consists of a periodic array of holes that causes a band gap to open up around the Fermi level, turning graphene from a semimetal...... into a semiconductor. We calculate the electronic band structure of graphene antidot lattices using three numerical approaches with different levels of computational complexity, efficiency and accuracy. Fast finite-element solutions of the Dirac equation capture qualitative features of the band structure, while full...

  19. Photoelectron spectroscopy bulk and surface electronic structures

    CERN Document Server

    Suga, Shigemasa

    2014-01-01

    Photoelectron spectroscopy is now becoming more and more required to investigate electronic structures of various solid materials in the bulk, on surfaces as well as at buried interfaces. The energy resolution was much improved in the last decade down to 1 meV in the low photon energy region. Now this technique is available from a few eV up to 10 keV by use of lasers, electron cyclotron resonance lamps in addition to synchrotron radiation and X-ray tubes. High resolution angle resolved photoelectron spectroscopy (ARPES) is now widely applied to band mapping of materials. It attracts a wide attention from both fundamental science and material engineering. Studies of the dynamics of excited states are feasible by time of flight spectroscopy with fully utilizing the pulse structures of synchrotron radiation as well as lasers including the free electron lasers (FEL). Spin resolved studies also made dramatic progress by using higher efficiency spin detectors and two dimensional spin detectors. Polarization depend...

  20. Surface active monomers synthesis, properties, and application

    CERN Document Server

    Borzenkov, Mykola

    2014-01-01

    This brief includes information on the background?of and development of synthesis of various types of surface active monomers. The authors explain the importance of utilization of surface active monomers for creation of surface active polymers? and the various biomedical applications of such compounds . This brief introduces techniques for the synthesis of novel types of surface active monomers, their colloidal and polymerizable properties and application for needs of medicine and biology.

  1. Surface composition and surface properties of water hyacinth ...

    African Journals Online (AJOL)

    The surface composition and surface properties of water hyacinth (Eichhornia crassipes) root biomass were studied before and after extraction with dilute nitric acid and toluene/ethanol (2/1, v/v) followed by ethanol, using Fourier Transform Infra-red (FT-IR) spectroscopy, thermogravimetric analysis, x-ray diffraction, ...

  2. Polymeric Thin Films for Organic Electronics: Properties and Adaptive Structures

    Directory of Open Access Journals (Sweden)

    Bruno Pignataro

    2013-03-01

    Full Text Available This review deals with the correlation between morphology, structure and performance of organic electronic devices including thin film transistors and solar cells. In particular, we report on solution processed devices going into the role of the 3D supramolecular organization in determining their electronic properties. A selection of case studies from recent literature are reviewed, relying on solution methods for organic thin-film deposition which allow fine control of the supramolecular aggregation of polymers confined at surfaces in nanoscopic layers. A special focus is given to issues exploiting morphological structures stemming from the intrinsic polymeric dynamic adaptation under non-equilibrium conditions.

  3. Acoustic and electronic properties of one-dimensional quasicrystals

    International Nuclear Information System (INIS)

    Nori, F.; Rodriguez, J.P.

    1986-01-01

    We study the acoustic and electronic properties of one-dimensional quasicrystals. Both numerical (nonperturbative) and analytical (perturbative) results are shown. The phonon and electronic spectra exhibit a self-similar hierarchy of gaps and many localized states in the gaps. We study quasiperiodic structures with any number of layers and several types of boundary conditions. We discuss the connection between our phonon model and recent experiments on quasiperiodic GaAs-AlAs superlattices. We predict the existence of many gap states localized at the surfaces

  4. Electronic and transport properties of kinked graphene

    DEFF Research Database (Denmark)

    Rasmussen, Jesper Toft; Gunst, Tue; Bøggild, Peter

    2013-01-01

    for the adsorption of atomic hydrogen at linear bends in graphene. We find a significant barrier lowering (≈15%) for realistic radii of curvature (≈20 Å) and that adsorption along the linear bend leads to a stable linear kink. We compute the electronic transport properties of individual and multiple kink lines......Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalisation. Using first-principles calculations based on density functional theory (DFT), we investigate the reaction barrier reduction......, and demonstrate how these act as efficient barriers for electron transport. In particular, two parallel kink lines form a graphene pseudo-nanoribbon structure with a semimetallic/semiconducting electronic structure closely related to the corresponding isolated ribbons; the ribbon band gap translates...

  5. Low-energy electron irradiation induced top-surface nanocrystallization of amorphous carbon film

    Science.gov (United States)

    Chen, Cheng; Fan, Xue; Diao, Dongfeng

    2016-10-01

    We report a low-energy electron irradiation method to nanocrystallize the top-surface of amorphous carbon film in electron cyclotron resonance plasma system. The nanostructure evolution of the carbon film as a function of electron irradiation density and time was examined by transmission electron microscope (TEM) and Raman spectroscopy. The results showed that the electron irradiation gave rise to the formation of sp2 nanocrystallites in the film top-surface within 4 nm thickness. The formation of sp2 nanocrystallite was ascribed to the inelastic electron scattering in the top-surface of carbon film. The frictional property of low-energy electron irradiated film was measured by a pin-on-disk tribometer. The sp2 nanocrystallized top-surface induced a lower friction coefficient than that of the original pure amorphous film. This method enables a convenient nanocrystallization of amorphous surface.

  6. Electronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects

    KAUST Repository

    Li, Jingrui

    2015-07-29

    The electronic properties of dye-sensitized semiconductor surfaces consisting of pery- lene chromophores chemisorbed on zinc oxide via different spacer-anchor groups, have been studied at the density-functional-theory level. The energy distributions of the donor states and the rates of photoinduced electron transfer from dye to surface are predicted. We evaluate in particular the impact of saturated versus unsaturated aliphatic spacer groups inserted between the perylene chromophore and the semiconductor as well as the influence of surface defects on the electron-injection rates.

  7. Defined wetting properties of optical surfaces

    Science.gov (United States)

    Felde, Nadja; Coriand, Luisa; Schröder, Sven; Duparré, Angela; Tünnermann, Andreas

    2017-10-01

    Optical surfaces equipped with specific functional properties have attracted increasing importance over the last decades. In the light of cost reduction, hydrophobic self-cleaning behavior is aspired. On the other side, hydrophilic properties are interesting due to their anti-fog effect. It has become well known that such wetting states are significantly affected by the surface morphology. For optical surfaces, however, this fact poses a problem, as surface roughness can induce light scattering. The generation of optical surfaces with specific wetting properties, hence, requires a profound understanding of the relation between the wetting and the structural surface properties. Thus, our work concentrates on a reliable acquisition of roughness data over a wide spatial frequency range as well as on the comprehensive description of the wetting states, which is needed for the establishment of such correlations. We will present our advanced wetting analysis for nanorough optical surfaces, extended by a vibration-based procedure, which is mainly for understanding and tailoring the wetting behavior of various solid-liquid systems in research and industry. Utilizing the relationships between surface roughness and wetting, it will be demonstrated how different wetting states for hydrophobicity and hydrophilicity can be realized on optical surfaces with minimized scatter losses.

  8. Metrology and properties of engineering surfaces

    CERN Document Server

    Greenwood, J; Chetwynd, D

    2001-01-01

    Metrology and Properties of Engineering Surfaces provides in a single volume a comprehensive and authoritative treatment of the crucial topics involved in the metrology and properties of engineering surfaces. The subject matter is a central issue in manufacturing technology, since the quality and reliability of manufactured components depend greatly upon the selection and qualities of the appropriate materials as ascertained through measurement. The book can in broad terms be split into two parts; the first deals with the metrology of engineering surfaces and covers the important issues relating to the measurement and characterization of surfaces in both two and three dimensions. This covers topics such as filtering, power spectral densities, autocorrelation functions and the use of Fractals in topography. A significant proportion is dedicated to the calibration of scanning probe microscopes using the latest techniques. The remainder of the book deals with the properties of engineering surfaces and covers a w...

  9. Electron work function of stepped tungsten surfaces

    International Nuclear Information System (INIS)

    Krahl-Urban, B.

    1976-03-01

    The electron work function of tungsten (110) vicinal faces was measured with the aid of thermionic emission, and its dependence on the crystallographic orientation and the surface structure was investigated. The thermionic measurements were evaluated with the aid of the Richardson plot. The real temperature of the emitting tungsten faces was determined with an accuracy of +- 0.5% in the range between 2,200 and 2,800 K. The vicinal faces under investigation have been prepared with an orientation exactness of +- 15'. In the tungsten (110) vicinal faces under investigation, a strong dependence of the temperature coefficient d PHI/dT of the work function on the crystallographic orientation was found. A strong influence of the edge structure as well as of the step density on the temperature coefficient was observed. (orig./HPOE) [de

  10. Solvent/co-solvent effects on the electronic properties and adsorption mechanism of anticancer drug Thioguanine on Graphene oxide surface as a nanocarrier: Density functional theory investigation and a molecular dynamics

    Science.gov (United States)

    Hasanzade, Zohre; Raissi, Heidar

    2017-11-01

    In this work, the adsorption of Thioguanine (TG) anticancer drug on the surface of Graphene oxide (GO) nanosheet has investigated using density functional theory (DFT) and molecular dynamics simulation (MDs). Quantum mechanics calculations by two methods including M06-2X/6-31G**and ωB97X-D/6-31G** have been employed to calculate the details of energetic, geometric, and electronic properties of the TG molecule interacting with Graphene oxide nanosheet (GONS). DFT calculations confirmed that the strongest adsorption is observed when hydrogen bond interactions between TG molecule and the functional groups of Graphene oxide nanosheet are predominate. In all calculations, solvent effects have been considered in water using the PCM method. It is found that TG molecule can be adsorbed on Graphene oxide with negative solvation energy, indicating the TG adsorption on Graphene oxide surfaces is thermodynamically favored. Moreover, MD simulations are examined to understand the solvent/co-solvent effect (water, ethanol, nicotine) on the Thioguanine drug delivery through Graphene oxide. The results of RDF patterns and the van der Waals energy calculations show that interaction between TG drugs and the Graphene oxide surface is stronger in water solvent compared to the other co-solvent. The obtained MD results illustrate that when nicotine and ethanol exist in the system, the drug takes longer time to bind with GO nanosheet and the system becomes unstable. It can be concluded that Graphene oxide can be a promising candidate in water media for delivery the TG molecule.

  11. Substitutionally doped phosphorene: electronic properties and gas sensing.

    Science.gov (United States)

    Suvansinpan, Nawat; Hussain, Fayyaz; Zhang, Gang; Chiu, Cheng Hsin; Cai, Yongqing; Zhang, Yong-Wei

    2016-02-12

    Phosphorene, a new elemental two-dimensional material, has attracted increasing attention owing to its intriguing electronic properties. In particular, pristine phospohorene, due to its ultrahigh surface-volume ratio and high chemical activity, has been shown to be promising for gas sensing (Abbas et al 2015 ACS Nano 9 5618). To further enhance its sensing ability, we perform first-principles calculations based on density functional theory to study substitutionally doped phosphorene with 17 different atoms, focusing on structures, energetics, electronic properties and gas sensing. Our calculations reveal that anionic X (X = O, C and S) dopants have a large binding energy and highly dispersive electronic states, signifying the formation of covalent X-P bonds and thus strong structural stability. Alkali atom (Li and Na) doping is found to donate most of the electrons in the outer s-orbital by forming ionic bonds with P, and the band gap decreases by pushing down the conduction band, suggesting that the optical and electronic properties of the doped phosphorene can be tailored. For doping with VIIIB-group (Fe, Co and Ni) elements, a strong affinity is predicted and the binding energy and charge transfer are correlated strongly with their electronegativity. By examining NO molecule adsorption, we find that these metal doped phosphorenes (MDPs) in general exhibit a significantly enhanced chemical activity compared with pristine phosphorene. Our study suggests that substitutionally doped phosphorene shows many intriguing electronic and optic properties different from pristine phosphorene and MDPs are promising in chemical applications involving molecular adsorption and desorption processes, such as materials growth, catalysis, gas sensing and storage.

  12. Electronic and transport properties of kinked graphene

    Directory of Open Access Journals (Sweden)

    Jesper Toft Rasmussen

    2013-02-01

    Full Text Available Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalisation. Using first-principles calculations based on density functional theory (DFT, we investigate the reaction barrier reduction for the adsorption of atomic hydrogen at linear bends in graphene. We find a significant barrier lowering (≈15% for realistic radii of curvature (≈20 Å and that adsorption along the linear bend leads to a stable linear kink. We compute the electronic transport properties of individual and multiple kink lines, and demonstrate how these act as efficient barriers for electron transport. In particular, two parallel kink lines form a graphene pseudo-nanoribbon structure with a semimetallic/semiconducting electronic structure closely related to the corresponding isolated ribbons; the ribbon band gap translates into a transport gap for electronic transport across the kink lines. We finally consider pseudo-ribbon-based heterostructures and propose that such structures present a novel approach for band gap engineering in nanostructured graphene.

  13. Electronic properties of graphene antidot lattices

    International Nuclear Information System (INIS)

    Fuerst, J A; Brandbyge, M; Jauho, A-P; Pedersen, J G; Mortensen, N A; Flindt, C; Pedersen, T G

    2009-01-01

    Graphene antidot lattices constitute a novel class of nano-engineered graphene devices with controllable electronic and optical properties. An antidot lattice consists of a periodic array of holes that causes a band gap to open up around the Fermi level, turning graphene from a semimetal into a semiconductor. We calculate the electronic band structure of graphene antidot lattices using three numerical approaches with different levels of computational complexity, efficiency and accuracy. Fast finite-element solutions of the Dirac equation capture qualitative features of the band structure, while full tight-binding calculations and density functional theory (DFT) are necessary for more reliable predictions of the band structure. We compare the three computational approaches and investigate the role of hydrogen passivation within our DFT scheme.

  14. Electronic transport properties of (fluorinated) metal phthalocyanine

    KAUST Repository

    Fadlallah, M M

    2015-12-21

    The magnetic and transport properties of the metal phthalocyanine (MPc) and F16MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S–Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F16MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.

  15. An AES Study of the Room Temperature Surface Conditioning of Technological Metal Surfaces by Electron Irradiation

    CERN Document Server

    Scheuerlein, C; Taborelli, M; Brown, A; Baker, M A

    2002-01-01

    The modifications to technological copper and niobium surfaces induced by 2.5 keV electron irradiation have been investigated in the context of the conditioning process occurring in particle accelerator ultra high vacuum systems. Changes in the elemental surface composition have been found using Scanning Auger Microscopy (SAM) by monitoring the carbon, oxygen and metal Auger peak intensities as a function of electron irradiation in the dose range 10-6 to 10-2 C mm-2. The surface analysis results are compared with electron dose dependent secondary electron and electron stimulated desorption yield measurements. Initially the electron irradiation causes a surface cleaning through electron stimulated desorption, in particular of hydrogen. During this period both the electron stimulated desorption and secondary electron yield decrease as a function of electron dose. When the electron dose exceeds 10-4 C mm-2 electron stimulated desorption yields are reduced by several orders of magnitude and the electron beam indu...

  16. Electronic and transport properties of BCN alloy nanoribbons

    Science.gov (United States)

    Darvishi Gilan, Mahdi; Chegel, Raad

    2018-03-01

    The dependence of the carbon (C) concentration on the electronic and transport properties of boron carbonitride (BCN) alloy nanoribbons have been investigated using surface Green's functions technique and random Hamiltonian model by considering random hopping parameters including first and second nearest neighbors. Our calculations indicate that substituting boron (nitrogen) sites with carbon atoms induces a new band close to conduction (valence) band and carbon atoms behave like a donor (acceptor) dopants. Also, while both nitrogen and boron sites are substituted randomly by carbon atoms, new bands are induced close to both valence and conduction bands. The band gap decreases with C substituting and the number of charge carriers increases in low bias voltage. Far from Fermi level in the higher range of energy, transmission coefficient and current of the system are reduced by increasing the C concentration. Based on our results, tuning the electronic and transport properties of BCN alloy nanoribbons by random carbon dopants could be applicable to design nanoelectronics devices.

  17. Structural and electronic properties of thallium compounds

    Science.gov (United States)

    Paliwal, Neetu; Srivastava, Vipul

    2016-05-01

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a0), bulk modulus (B0), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  18. Structural and electronic properties of thallium compounds

    Energy Technology Data Exchange (ETDEWEB)

    Paliwal, Neetu, E-mail: neetumanish@gmail.com [Department of Physics, AISECT University Bhopal, 464993 (India); Srivastava, Vipul [Department of Engineering Physics, NRI Institute of Research & Technology, Raisen Road, Bhopal, 462021 (India)

    2016-05-06

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  19. Impact of electron beam irradiation on fish gelatin film properties.

    Science.gov (United States)

    Benbettaïeb, Nasreddine; Karbowiak, Thomas; Brachais, Claire-Hélène; Debeaufort, Frédéric

    2016-03-15

    The objective of this work was to display the effect of electron beam accelerator doses on properties of plasticized fish gelatin film. Electron spin resonance indicates free radical formation during irradiation, which might induce intermolecular cross-linking. Tensile strength for gelatin film significantly increases after irradiation (improved by 30% for 60 kGy). The vapour permeability is weakly affected by irradiation. Surface tension and its polar component increase significantly and are in accordance with the increase of wettability. So, irradiation may change the orientation of polar groups of gelatin at the film surface and crosslink the hydrophobic amino acids. No modification of the crystallinity of the film is observed. These findings suggest that if structure changes, it only occurs in the amorphous phase of the gelatin matrix. It is also observed that irradiation enhances the thermal stability of the gelatin film, by increasing the glass transition temperature and the degradation temperature. Copyright © 2015 Elsevier Ltd. All rights reserved.

  20. Determination of Surface Properties of Liquid Transition Metals

    International Nuclear Information System (INIS)

    Korkmaz, S. D.

    2008-01-01

    Certain surface properties of liquid simple metals are reported. Using the expression derived by Gosh and coworkers we investigated the surface entropy of liquid transition metals namely Fe, Co and Ni. We have also computed surface tensions of the metals concerned. The pair distribution functions are calculated from the solution of Ornstein-Zernike integral equation with Rogers-Young closure using the individual version of the electron-ion potential proposed by Fioalhais and coworkers which was originally developed for solid state. The predicted values of surface tension and surface entropy are in very good agreement with available experimental data. The present study results show that the expression derived by Gosh and coworkers is very useful for the surface entropy by using Fioalhais pseudopotential and Rogers-Young closure

  1. Theoretical model of fast electron emission from surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Reinhold, C.; Burgdoerfer, J. [Univ. of Tennessee, Knoxville, TN (United States)]|[Oak Ridge National Laboratory, TN (United States)

    1993-05-01

    Electron emission in glancing-angle ion-surface collisions has become a focus of ion-surface interactions. Electron spectra can provide detailed information on the above surface neutralization dynamics of multiply charged ions, the electronic structure of the surface (surface density of states), and the long-ranged image interactions near the surface. Recent experiments have found that the convoy peak, well known from ion-atom and ion-solid collisions, is dramatically altered. The peak is broadened and shifted in energy which has been attributed to dynamical image interactions. We present a microscopic model for the emission of fast electrons in glancing-angle surface collisions. A classical trajectory Monte Carlo approach is utilized to calculate the evolution of electrons in the presence of their self image, the projectile Coulomb field and the image potential induced by the projectile. The excitation of collective surface modes is also incorporated.

  2. Electronic transport at semiconductor surfaces - from point-contact transistor to micro-four-point probes

    DEFF Research Database (Denmark)

    Hasegawa, S.; Grey, Francois

    2002-01-01

    show that this type of conduction is measurable using new types of experimental probes, such as the multi-tip scanning tunnelling microscope and the micro-four-point probe. The resulting electronic transport properties are intriguing, and suggest that semiconductor surfaces should be considered......The electrical properties of semiconductor surfaces have played a decisive role in one of the most important discoveries of the last century, transistors. In the 1940s, the concept of surface states-new electron energy levels characteristic of the surface atoms-was instrumental in the fabrication...... of the first point-contact transistors, and led to the successful fabrication of field-effect transistors. However, to this day, one property of semiconductor surface states remains poorly understood, both theoretically and experimentally. That is the conduction of electrons or holes directly through...

  3. Diffuse Surface Scattering in the Plasmonic Resonances of Ultralow Electron Density Nanospheres.

    Science.gov (United States)

    Monreal, R Carmina; Antosiewicz, Tomasz J; Apell, S Peter

    2015-05-21

    Localized surface plasmon resonances (LSPRs) have recently been identified in extremely diluted electron systems obtained by doping semiconductor quantum dots. Here, we investigate the role that different surface effects, namely, electronic spill-out and diffuse surface scattering, play in the optical properties of these ultralow electron density nanosystems. Diffuse scattering originates from imperfections or roughness at a microscopic scale on the surface. Using an electromagnetic theory that describes this mechanism in conjunction with a dielectric function including the quantum size effect, we find that the LSPRs show an oscillatory behavior in both position and width for large particles and a strong blue shift in energy and an increased width for smaller radii, consistent with recent experimental results for photodoped ZnO nanocrystals. We thus show that the commonly ignored process of diffuse surface scattering is a more important mechanism affecting the plasmonic properties of ultralow electron density nanoparticles than the spill-out effect.

  4. Excimer laser surface modification: Process and properties

    Energy Technology Data Exchange (ETDEWEB)

    Jervis, T.R.; Nastasi, M. [Los Alamos National Lab., NM (United States); Hirvonen, J.P. [Technical Research Institute, Espoo (Finland). Metallurgy Lab.

    1992-12-01

    Surface modification can improve materials for structural, tribological, and corrosion applications. Excimer laser light has been shown to provide a rapid means of modifying surfaces through heat treating, surface zone refining, and mixing. Laser pulses at modest power levels can easily melt the surfaces of many materials. Mixing within the molten layer or with the gas ambient may occur, if thermodynamically allowed, followed by rapid solidification. The high temperatures allow the system to overcome kinetic barriers found in some ion mixing experiments. Alternatively, surface zone refinement may result from repeated melting-solidification cycles. Ultraviolet laser light couples energy efficiently to the surface of metallic and ceramic materials. The nature of the modification that follows depends on the properties of the surface and substrate materials. Alloying from both gas and predeposited layer sources has been observed in metals, semiconductors, and ceramics as has surface enrichment of Cr by zone refinement of stainless steel. Rapid solidification after melting often results in the formation of nonequilibrium phases, including amorphous materials. Improved surface properties, including tribology and corrosion resistance, are observed in these materials.

  5. Homogenization mechanism of the residual surface potential of insulating specimens under electron beam irradiation

    International Nuclear Information System (INIS)

    Li Jingjing; Zhang Haibo; Feng Renjian

    2007-01-01

    A homogenized surface potential is desirable for the observation of a pre-irradiated insulating specimen using a scanning electron microscope because the residual surface potential may affect the imaging properties of the specimen. To homogenize the residual surface potential, the specimen should be subjected to the irradiation of an electron beam with the total electron yield greater than one. The expression of the equilibrium potential is derived based on the charge balance condition in the equilibrium state and the potential value is found to increase mainly with the secondary electron (SE) yield and the most probable emission energy of SEs. Further numerical calculations of SE trajectories show that affected by different surface potentials, SEs leave or return to the specimen surface to change the net charge flux into the specimen. This thereby increases the surface potential below the equilibrium potential and decreases that above the equilibrium potential, homogenizing the surface potential

  6. Surface flashover performance of epoxy resin microcomposites improved by electron beam irradiation

    International Nuclear Information System (INIS)

    Huang, Yin; Min, Daomin; Li, Shengtao; Li, Zhen; Xie, Dongri; Wang, Xuan; Lin, Shengjun

    2017-01-01

    Highlights: • Epoxy resin microcomposites were irradiated by electron beam with energies of 10 and 20 keV. • Surface flashover voltage increase with the increase of electron beam energy. • Both the untreated and irradiated samples have two trap centers, which are labeled as shallow and deep traps. • Deposition energy in epoxy resin microcomposites increases with electron beam energy, and surface trap properties are determined by deposition energy. • The influence of surface conductivity and trap distribution on flashover voltage is discussed. - Abstract: The influencing mechanism of electron beam irradiation on surface flashover of epoxy resin/Al 2 O 3 microcomposite was investigated. Epoxy resin/Al 2 O 3 microcomposite samples with a diameter of 50 mm and a thickness of 1 mm were prepared. The samples were irradiated by electron beam with energies of 10 and 20 keV and a beam current of 5 μA for 5 min. Surface potential decay, surface conduction, and surface flashover properties of untreated and irradiated samples were measured. Both the decay rate of surface potential and surface conductivity decrease with an increase in the energy of electron beam. Meanwhile, surface flashover voltage increase. It was found that both the untreated and irradiated samples have two trap centers, which are labeled as shallow and deep traps. The increase in the energy and density of deep surface traps enhance the ability to capture primary emitted electrons. In addition, the decrease in surface conductivity blocks electron emission at the cathode triple junction. Therefore, electron avalanche at the interface between gas and an insulating material would be suppressed, eventually improving surface flashover voltage of epoxy resin microcomposites.

  7. Surface flashover performance of epoxy resin microcomposites improved by electron beam irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Yin; Min, Daomin [State Key Laboratory of Electrical Insulation and Power Equipment, Xi' an Jiaotong University, Xi' an 710049 (China); Li, Shengtao, E-mail: stli@mail.xjtu.edu.cn [State Key Laboratory of Electrical Insulation and Power Equipment, Xi' an Jiaotong University, Xi' an 710049 (China); Li, Zhen; Xie, Dongri [State Key Laboratory of Electrical Insulation and Power Equipment, Xi' an Jiaotong University, Xi' an 710049 (China); Wang, Xuan [Key Laboratory of Engineering Dielectric and its Application, Ministry of Education, Harbin University of Science and Technology, Harbin 150040 (China); Lin, Shengjun [State Key Laboratory of Electrical Insulation and Power Equipment, Xi' an Jiaotong University, Xi' an 710049 (China); Pinggao Group Company Ltd., State Grid High Voltage Switchgear Insulation Materials Laboratory, Pingdingshan 467001 (China)

    2017-06-01

    Highlights: • Epoxy resin microcomposites were irradiated by electron beam with energies of 10 and 20 keV. • Surface flashover voltage increase with the increase of electron beam energy. • Both the untreated and irradiated samples have two trap centers, which are labeled as shallow and deep traps. • Deposition energy in epoxy resin microcomposites increases with electron beam energy, and surface trap properties are determined by deposition energy. • The influence of surface conductivity and trap distribution on flashover voltage is discussed. - Abstract: The influencing mechanism of electron beam irradiation on surface flashover of epoxy resin/Al{sub 2}O{sub 3} microcomposite was investigated. Epoxy resin/Al{sub 2}O{sub 3} microcomposite samples with a diameter of 50 mm and a thickness of 1 mm were prepared. The samples were irradiated by electron beam with energies of 10 and 20 keV and a beam current of 5 μA for 5 min. Surface potential decay, surface conduction, and surface flashover properties of untreated and irradiated samples were measured. Both the decay rate of surface potential and surface conductivity decrease with an increase in the energy of electron beam. Meanwhile, surface flashover voltage increase. It was found that both the untreated and irradiated samples have two trap centers, which are labeled as shallow and deep traps. The increase in the energy and density of deep surface traps enhance the ability to capture primary emitted electrons. In addition, the decrease in surface conductivity blocks electron emission at the cathode triple junction. Therefore, electron avalanche at the interface between gas and an insulating material would be suppressed, eventually improving surface flashover voltage of epoxy resin microcomposites.

  8. Simulation of secondary electron emission from rough surfaces

    International Nuclear Information System (INIS)

    Kawata, J.; Ohya, K.; Nishimura, K.

    1995-01-01

    The effect of surface roughness on the secondary electron emission from a beryllium surface under low-energy (≤1 keV) electron bombardment is investigated using a Monte Carlo simulation combined with the model of bowl-structured surface. With increasing aspect ratio H/W of the bowl structure, the secondary electron yield becomes greater than that for a flat surface, whereas for large H/W the yield is smaller; where H and W are the depth and width of the bowl structure, respectively. The former is due to emission of electrons, which cannot escape from the flat surface, from an inclined plane; it increases the low-energy component in the energy distribution. The latter is due to re-entrance of once-emitted electrons into the next part of the topographic surface; it decreases the number of electrons emitted with oblique angles. ((orig.))

  9. Electron Conditioning of Technical Aluminium Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Le Pimpec, F

    2004-09-02

    The effect of electron conditioning on commercially aluminium alloys 1100 and 6063 were investigated. Contrary to the assumption that electron conditioning, if performed long enough, can reduce and stabilize the SEY to low values (= 1.3, value of many pure elements [1]), the SEY of aluminium did not go lower than 1.8. In fact, it reincreases with continued electron exposure dose.

  10. Surface excitations in electron backscattering from silicon surfaces

    Czech Academy of Sciences Publication Activity Database

    Zemek, Josef; Jiříček, Petr; Lesiak, B.; Jablonski, A.

    2004-01-01

    Roč. 562, - (2004), s. 92-100 ISSN 0039-6028 R&D Projects: GA ČR GA202/02/0237 Institutional research plan: CEZ:AV0Z1010914 Keywords : electron-solid interactions * electron-solid scattering and transmission-elastic * electron-solid scattering and transmission-inelastic * Monte Carlo simulation * electron bombardment * silicon Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.168, year: 2004

  11. Electronic properties of lithium titanate ceramic

    International Nuclear Information System (INIS)

    Padilla-Campos, Luis; Buljan, Antonio

    2001-01-01

    Research on tritium breeder material is fundamental to the development of deuterium-tritium type fusion reactors for producing clean, non contaminating, electrical energy, since only energy and helium, a harmless gas, are produced from the fusion reaction. Lithium titanate ceramic is one of the possible candidates for the tritium breeder material. This last material is thought to form part of the first wall of the nucleus of the reactor which will provide the necessary tritium for the fusion and will also serve as a shield. Lithium titanate has advantageous characteristics compared to other materials. Some of these are low activation under the irradiation of neutrons, good thermal stability, high density of lithium atoms and relatively fast tritium release at low temperatures. However, there are still several physical and chemical properties with respect to the tritium release mechanism and mechanical properties that have not been studied at all. This work presents a theoretical study of the electronic properties of lithium titanate ceramic and the corresponding tritiated material. Band calculations using the Extended H kel Tight-Binding approach were carried out. Results show that after substituting lithium for tritium atoms, the electronic states for the latter appear in the middle of prohibited band gap which it is an indication that the tritiated material should behave as a semiconductor, contrary to Li 2 TiO 3 which is a dielectric isolator. A study was also carried out to determine the energetically most favorable sites for the substitution of lithium for tritium atoms. Additionally, we analyzed possible pathways for the diffusion of a tritium atom within the crystalline structure of the Li 2 TiO 3

  12. Electronic and optical properties of iron pyrite

    Energy Technology Data Exchange (ETDEWEB)

    Vadkhiya, L. [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur-313 001, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur-313 001, Rajasthan (India)

    2011-02-10

    Research highlights: > First ever theoretical and experimental Compton profiles along with anisotropies in momentum densities. > Computation of electronic properties using LCAO (for the first time) and FP-LAPW (with the latest gradient functionals). > Optical properties (imaginary part of optical dielectric constants and absorption coefficients) and utility of FeS{sub 2} in solar cells. - Abstract: We have computed for the first time the energy bands, density of states and Compton profiles of FeS{sub 2} using linear combination of atomic orbital approach. To interpret the theoretical Compton profiles, we have measured the first ever experimental Compton profiles along [1 1 0] and [1 0 0] directions using 100 mCi {sup 241}Am Compton spectrometer. The absolute profiles and the anisotropies in momentum densities are well explained by the hybridisation of Hartree-Fock scheme and density functional theory. In addition, to explore the utility of FeS{sub 2} in photovoltaics, we have also discussed the optical properties using full potential linearised augmented plane wave method.

  13. Electron emission during multicharged ion-metal surface interactions

    International Nuclear Information System (INIS)

    Zeijlmans van Emmichoven, P.A.; Havener, C.C.; Hughes, I.G.; Overbury, S.H.; Robinson, M.T.; Zehner, D.M.; Meyer, F.W.

    1992-01-01

    The electron emission during multicharged ion-metal surface interactions will be discussed. The interactions lead to the emission of a significant number of electrons. Most of these electrons have energies below 30 eV. For incident ions with innershell vacancies the emission of Auger electrons that fill these vacancies has been found to occur mainly below the surface. We will present recently measured electron energy distributions which will be used to discuss the mechanisms that lead to the emission of Auger and of low-energy electrons

  14. Surface and volume photoemission of hot electrons from plasmonic nanoantennas

    DEFF Research Database (Denmark)

    Uskov, Alexander V.; Protsenko, Igor E.; Ikhsanov, Renat S.

    2014-01-01

    We theoretically compare surface- and volume-based photoelectron emission from spherical nanoparticles, obtaining analytical expressions for the emission rate in both mechanisms. We show that the surface mechanism prevails, being unaffected by detrimental hot electron collisions....

  15. Surface Properties of TNOs: Preliminary Statistical Analysis

    Science.gov (United States)

    Antonieta Barucci, Maria; Fornasier, S.; Alvarez-Cantal, A.; de Bergh, C.; Merlin, F.; DeMeo, F.; Dumas, C.

    2009-09-01

    An overview of the surface properties based on the last results obtained during the Large Program performed at ESO-VLT (2007-2008) will be presented. Simultaneous high quality visible and near-infrared spectroscopy and photometry have been carried out on 40 objects with various dynamical properties, using FORS1 (V), ISAAC (J) and SINFONI (H+K bands) mounted respectively at UT2, UT1 and UT4 VLT-ESO telescopes (Cerro Paranal, Chile). For spectroscopy we computed the spectral slope for each object and searched for possible rotational inhomogeneities. A few objects show features in their visible spectra such as Eris, whose spectral bands are displaced with respect to pure methane-ice. We identify new faint absorption features on 10199 Chariklo and 42355 Typhon, possibly due to the presence of aqueous altered materials. The H+K band spectroscopy was performed with the new instrument SINFONI which is a 3D integral field spectrometer. While some objects show no diagnostic spectral bands, others reveal surface deposits of ices of H2O, CH3OH, CH4, and N2. To investigate the surface properties of these bodies, a radiative transfer model has been applied to interpret the entire 0.4-2.4 micron spectral region. The diversity of the spectra suggests that these objects represent a substantial range of bulk compositions. These different surface compositions can be diagnostic of original compositional diversity, interior source and/or different evolution with different physical processes affecting the surfaces. A statistical analysis is in progress to investigate the correlation of the TNOs’ surface properties with size and dynamical properties.

  16. Enhancement of surface properties for coal beneficiation

    Energy Technology Data Exchange (ETDEWEB)

    Chander, S.; Aplan, F.F.

    1992-01-30

    This report will focus on means of pyrite removal from coal using surface-based coal cleaning technologies. The major subjects being addressed in this study are the natural and modulated surface properties of coal and pyrite and how they may best be utilized to facilitate their separation using advanced surface-based coal cleaning technology. Emphasis is based on modified flotation and oil agglomerative processes and the basic principles involved. The four areas being addressed are: (1) Collectorless flotation of pyrite; (2) Modulation of pyrite and coal hydrophobicity; (3) Emulsion processes and principles; (4) Evaluation of coal hydrophobicity.

  17. Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method

    Directory of Open Access Journals (Sweden)

    E Ghasemikhah

    2012-03-01

    Full Text Available This study investigated the electronic properties of antiferromagnetic UBi2 metal by using ab initio calculations based on the density functional theory (DFT, employing the augmented plane waves plus local orbital method. We used the exact exchange for correlated electrons (EECE method to calculate the exchange-correlation energy under a variety of hybrid functionals. Electric field gradients (EFGs at the uranium site in UBi2 compound were calculated and compared with the experiment. The EFGs were predicted experimentally at the U site to be very small in this compound. The EFG calculated by the EECE functional are in agreement with the experiment. The densities of states (DOSs show that 5f U orbital is hybrided with the other orbitals. The plotted Fermi surfaces show that there are two kinds of charges on Fermi surface of this compound.

  18. Electron stimulated desorption of gases at technological surfaces of aluminium

    International Nuclear Information System (INIS)

    Ding, M.Q.; Williams, E.M.

    1989-01-01

    The release of gas by electron bombardment at aluminium alloy surfaces in vacuum -9 torr has been investigated for a range of treatments including bakeout and glow discharge cleaning. Particular attention has been given to the role of continuous electron bombardment, with current densities and electron energies of up to 1.5 mA cm -2 and 2.0 keV, respectively, over the 10 cm 2 of surface area under irradiation. The observations of desorption efficiency, defined as the number of desorbed molecules per incident electron, conform to a model involving a dynamic balance between adsorption and desorption, with contributions to adsorption from both surface and sub-surface gas. Continuous electron bombardment promotes a surface with low desorption efficiency, -5 mol/electron, however, the conditioning cycle is accelerated significantly by glow discharge treatment. There is evidence of some short-term memory when the samples are exposed to air. (author)

  19. Local Electronic And Dielectric Properties at Nanosized Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Bonnell, Dawn A. [Univ. of Pennsylvania, Philadelphia, PA (United States)

    2015-02-23

    Final Report to the Department of Energy for period 6/1/2000 to 11/30/2014 for Grant # DE-FG02-00ER45813-A000 to the University of Pennsylvania Local Electronic And Dielectric Properties at Nanosized Interfaces PI: Dawn Bonnell The behavior of grain boundaries and interfaces has been a focus of fundamental research for decades because variations of structure and composition at interfaces dictate mechanical, electrical, optical and dielectric properties in solids. Similarly, the consequence of atomic and electronic structures of surfaces to chemical and physical interactions are critical due to their implications to catalysis and device fabrication. Increasing fundamental understanding of surfaces and interfaces has materially advanced technologies that directly bear on energy considerations. Currently, exciting developments in materials processing are enabling creative new electrical, optical and chemical device configurations. Controlled synthesis of nanoparticles, semiconducting nanowires and nanorods, optical quantum dots, etc. along with a range of strategies for assembling and patterning nanostructures portend the viability of new devices that have the potential to significantly impact the energy landscape. As devices become smaller the impact of interfaces and surfaces grows geometrically. As with other nanoscale phenomena, small interfaces do not exhibit the same properties as do large interfaces. The size dependence of interface properties had not been explored and understanding at the most fundamental level is necessary to the advancement of nanostructured devices. An equally important factor in the behavior of interfaces in devices is the ability to examine the interfaces under realistic conditions. For example, interfaces and boundaries dictate the behavior of oxide fuel cells which operate at extremely high temperatures in dynamic high pressure chemical environments. These conditions preclude the characterization of local properties during fuel cell

  20. Structure, electronic properties and electron energy loss spectra of transition metal nitride films

    Energy Technology Data Exchange (ETDEWEB)

    Koutsokeras, L.E.; Matenoglou, G.M.; Patsalas, P., E-mail: ppats@cc.uoi.gr

    2013-01-01

    We present a thorough and critical study of the electronic properties of the mononitrides of the group IV–V–VI metals (TiN, ZrN, HfN, NbN, TaN, MoN, and WN) grown by Pulsed Laser Deposition (PLD). The microstructure and density of the films have been studied by X-Ray Diffraction (XRD) and Reflectivity (XRR), while their optical properties were investigated by spectral reflectivity at vertical incidence and in-situ reflection electron energy loss spectroscopy (R-EELS). We report the R-EELS spectra for all the binary TMN and we identify their features (metal-d plasmon and N-p + metal-d loss) based on previous ab-initio band structure calculations. The spectral positions of p + d loss peak are rationally grouped according to the electron configuration (i.e. of the respective quantum numbers) of the constituent metal. The assigned and reported R-EELS spectra can be used as a reference database for the colloquial in-situ surface analysis performed in most laboratories. - Highlights: ► Identification of the effect of ionization potential to the structure of PLD nitride films. ► Report of low energy electron loss spectra of NbN, MoN, HfN, TaN, WN. ► Correlation of the Np+Med loss peak with the metal’s valence electron configuration.

  1. Electronic processes in organic electronics bridging nanostructure, electronic states and device properties

    CERN Document Server

    Kudo, Kazuhiro; Nakayama, Takashi; Ueno, Nobuo

    2015-01-01

    The book covers a variety of studies of organic semiconductors, from fundamental electronic states to device applications, including theoretical studies. Furthermore, innovative experimental techniques, e.g., ultrahigh sensitivity photoelectron spectroscopy, photoelectron yield spectroscopy, spin-resolved scanning tunneling microscopy (STM), and a material processing method with optical-vortex and polarization-vortex lasers, are introduced. As this book is intended to serve as a textbook for a graduate level course or as reference material for researchers in organic electronics and nanoscience from electronic states, fundamental science that is necessary to understand the research is described. It does not duplicate the books already written on organic electronics, but focuses mainly on electronic properties that arise from the nature of organic semiconductors (molecular solids). The new experimental methods introduced in this book are applicable to various materials (e.g., metals, inorganic and organic mater...

  2. Microstructure evolution during surface alloying of ductile iron and austempered ductile iron by electron beam melting

    Energy Technology Data Exchange (ETDEWEB)

    Gulzar, A. [Materials Division, Pakistan Institute of Nuclear Science and Technology, Nilore, Islamabad (Pakistan); Akhter, J.I. [Physics Division, Pakistan Institute of Nuclear Science and Technology, Nilore, Islamabad (Pakistan); Ahmad, M., E-mail: maqomer@yahoo.com [Physics Division, Pakistan Institute of Nuclear Science and Technology, Nilore, Islamabad (Pakistan); Ali, G. [Physics Division, Pakistan Institute of Nuclear Science and Technology, Nilore, Islamabad (Pakistan); Mahmood, M. [Department of Chemical and Materials Engineering, Pakistan Institute of Engineering and Applied Sciences, Islamabad (Pakistan); Ajmal, M. [Department of Metallurgical and Materials Engineering, University of Engineering and Technology, Lahore (Pakistan)

    2009-07-30

    Alloying and microstructural modification of surfaces by electron beam has become popular to tailor the surface properties of materials. Surface modification of as-received ductile iron, Ni-plated ductile iron and Ni-plated austempered ductile iron was carried out by electron beam melting to improve the surface properties. Martensitic structure evolved in the heat affected zone and ledeburite structure was produced in the molten zone of the ductile iron. Microhardness of the melted specimens enhanced considerably as compared to the as-received samples. However the microhardness of melted Ni-plated samples is lower than that of the unplated specimens. X-ray diffraction clearly revealed the formation of an austenite and Fe{sub 3}C phases in the electron beam molten zone. The broadening of peaks suggests refinement of the microstructure as well as internal stresses generated during electron beam melting.

  3. Producing the surface structures with required properties with the help of concentrated fluxes of particles

    International Nuclear Information System (INIS)

    Li, I.P.; Rukhlyada, N.Ya.

    2005-01-01

    Pulsed plasma treatment has been proposed for modification of the surface layers of metal-matrix-porous cathodes and parts of electronic-vacuum devices. Surface plasma treatment leads to improvement of thermal emission properties of effective cathodes: work function decreases, secondary electron emission coefficient increases, and surface emission uniformity improves. With the help of pulse plasma, surface smoothing as well as formation of composite coatings can be done [ru

  4. Manganese phospate physical chemistry and surface properties

    International Nuclear Information System (INIS)

    Najera R, N.; Romero G, E. T.

    2008-01-01

    This paper presents the methodology for the manganese phosphate (III) synthesis (MnP0 4 H 2 0) from manganese chloride. The physicochemical characterization was carried out by: X-ray diffraction, scanning electron microscopy, infrared analysis and thermal gravimetric analysis. The surface characterization is obtained through the determination of surface area, point of zero charge and kinetics of moisture. As a phosphate compound of a metal with low oxidation state is a promising compound for removal pollutants from water and soil, can be used for the potential construction of containment barriers for radioactive wastes. (Author)

  5. Synthesis and characterization of Ni0.4Co2.6O4 spinel mixed oxides powder: study of its surface properties by voltammetry, x-ray, ftir, UV-VIS-NIR spectroscopy and scanning electron microscopy

    Directory of Open Access Journals (Sweden)

    Makhtar Guene

    2005-12-01

    Full Text Available Electrochemical studies were carried out on Ni0.4Co2.6O4 powders prepared by sol-gel via propionic acid method using cyclic and steady state voltammetries. The oxide surface was characterized by scanning electron microscopy (SEM, X-ray diffraction, UV-vis-NIR and FTIR spectroscopies. The results showed that the formation of homogeneous oxide with a single spinel phase occurred at 350°C. The surface redox couple NiOOH/Ni(OH2 is confined on the surface material l.

  6. Model of coordination melting of crystals and anisotropy of physical and chemical properties of the surface

    Science.gov (United States)

    Bokarev, Valery P.; Krasnikov, Gennady Ya

    2018-02-01

    Based on the evaluation of the properties of crystals, such as surface energy and its anisotropy, the surface melting temperature, the anisotropy of the work function of the electron, and the anisotropy of adsorption, were shown the advantages of the model of coordination melting (MCM) in calculating the surface properties of crystals. The model of coordination melting makes it possible to calculate with an acceptable accuracy the specific surface energy of the crystals, the anisotropy of the surface energy, the habit of the natural crystals, the temperature of surface melting of the crystal, the anisotropy of the electron work function and the anisotropy of the adhesive properties of single-crystal surfaces. The advantage of our model is the simplicity of evaluating the surface properties of the crystal based on the data given in the reference literature. In this case, there is no need for a complex mathematical tool, which is used in calculations using quantum chemistry or modeling by molecular dynamics.

  7. Surface influence on convoy electron emission at low energies

    International Nuclear Information System (INIS)

    Sanchez, E.A.

    1988-01-01

    It is studied the dependence of the production of convoy electrons induced by H + - 60 KeV with surface conditions of Al targets by in situ deposition of Na and O. The conclusion is that convoy electron production increases with the work function of the surface. (A.C.A.S.) [pt

  8. Surface active properties of lipid nanocapsules.

    Directory of Open Access Journals (Sweden)

    Celia R A Mouzouvi

    Full Text Available Lipid nanocapsules (LNCs are biomimetic nanocarriers used for the encapsulation of a broad variety of active ingredients. Similar to surface active compounds, LNCs contain both hydrophilic and hydrophobic parts in their structure. Moreover, the components of LNCs, macrogol 15 hydroxystearate (MHS and lecithin, are known for their surface active properties. Therefore, the aim of this paper was to investigate the capability of the LNCs to decrease surface tension using two techniques: drop tensiometry and the Wilhelmy plate method. LNCs with diameters ranging from 30 to 100 nm were successfully obtained using a phase inversion technique. The LNCs' properties, such as size and zeta potential, depend on the composition. LNCs exhibit a lower limiting surface tension compared to MHS (34.8-35.0 mN/m and 37.7-38.8 mN/m, respectively, as confirmed by both drop tensiometry and the Wilhelmy plate method. LNCs have exhibited a saturated interfacial concentration (SIC that was 10-fold higher than the critical micellar concentration (CMC of MHS or the SIC of binary and ternary mixtures of LNC ingredients. The SIC of the LNC formulations depended on the mass mixing ratio of the MHS/triglycerides but not on the presence of lecithin. The CMC/SIC values measured by the Wilhelmy plate method were higher than those obtained using drop tensiometry because of the longer duration of the tensiometry measurement. In conclusion, the surfactant-like properties of the LNCs offer new possibilities for medical and pharmaceutical applications.

  9. Effect of nanocoating with rhamnogalacturonan-I on surface properties and osteoblasts response

    DEFF Research Database (Denmark)

    Gurzawska, Katarzyna Aleksandra; Svava, Rikke; Syberg, Susanne

    2012-01-01

    -I) on surface properties and osteoblasts response. Three different RG-Is from apple and lupin pectins were modified and coated on amino-functionalized tissue culture polystyrene plates (aminated TCPS). Surface properties were evaluated by scanning electron microscopy, contact angle measurement, atomic force...

  10. Theory of electronic and optical properties of nanostructures

    Science.gov (United States)

    Hewageegana, Prabath S.

    "There is plenty of room at the bottom." This bold and prophetic statement from Nobel laureate Richard Feynman back in 1950s at Cal Tech launched the Nano Age and predicted, quite accurately, the explosion in nanoscience and nanotechnology. Now this is a fast developing area in both science and technology. Many think this would bring the greatest technological revolution in the history of mankind. To understand electronic and optical properties of nanostructures, the following problems have been studied. In particular, intensity of mid-infrared light transmitted through a metallic diffraction grating has been theoretically studied. It has been shown that for s-polarized light the enhancement of the transmitted light is much stronger than for p-polarized light. By tuning the parameters of the diffraction grating enhancement can be increased by a few orders of magnitude. The spatial distribution of the transmitted light is highly nonuniform with very sharp peaks, which have the spatial widths about 10 nm. Furthermore, under the ultra fast response in nanostructures, the following two related goals have been proved: (a) the two-photon coherent control allows one to dynamically control electron emission from randomly rough surfaces, which is localized within a few nanometers. (b) the photoelectron emission from metal nanostructures in the strong-field (quasistationary) regime allows coherent control with extremely high contrast, suitable for nanoelectronics applications. To investigate the electron transport properties of two dimensional carbon called graphene, a localization of an electron in a graphene quantum dot with a sharp boundary has been considered. It has been found that if the parameters of the confinement potential satisfy a special condition then the electron can be strongly localized in such quantum dot. Also the energy spectra of an electron in a graphene quantum ring has been analyzed. Furthermore, it has been shown that in a double dot system some

  11. Characterizing the statistical properties of protein surfaces

    Science.gov (United States)

    Bak, Ji Hyun; Bitbol, Anne-Florence; Bialek, William

    Proteins and their interactions form the body of the signaling transduction pathway in many living systems. In order to ensure the accuracy as well as the specificity of signaling, it is crucial that proteins recognize their correct interaction partners. How difficult, then, is it for a protein to discriminate its correct interaction partner(s) from the possibly large set of other proteins it may encounter in the cell? An important ingredient of recognition is shape complementarity. The ensemble of protein shapes should be constrained by the need for maintaining functional interactions while avoiding spurious ones. To address this aspect of protein recognition, we consider the ensemble of proteins in terms of the shapes of their surfaces. We take into account the high-resolution structures of E.coli non-DNA-binding cytoplasmic proteins, retrieved from the Protein Data Bank. We aim to characterize the statistical properties of the protein surfaces at two levels: First, we study the intrinsic dimensionality at the level of the ensemble of the surface objects. Second, at the level of the individual surfaces, we determine the scale of shape variation. We further discuss how the dimensionality of the shape space is linked to the statistical properties of individual protein surfaces. Jhb and WB acknowledge support from National Science Foundation Grants PHY-1305525 and PHY-1521553. AFB acknowledges support from the Human Frontier Science Program.

  12. Low-energy electron irradiation induced top-surface nanocrystallization of amorphous carbon film

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Cheng [Institute of Nanosurface Science and Engineering (INSE), Shenzhen University, Shenzhen 518060 (China); Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Optoelectronic Engineering, Shenzhen University, Shenzhen 518060 (China); Fan, Xue, E-mail: fanx@szu.edu.cn [Institute of Nanosurface Science and Engineering (INSE), Shenzhen University, Shenzhen 518060 (China); Diao, Dongfeng, E-mail: dfdiao@szu.edu.cn [Institute of Nanosurface Science and Engineering (INSE), Shenzhen University, Shenzhen 518060 (China)

    2016-10-30

    Graphical abstract: Low-energy electron irradiation was proposed to nanocrystallize the top-surface of the as-deposited amorphous carbon film, and sp{sup 2} nanocrystallites formed in the film top-surface within 4 nm thickness. Display Omitted - Abstract: We report a low-energy electron irradiation method to nanocrystallize the top-surface of amorphous carbon film in electron cyclotron resonance plasma system. The nanostructure evolution of the carbon film as a function of electron irradiation density and time was examined by transmission electron microscope (TEM) and Raman spectroscopy. The results showed that the electron irradiation gave rise to the formation of sp{sup 2} nanocrystallites in the film top-surface within 4 nm thickness. The formation of sp{sup 2} nanocrystallite was ascribed to the inelastic electron scattering in the top-surface of carbon film. The frictional property of low-energy electron irradiated film was measured by a pin-on-disk tribometer. The sp{sup 2} nanocrystallized top-surface induced a lower friction coefficient than that of the original pure amorphous film. This method enables a convenient nanocrystallization of amorphous surface.

  13. Microstructure and surface mechanical properties of pulse electrodeposited nickel

    Energy Technology Data Exchange (ETDEWEB)

    Ul-Hamid, A., E-mail: anwar@kfupm.edu.sa [Center of Research Excellence in Corrosion (CoRE-C), Research Institute, King Fahd University of Petroleum and Minerals, P.O. Box 1073, Dhahran 31261 (Saudi Arabia); Dafalla, H.; Quddus, A.; Saricimen, H.; Al-Hadhrami, L.M. [Center of Research Excellence in Corrosion (CoRE-C), Research Institute, King Fahd University of Petroleum and Minerals, P.O. Box 1073, Dhahran 31261 (Saudi Arabia)

    2011-09-01

    The surface of carbon steel was modified by electrochemical deposition of Ni in a standard Watt's bath using dc and pulse plating electrodeposition. The aim was to compare the microstructure and surface mechanical properties of the deposit obtained by both techniques. Materials characterization was conducted using field emission scanning electron microscope fitted with scanning transmission electron detector, atomic force microscope and X-ray diffractometer. Nanoindentation hardness, elastic modulus, adhesion, coefficients of friction and wear rates were determined for both dc and pulse electrodeposits. Experimental results indicate that pulse electrodeposition produced finer Ni grains compared to dc plating. Size of Ni grains increased with deposition. Both dc and pulse deposition resulted in grain growth in preferred (2 0 0) orientation. However, presence of Ni (1 1 1) grains increased in deposits produced by pulse deposition. Pulse plated Ni exhibited higher hardness, creep and coefficient of friction and lower modulus of elasticity compared to dc plated Ni.

  14. Oxidative nanopatterning of titanium generates mesoporous surfaces with antimicrobial properties

    Directory of Open Access Journals (Sweden)

    Variola F

    2014-05-01

    Full Text Available Fabio Variola,1,2 Sylvia Francis Zalzal,3 Annie Leduc,3 Jean Barbeau,3 Antonio Nanci31Faculty of Engineering, Department of Mechanical Engineering, 2Faculty of Science, Department of Physics, University of Ottawa, Ottawa, ON, 3Faculty of Dental Medicine, Université de Montréal, Montreal, QC, CanadaAbstract: Mesoporous surfaces generated by oxidative nanopatterning have the capacity to selectively regulate cell behavior, but their impact on microorganisms has not yet been explored. The main objective of this study was to test the effects of such surfaces on the adherence of two common bacteria and one yeast strain that are responsible for nosocomial infections in clinical settings and biomedical applications. In addition, because surface characteristics are known to affect bacterial adhesion, we further characterized the physicochemical properties of the mesoporous surfaces. Focused ion beam (FIB was used to generate ultrathin sections for elemental analysis by energy-dispersive X-ray spectroscopy (EDS, nanobeam electron diffraction (NBED, and high-angle annular dark field (HAADF scanning transmission electron microscopy (STEM imaging. The adherence of Staphylococcus aureus, Escherichia coli and Candida albicans onto titanium disks with mesoporous and polished surfaces was compared. Disks with the two surfaces side-by-side were also used for direct visual comparison. Qualitative and quantitative results from this study indicate that bacterial adhesion is significantly hindered by the mesoporous surface. In addition, we provide evidence that it alters structural parameters of C. albicans that determine its invasiveness potential, suggesting that microorganisms can sense and respond to the mesoporous surface. Our findings demonstrate the efficiency of a simple chemical oxidative treatment in generating nanotextured surfaces with antimicrobial capacity with potential applications in the implant manufacturing industry and hospital setting

  15. Tuning of electronic properties of fullerene-oligothiophene layers

    Energy Technology Data Exchange (ETDEWEB)

    Lewandowska, Kornelia [Institute of Molecular Physics, Polish Academy of Sciences, ul. Smoluchowskiego 17, 60-179 Poznań (Poland); Pilarczyk, Kacper, E-mail: kacper.pilarczyk@fis.agh.edu.pl, E-mail: szacilow@agh.edu.pl [Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, al. A. Mickiewicza 30, 30-059 Kraków (Poland); Academic Centre for Materials and Nanotechnology, AGH University of Science and Technology, al. A. Mickiewicza 30, 30-059 Kraków (Poland); Podborska, Agnieszka [Faculty of Non-Ferrous Metals, AGH University of Science and Technology, al. A. Mickiewicza 30, 30-059 Kraków (Poland); Kim, Tae-Dong; Lee, Kwang-Sup [Department of Advanced Materials, Hannam University, 305-811 Daejeon (Korea, Republic of); Szaciłowski, Konrad, E-mail: kacper.pilarczyk@fis.agh.edu.pl, E-mail: szacilow@agh.edu.pl [Academic Centre for Materials and Nanotechnology, AGH University of Science and Technology, al. A. Mickiewicza 30, 30-059 Kraków (Poland); Faculty of Non-Ferrous Metals, AGH University of Science and Technology, al. A. Mickiewicza 30, 30-059 Kraków (Poland)

    2015-01-26

    Electronic properties of fullerene derivatives containing oligothiophene pendant chain (1–3 thiophene moieties) were investigated using the Kelvin probe technique and quantum chemistry methods. For electrochemical examination of these systems, Langmuir–Blodgett (LB) layers were prepared by the deposition on a gold substrate. The analysis of the experimental data shows that the value of the work function depends strongly on the length of oligothiophene chain. Similar dependence was also found for the surface photovoltage measurements conducted for the layers consisting of multiple LB films of the examined compounds deposited on gold surfaces. The assumption has been made that these changes are associated with the influence of oligothiophene chain on the electrostatic potential distribution near the surface of the sample. The hypothesis was confirmed by the results of DFT calculations, which revealed that the value of Fermi level energy shifts in the opposite direction to the determined work function. The key highlights of this study are as follows: electronic structure tuning by oligothiophene side chain; DFT calculation on fullerene-thiophene system; work function measurements of thin molecular layers.

  16. Electronic properties of high Tc superconductors

    International Nuclear Information System (INIS)

    Rojo, A.G.

    1989-01-01

    Using analytical and numerical methods, the electronic properties of the copper-oxygen plane in the normal phase of high Tc superconductors are described. Using the slave-boson technique in the saddle point, a theory of the metal insulator transition which generalizes the notions of a Mott insulator to the case of more than a single band for those planes is presented. A phase-diagram is obtained in the parameter space and effective masses, optical gaps and metallization are calculated as a function of the number of carriers. Based on the experimental evidence, the theory permits classification of superconducting compounds as charge transfer insulators in the stoichiometric case. The insulator state is characterized by a non-zero optical gap and a divergent effective mass which corresponds to the breakage of a Fermi-liquid scheme. The results obtained are applicable to metal-transition-oxides whose behaviour has been traditionally controversial and it is concluded that it is necessary to broaden the meaning of a Mott insulator to the case of more than a single band to better understand them. Based on the ideas of group renormalization in a real space, a lattice approximation is presented, which allows: a) To complement the treatment of slave-bosons in phase diagrams and optical gaps; b) Identification of an attraction mechanism between carriers originating from purely repulsive interactions. Numerical calculations in small clusters show the existence of a pairing mechanism showing a superconducting instability from a charge transfer insulator. (Author) [es

  17. Tantalum surface oxidation: Bond relaxation, energy entrapment, and electron polarization

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Yongling [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Bo, Maolin [Yangtze Normal University, College of Mechanical and Electrical Engineering, Chongqing 408100 (China); Wang, Yan [School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Liu, Yonghui [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Sun, Chang Q. [NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Huang, Yongli, E-mail: huangyongli@xtu.edu.cn [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China)

    2017-02-28

    Graphical abstract: The bond, electron and energy relaxation result in core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Highlights: • Increasing the oxygen coverage lowers the adsorption energy associated with lattice reconstruction. • Electrons transfer from Ta surface atoms to sp-hydrated oxygen, creating dipole moment that decreases the work function. • Oxygen chemisorption modified valence density-of-state (DOS) for Ta with four excessive DOS features: O−Ta bonding, O{sup 2−} lone pairs, Ta+ electron holes, and the lone-pair polarized Ta dipoles. • The bond, electron and energy relaxation between surface undercoordinated atoms are responsible for core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Abstract: A combination of photoelectron spectrometric analysis and density functional theory calculations has enabled reconciliation of the bond-energy-electron relaxation for the Ta(100, 110, 111) surfaces chemisorbed with oxygen at different coverages. Results show that increasing oxygen coverage lowers the adsorption energy associated with lattice reconstruction. Valence electrons transfer from Ta surface atoms to oxygen to create four excessive DOS features in terms of O−Ta bonding, lone pairs of oxygen, Ta{sup +} electron holes, and polarized Ta dipoles. Oxidation proceeds in the following dynamics: oxygen gets electrons from two neighboring Ta atoms left behind Ta{sup +}; the sp{sup 3}-orbital hybridization takes place with additional two electron lone pairs, the lone pairs polarize the other two Ta neighbors becoming dipoles. X-ray photoelectron spectral analysis results in the 4f binding energy of an isolated Ta atom and its shift upon bond formation and oxidation. Exercises provide not only a promising numerical approach for the quantitative information about the bond and electronic behavior but also consistent

  18. High-Resolution Structural and Electronic Properties of Epitaxial Topological Crystalline Insulator Films

    Science.gov (United States)

    Dagdeviren, Omur; Zhou, Chao; Zou, Ke; Simon, Georg; Albright, Stephen; Mandal, Subhasish; Morales-Acosta, Mayra; Zhu, Xiaodong; Ismail-Beigi, Sohrab; Walker, Frederick; Ahn, Charles; Schwarz, Udo; Altman, Eric

    Revealing the local electronic properties of surfaces and their link to structural properties is an important problem for topological crystalline insulators (TCI) in which metallic surface states are protected by crystal symmetry. The microstructure and electronic properties of TCI SnTe film surfaces grown by molecular beam epitaxy were characterized using scanning probe microscopy. These results reveal the influence of various defects on the electronic properties: tilt boundaries leading to dislocation arrays that serve as periodic nucleation sites for pit growth; screw dislocations, and point defects. These features have varying length scale and display variations in the electronic structure of the surface, which are mapped with scanning tunneling microscopy images as standing waves superimposed on atomic scale images of the surface topography that consequently shape the wave patterns. Since the growth process results in symmetry breaking defects that patterns the topological states, we propose that the scanning probe tip can pattern the surface and electronic structure and enable the fabrication of topological devices on the SnTe surface. Financial support from the National Science Foundation through the Yale Materials Research Science and Engineering Center (Grant No. MRSEC DMR-1119826) and FAME.

  19. Some unusual electronic patterns on graphite surface

    Indian Academy of Sciences (India)

    gives rise to one-dimensional fringe-like pattern as seen with the STM. We are also reporting here observation of such large-scale linear fringes near defects. 2. Experimental details. Experiments were done with a home-built compact STM similar to the one de- scribed in [10]. This STM uses commercial electronics and ...

  20. Phosphogypsum surface characterisation using scanning electron microscopy

    Directory of Open Access Journals (Sweden)

    Rajković Miloš B.

    2003-01-01

    Full Text Available This paper presents the results of application of Scanning Electron Microscopy (SEM to examinations of the samples of natural gypsum and phosphogypsum. Phosphogypsum has a well developed crystalline structure, and appear in two polymorphous forms, of rombic and hexagonal shape crystals. Natural gypsum has a poorly crystalline structure. The differences in crystalline structure influence the chemical behavior of these row materials.

  1. Surface electronic transport measurements: A micro multi-point probe approach

    DEFF Research Database (Denmark)

    Barreto, Lucas

    2014-01-01

    This work is mostly focused on the study of electronic transport properties of two-dimensional materials, in particular graphene and topological insulators. To study these, we have improved a unique micro multi-point probe instrument used to perform transport measurements. Not only the experimental...... quantities are extracted, such as conductivity, carrier density and carrier mobility. • A method to insulate electrically epitaxial graphene grown on metals, based on a stepwise intercalation methodology, is developed and transport measurements are performed in order to test the insulation. • We show...... a direct measurement of the surface electronic transport on a bulk topological insulator. The surface state conductivity and mobility are obtained. Apart from transport properties, we also investigate the atomic structure of the Bi2Se3(111) surface via surface x-ray diraction and low-energy electron...

  2. Correlation between surface microstructure and optical properties of porous silicon

    Directory of Open Access Journals (Sweden)

    Saeideh Rhramezani Sani

    2007-12-01

    Full Text Available   We have studied the effect of increasing porosity and its microstructure surface variation on the optical and dielectric properties of porous silicon. It seems that porosity, as the surface roughness within the range of a few microns, shows quantum effect in the absorption and reflection process of porous silicon. Optical constants of porous silicon at normal incidence of light with wavelength in the range of 250-3000 nm have been calculated by Kramers-Kroning method. Our experimental analysis shows that electronic structure and dielectric properties of porous silicon are totally different from silicon. Also, it shows that porous silicon has optical response in the visible region. This difference was also verified by effective media approximation (EMA.

  3. Electron Scattering at Surfaces of Epitaxial Metal Layers

    Science.gov (United States)

    Chawla, Jasmeet Singh

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

  4. Electron bombardment of water adsorbed on Zr(0001) surfaces

    CERN Document Server

    Ankrah, S; Ramsier, R D

    2003-01-01

    A study of the effects of electron bombardment on water adsorbed on Zr(0001) is reported. Zirconium surfaces are dosed with isotopic water mixtures at 160 K followed by electron bombardment (485 eV). The system is then probed by low energy electron diffraction, temperature programmed desorption (TPD) and Auger electron spectroscopy (AES). No evidence is found that would indicate preferential mixing of hydrogen from the bulk with isotopic water dissociation products during TPD. However, electron bombardment results in the sharpening of a hydrogen/deuterium desorption peak near 320 K and the production of water near 730 K at low water exposures. In addition, although water does not oxidize Zr(0001) thermally, electron bombardment of adsorbed water induces a shift of about 2 eV in the Zr AES features indicating that the surface is partially oxidized by electron bombardment.

  5. Improve the hydrophilic properties of nonwovens high-energy electron beam irradiation grafting method

    International Nuclear Information System (INIS)

    Liu Wei; Hao Jiangang; Zhang Yi; Zhang Zongyang; Xian Runzhou; Zhao Wenying

    2014-01-01

    In order to improve the hydrophilic properties of nonwovens, we use the Dinami type electron accelerator to radiation the nonwovens for grafting acrylic acid monomer. The influence of different radiation grafting rate to nonwovens hydrophilic properties was studied. We use scanning electron microscopy (SEM) to observe nonwovens sample irradiation grafting and surface roughness comparison specimens before and after grafting, and changes in surface morphology. The contact angle was used to show the nonwoven fabric surface hydrophilicity. The water retaining rate was used to show the nonwovens hydrophilic. (authors)

  6. Structures and electronic properties of WmCun(n+m≤7) clusters

    Indian Academy of Sciences (India)

    46

    Keywords: WmCun(m+n≤7)clusters, structure and stability, electronic property, density functional theory. 1. Introduction ... studied physically and chemically on their unique properties for the characters like large specific surface and catalytic activity which are ..... No matter whether the average atomic binding energies of ...

  7. Electronic transport at semiconductor surfaces - from point-contact transistor to micro-four-point probes

    DEFF Research Database (Denmark)

    Hasegawa, S.; Grey, Francois

    2002-01-01

    show that this type of conduction is measurable using new types of experimental probes, such as the multi-tip scanning tunnelling microscope and the micro-four-point probe. The resulting electronic transport properties are intriguing, and suggest that semiconductor surfaces should be considered...... of the first point-contact transistors, and led to the successful fabrication of field-effect transistors. However, to this day, one property of semiconductor surface states remains poorly understood, both theoretically and experimentally. That is the conduction of electrons or holes directly through...

  8. The role of electron scattering in electron-induced surface chemistry

    NARCIS (Netherlands)

    van Dorp, Willem F.

    2012-01-01

    Electron-induced chemistry on surfaces plays a key role in focused electron beam induced processing (FEBIP), a single-step lithography technique that has increasingly gained interest in the past decade. It is crucial for the understanding and modelling of this process to know the role of the surface

  9. Electron beam processed plasticized epoxy coatings for surface protection

    International Nuclear Information System (INIS)

    Ibrahim, Mervat S.; Mohamed, Heba A.; Kandile, Nadia G.; Said, Hossam M.; Mohamed, Issa M.

    2011-01-01

    Highlights: · Coating formulations with EA 70%, HD 20%, and castor oil 10% under 1 Mrad pass -1 irradiation dose showed the best adhesion and passed bending tests. · The prepared EP-SF-An adduct improve anti-corrosion properties of coatings without any significant effect on physical, mechanical and chemical properties of the cured film. The optimum amount of aniline adduct as corrosion inhibitor was found to be 0.4 g for 100 g of coating formulation. · The corrosion inhibition efficiency of the prepared adduct competed the commercial efficiency. - Abstract: Epoxy acrylate oligomer (EA) was plasticized by adding different plasticizers such as epoxidized soybean oil, glycerol and castor oil and cured by electron beam (EB). Different irradiation doses (1, 2.5 and 5 Mrad pass -1 ) were used in the curing process. The effect of both different irradiation doses and plasticizers on the end use performance properties of epoxy acrylate coating namely, pencil hardness, bending test, adhesion test, acid and alkali resistance test were studied. It was observed that incorporation of castor oil in epoxy acrylate diluted by 1,6-hexanediol diacrylate (HD) monomer with a ratio (EA 70%, HD 20%, castor oil 10%) under 1 Mrad pass -1 irradiation dose improved the physical, chemical and mechanical properties of cured films than the other plasticizer. Sunflower free fatty acid was epoxidized in situ under well established conditions. The epoxidized sunflower free fatty acids (ESFA) were subjected to react with aniline in sealed ampoules under inert atmosphere at 140 deg. C. The produced adducts were added at different concentrations to epoxy acrylate coatings under certain EB irradiation dose and then evaluated as corrosion inhibitors for carbon steel surfaces in terms of weight loss measurements and corrosion resistance tests. It was found that, addition of 0.4 g of aniline adduct to 100 g epoxy acrylate formula may give the best corrosion protection for carbon steel and compete the

  10. Hot-electron nanoscopy using adiabatic compression of surface plasmons

    KAUST Repository

    Giugni, Andrea

    2013-10-20

    Surface plasmon polaritons are a central concept in nanoplasmonics and have been exploited to develop ultrasensitive chemical detection platforms, as well as imaging and spectroscopic techniques at the nanoscale. Surface plasmons can decay to form highly energetic (or hot) electrons in a process that is usually thought to be parasitic for applications, because it limits the lifetime and propagation length of surface plasmons and therefore has an adverse influence on the functionality of nanoplasmonic devices. Recently, however, it has been shown that hot electrons produced by surface plasmon decay can be harnessed to produce useful work in photodetection, catalysis and solar energy conversion. Nevertheless, the surface-plasmon-to-hot-electron conversion efficiency has been below 1% in all cases. Here we show that adiabatic focusing of surface plasmons on a Schottky diode-terminated tapered tip of nanoscale dimensions allows for a plasmon-to-hot-electron conversion efficiency of ∼30%. We further demonstrate that, with such high efficiency, hot electrons can be used for a new nanoscopy technique based on an atomic force microscopy set-up. We show that this hot-electron nanoscopy preserves the chemical sensitivity of the scanned surface and has a spatial resolution below 50 nm, with margins for improvement.

  11. Electronic and structural characterizations of unreconstructed {0001} surfaces and the growth of graphene overlayers

    International Nuclear Information System (INIS)

    Emtsev, Konstantin

    2009-01-01

    The present work is focused on the characterization of the clean unreconstructed SiC{0001} surfaces and the growth of graphene overlayers thereon. Electronic properties of SiC surfaces and their interfaces with graphene and few layer graphene films were investigated by means of angle resolved photoelectron spectroscopy, X-ray photoelectron spectroscopy and low energy electron diffraction. Structural characterizations of the epitaxial graphene films grown on SiC were carried out by atomic force microscopy and low energy electron microscopy. Supplementary data was obtained by scanning tunneling microscopy. (orig.)

  12. Surface morphology and chemical composition of TiTa-based surface alloy formed on TiNi by electron beam additive technologies

    Science.gov (United States)

    Gudimova, E. Yu.; Meisner, L. L.; Meisner, S. N.; Yakovlev, E. V.; Shabalina, O. I.

    2017-12-01

    This paper presents research results on the physiochemical and topographic surface properties of a NiTi alloy and their changes after different surface treatments: mechanical polishing, electron beam cleaning, and TiTa-based surface alloying. The possibility of using electron beam treatment for surface preparation with no additional methods is shown. Experiments demonstrate that the TiTa-based alloy surface formed by multiple magnetron deposition of TiTa film and subsequent pulsed electron beam melting of the film/substrate system is chemically and morphologically homogeneous.

  13. Hydrodynamic slip length as a surface property

    Science.gov (United States)

    Ramos-Alvarado, Bladimir; Kumar, Satish; Peterson, G. P.

    2016-02-01

    Equilibrium and nonequilibrium molecular dynamics simulations were conducted in order to evaluate the hypothesis that the hydrodynamic slip length is a surface property. The system under investigation was water confined between two graphite layers to form nanochannels of different sizes (3-8 nm). The water-carbon interaction potential was calibrated by matching wettability experiments of graphitic-carbon surfaces free of airborne hydrocarbon contamination. Three equilibrium theories were used to calculate the hydrodynamic slip length. It was found that one of the recently reported equilibrium theories for the calculation of the slip length featured confinement effects, while the others resulted in calculations significantly hindered by the large margin of error observed between independent simulations. The hydrodynamic slip length was found to be channel-size independent using equilibrium calculations, i.e., suggesting a consistency with the definition of a surface property, for 5-nm channels and larger. The analysis of the individual trajectories of liquid particles revealed that the reason for observing confinement effects in 3-nm nanochannels is the high mobility of the bulk particles. Nonequilibrium calculations were not consistently affected by size but by noisiness in the smallest systems.

  14. Electron impact phenomena and the properties of gaseous ions

    CERN Document Server

    Field, F H; Massey, H S W; Brueckner, Keith A

    1970-01-01

    Electron Impact Phenomena and the Properties of Gaseous Ions, Revised Edition deals with data pertaining to electron impact and to molecular gaseous ionic phenomena. This book discusses electron impact phenomena in gases at low pressure that involve low-energy electrons, which result in ion formation. The text also describes the use of mass spectrometers in electron impact studies and the degree of accuracy obtained when measuring electron impact energies. This book also reviews relatively low speed electrons and the transitions that result in the ionization of the atomic system. This text the

  15. Opto-electronic properties of charged conjugated molecules

    NARCIS (Netherlands)

    Fratiloiu, S.

    2007-01-01

    The aim of this thesis is to provide fundamental insight into the nature and opto-electronic properties of charge carriers on conjugated oligomers and polymers. Electronic structure, optical absorption properties and distribution of charge carriers along the chains of different conjugated materials

  16. The surface electronic structure of Y(0001)

    International Nuclear Information System (INIS)

    Searle, C.

    1998-12-01

    Yttrium has been grown epitaxially on W(110). The growth was monitored by using photoemission spectroscopy with a synchrotron radiation source. The film thickness has been gauged by the attenuation of the W 4f 7/2 bulk component. The films have been grown reproducibly and show a prominent surface state which is indicative of good order and low contamination. Angle-Resolved Ultra-Violet Photoemission Spectroscopy has been used to examine the valence band of these ultra-thin films. The films show a very different structure to the valence band of a bulk crystal of yttrium. The differences have been investigated by a series of model calculations using the LMASA-46 tight-binding LMTO program. The calculations suggest that the ultra-thin film surface state may be hybridised with a tungsten orbital having (x 2 - y 2 ) character. (author)

  17. Electronic Noses for Composites Surface Contamination Detection in Aerospace Industry.

    Science.gov (United States)

    Vito, Saverio De; Miglietta, Maria Lucia; Massera, Ettore; Fattoruso, Grazia; Formisano, Fabrizio; Polichetti, Tiziana; Salvato, Maria; Alfano, Brigida; Esposito, Elena; Francia, Girolamo Di

    2017-04-02

    The full exploitation of Composite Fiber Reinforced Polymers (CFRP) in so-called green aircrafts design is still limited by the lack of adequate quality assurance procedures for checking the adhesive bonding assembly, especially in load-critical primary structures. In this respect, contamination of the CFRP panel surface is of significant concern since it may severely affect the bonding and the mechanical properties of the joint. During the last years, the authors have developed and tested an electronic nose as a non-destructive tool for pre-bonding surface inspection for contaminants detection, identification and quantification. Several sensors and sampling architectures have been screened in view of the high Technology Readiness Level (TRL) scenarios requirements. Ad-hoc pattern recognition systems have also been devised to ensure a fast and reliable assessment of the contamination status, by combining real time classifiers and the implementation of a suitable rejection option. Results show that e-noses could be used as first line low cost Non Destructive Test (NDT) tool in aerospace CFRP assembly and maintenance scenarios.

  18. 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.

  19. Electronic structure and band alignment of 9,10-phenanthrenequinone passivated silicon surfaces

    Science.gov (United States)

    Avasthi, Sushobhan; Qi, Yabing; Vertelov, Grigory K.; Schwartz, Jeffrey; Kahn, Antoine; Sturm, James C.

    2011-07-01

    In this work we demonstrate that the room-temperature deposition of the organic molecule 9,10-phenanthrenequinone (PQ) reduces the surface defect density of the silicon (100) surface by chemically bonding to the surface dangling bonds. Using various spectroscopic measurements we have investigated the electronic structure and band alignment properties of the PQ/Si interface. The band-bending at the PQ-passivated silicon surface is negligible for both n- and p-type substrates, demonstrating a low density of surface defects. Finally we show that PQ forms a semiconducting wide-bandgap type-I heterojunction with silicon.

  20. Effect of surface roughness scattering on the transport properties of a 2DEG

    International Nuclear Information System (INIS)

    Yarar, Z.

    2004-01-01

    In this work surface roughness scattering of electrons in a two dimensional electron gas (2DEG) formed at heterojunction interfaces is investigated for various auto-correlation functions. Gaussian, exponential and Lorentzian auto-correlation functions are used to represent surface roughness. Poisson and Schrodinger equations are solved self consistently at the hetero interface to find the energy levels, the wave functions corresponding to each level and electron concentrations at each level. Using these wave functions and the auto-correlation functions mentioned above, the scattering rates due to surface roughness are calculated. Scattering rates resulting from acoustic and optical phonons are also calculated. These rates are used to study the transport properties of the two dimensional electrons using ensemble Monte Carlo method at various temperatures. Emphasis is given to the effect of surface roughness scattering on the transport properties of the electrons

  1. Surface properties of copper based cermet materials

    International Nuclear Information System (INIS)

    Voinea, M.; Vladuta, C.; Bogatu, C.; Duta, A.

    2008-01-01

    The paper presents the characterization of the surface properties of copper based cermets obtained by two different techniques: spray pyrolysis deposition (SPD) and electrodeposition. Copper acetate was used as precursor of Cu/CuO x cermet. The surface morphology was tailored by adding copolymers of maleic anhydride with controlled hydrophobia. The films morphology of Cu/CuO x was assessed using contact angle measurements and AFM analysis. The porous structures obtained via SPD lead to higher liquid adsorption rate than the electrodeposited films. A highly polar liquid - water is recommended as testing liquid in contact angle measurements, for estimating the porosity of copper based cermets, while glycerol can be used to distinguish among ionic and metal predominant structures. Thus, contact angle measurements can be used for a primary evaluation of the films morphology and, on the other hand, of the ratio between the cermet components

  2. Surface properties of copper based cermet materials

    Energy Technology Data Exchange (ETDEWEB)

    Voinea, M. [The Centre: Product Design for Sustainable Development, Transilvania University of Brasov, Eroilor 29, 500036 (Romania)], E-mail: m.voinea@unitbv.ro; Vladuta, C.; Bogatu, C.; Duta, A. [The Centre: Product Design for Sustainable Development, Transilvania University of Brasov, Eroilor 29, 500036 (Romania)

    2008-08-25

    The paper presents the characterization of the surface properties of copper based cermets obtained by two different techniques: spray pyrolysis deposition (SPD) and electrodeposition. Copper acetate was used as precursor of Cu/CuO{sub x} cermet. The surface morphology was tailored by adding copolymers of maleic anhydride with controlled hydrophobia. The films morphology of Cu/CuO{sub x} was assessed using contact angle measurements and AFM analysis. The porous structures obtained via SPD lead to higher liquid adsorption rate than the electrodeposited films. A highly polar liquid - water is recommended as testing liquid in contact angle measurements, for estimating the porosity of copper based cermets, while glycerol can be used to distinguish among ionic and metal predominant structures. Thus, contact angle measurements can be used for a primary evaluation of the films morphology and, on the other hand, of the ratio between the cermet components.

  3. Ab initio electronic properties of dual phosphorus monolayers in silicon

    DEFF Research Database (Denmark)

    Drumm, Daniel W.; Per, Manolo C.; Budi, Akin

    2014-01-01

    , investigating the fundamental electronic properties of monolayer pairs. Quantitative band splittings and the electronic density are presented, along with effects of the layers’ relative alignment and comments on disordered systems, and for the first time, the effective electronic widths of such device...

  4. EVOLUTION OF IONS AFTER MULTIPLE ELECTRON-CAPTURE FROM SURFACES

    NARCIS (Netherlands)

    MORGENSTERN, R; DAS, J

    1993-01-01

    A comparison is made of the electronic processes which occur when a multiply charged ion is approaching an atomic target on the one hand or a metal surface on the other hand. In both caws three collision phases can be identified: those of attraction, of electron capture and of decay in the vacuum;

  5. Relaxation between electrons and surface phonons of a ...

    Indian Academy of Sciences (India)

    Abstract. The energy relaxation between the hot degenerate electrons of a homoge- neously photoexcited metal film and the surface phonons (phonon wave vectors in two dimensions) is considered under Debye approximation. The state of electrons and phonons is described by equilibrium Fermi and Bose functions with ...

  6. Relaxation between electrons and surface phonons of a ...

    Indian Academy of Sciences (India)

    The energy relaxation between the hot degenerate electrons of a homogeneously photoexcited metal film and the surface phonons (phonon wave vectors in two dimensions) is considered under Debye approximation. The state of electrons and phonons is described by equilibrium Fermi and Bose functions with different ...

  7. Electronic properties of curved graphene sheets

    OpenAIRE

    Cortijo, Alberto; Vozmediano, Maria A. H.

    2006-01-01

    A model is proposed to study the electronic structure of slightly curved graphene sheets with an arbitrary number of pentagon-heptagon pairs and Stone-Wales defects based on a cosmological analogy. The disorder induced by curvature produces characteristic patterns in the local density of states that can be observed in scanning tunnel and transmission electron microscopy.

  8. Analytical Chemistry of Surfaces: Part II. Electron Spectroscopy.

    Science.gov (United States)

    Hercules, David M.; Hercules, Shirley H.

    1984-01-01

    Discusses two surface techniques: X-ray photoelectron spectroscopy (ESCA) and Auger electron spectroscopy (AES). Focuses on fundamental aspects of each technique, important features of instrumentation, and some examples of how ESCA and AES have been applied to analytical surface problems. (JN)

  9. Surface, structural and tensile properties of proton beam irradiated zirconium

    Energy Technology Data Exchange (ETDEWEB)

    Rafique, Mohsin; Chae, San; Kim, Yong-Soo, E-mail: yongskim@hanyang.ac.kr

    2016-02-01

    This paper reports the surface, structural and tensile properties of proton beam irradiated pure zirconium (99.8%). The Zr samples were irradiated by 3.5 MeV protons using MC-50 cyclotron accelerator at different doses ranging from 1 × 10{sup 13} to 1 × 10{sup 16} protons/cm{sup 2}. Both un-irradiated and irradiated samples were characterized using Field Emission Scanning Electron Microscope (FESEM), X-ray Diffraction (XRD) and Universal Testing Machine (UTM). The average surface roughness of the specimens was determined by using Nanotech WSxM 5.0 develop 7.0 software. The FESEM results revealed the formation of bubbles, cracks and black spots on the samples’ surface at different doses whereas the XRD results indicated the presence of residual stresses in the irradiated specimens. Williamson–Hall analysis of the diffraction peaks was carried out to investigate changes in crystallite size and lattice strain in the irradiated specimens. The tensile properties such as the yield stress, ultimate tensile stress and percentage elongation exhibited a decreasing trend after irradiation in general, however, an inconsistent behavior was observed in their dependence on proton dose. The changes in tensile properties of Zr were associated with the production of radiation-induced defects including bubbles, cracks, precipitates and simultaneous recovery by the thermal energy generated with the increase of irradiation dose.

  10. Surface, structural and tensile properties of proton beam irradiated zirconium

    Science.gov (United States)

    Rafique, Mohsin; Chae, San; Kim, Yong-Soo

    2016-02-01

    This paper reports the surface, structural and tensile properties of proton beam irradiated pure zirconium (99.8%). The Zr samples were irradiated by 3.5 MeV protons using MC-50 cyclotron accelerator at different doses ranging from 1 × 1013 to 1 × 1016 protons/cm2. Both un-irradiated and irradiated samples were characterized using Field Emission Scanning Electron Microscope (FESEM), X-ray Diffraction (XRD) and Universal Testing Machine (UTM). The average surface roughness of the specimens was determined by using Nanotech WSxM 5.0 develop 7.0 software. The FESEM results revealed the formation of bubbles, cracks and black spots on the samples' surface at different doses whereas the XRD results indicated the presence of residual stresses in the irradiated specimens. Williamson-Hall analysis of the diffraction peaks was carried out to investigate changes in crystallite size and lattice strain in the irradiated specimens. The tensile properties such as the yield stress, ultimate tensile stress and percentage elongation exhibited a decreasing trend after irradiation in general, however, an inconsistent behavior was observed in their dependence on proton dose. The changes in tensile properties of Zr were associated with the production of radiation-induced defects including bubbles, cracks, precipitates and simultaneous recovery by the thermal energy generated with the increase of irradiation dose.

  11. A surface-electrode quadrupole guide for electrons

    Energy Technology Data Exchange (ETDEWEB)

    Hoffrogge, Johannes Philipp

    2012-12-19

    This thesis reports on the design and first experimental realization of a surface-electrode quadrupole guide for free electrons. The guide is based on a miniaturized, planar electrode layout and is driven at microwave frequencies. It confines electrons in the near-field of the microwave excitation, where strong electric field gradients can be generated without resorting to resonating structures or exceptionally high drive powers. The use of chip-based electrode geometries allows the realization of versatile, microstructured potentials with the perspective of novel quantum experiments with guided electrons. I present the design, construction and operation of an experiment that demonstrates electron confinement in a planar quadrupole guide for the first time. To this end, electrons with kinetic energies from one to ten electron-volts are guided along a curved electrode geometry. The stability of electron guiding as a function of drive parameters and electron energy has been studied. A comparison with numerical particle tracking simulations yields good qualitative agreement and provides a deeper understanding of the electron dynamics in the guiding potential. Furthermore, this thesis gives a detailed description of the design of the surface-electrode layout. This includes the development of an optimized coupling structure to inject electrons into the guide with minimum transverse excitation. I also discuss the extension of the current setup to longitudinal guide dimensions that are comparable to or larger than the wavelength of the drive signal. This is possible with a modified electrode layout featuring elevated signal conductors. Electron guiding in the field of a planar, microfabricated electrode layout allows the generation of versatile and finely structured guiding potentials. One example would be the realization of junctions that split and recombine a guided electron beam. Furthermore, it should be possible to prepare electrons in low-lying quantum mechanical

  12. A surface-electrode quadrupole guide for electrons

    International Nuclear Information System (INIS)

    Hoffrogge, Johannes Philipp

    2012-01-01

    This thesis reports on the design and first experimental realization of a surface-electrode quadrupole guide for free electrons. The guide is based on a miniaturized, planar electrode layout and is driven at microwave frequencies. It confines electrons in the near-field of the microwave excitation, where strong electric field gradients can be generated without resorting to resonating structures or exceptionally high drive powers. The use of chip-based electrode geometries allows the realization of versatile, microstructured potentials with the perspective of novel quantum experiments with guided electrons. I present the design, construction and operation of an experiment that demonstrates electron confinement in a planar quadrupole guide for the first time. To this end, electrons with kinetic energies from one to ten electron-volts are guided along a curved electrode geometry. The stability of electron guiding as a function of drive parameters and electron energy has been studied. A comparison with numerical particle tracking simulations yields good qualitative agreement and provides a deeper understanding of the electron dynamics in the guiding potential. Furthermore, this thesis gives a detailed description of the design of the surface-electrode layout. This includes the development of an optimized coupling structure to inject electrons into the guide with minimum transverse excitation. I also discuss the extension of the current setup to longitudinal guide dimensions that are comparable to or larger than the wavelength of the drive signal. This is possible with a modified electrode layout featuring elevated signal conductors. Electron guiding in the field of a planar, microfabricated electrode layout allows the generation of versatile and finely structured guiding potentials. One example would be the realization of junctions that split and recombine a guided electron beam. Furthermore, it should be possible to prepare electrons in low-lying quantum mechanical

  13. Physicochemical properties of concentrated Martian surface waters

    Science.gov (United States)

    Tosca, Nicholas J.; McLennan, Scott M.; Lamb, Michael P.; Grotzinger, John P.

    2011-05-01

    Understanding the processes controlling chemical sedimentation is an important step in deciphering paleoclimatic conditions from the rock records preserved on both Earth and Mars. Clear evidence for subaqueous sedimentation at Meridiani Planum, widespread saline mineral deposits in the Valles Marineris region, and the possible role of saline waters in forming recent geomorphologic features all underscore the need to understand the physical properties of highly concentrated solutions on Mars in addition to, and as a function of, their distinct chemistry. Using thermodynamic models predicting saline mineral solubility, we generate likely brine compositions ranging from bicarbonate-dominated to sulfate-dominated and predict their saline mineralogy. For each brine composition, we then estimate a number of thermal, transport, and colligative properties using established models that have been developed for highly concentrated multicomponent electrolyte solutions. The available experimental data and theoretical models that allow estimation of these physicochemical properties encompass, for the most part, much of the anticipated variation in chemistry for likely Martian brines. These estimates allow significant progress in building a detailed analysis of physical sedimentation at the ancient Martian surface and allow more accurate predictions of thermal behavior and the diffusive transport of matter through chemically distinct solutions under comparatively nonstandard conditions.

  14. Electronic, thermal and mechanical properties of carbon nanotubes.

    Science.gov (United States)

    Dresselhaus, M S; Dresselhaus, G; Charlier, J C; Hernández, E

    2004-10-15

    A review of the electronic, thermal and mechanical properties of nanotubes is presented, with particular reference to properties that differ from those of the bulk counterparts and to potential applications that might result from the special structure and properties of nanotubes. Both experimental and theoretical aspects of these topics are reviewed.

  15. Reaction Kinetic Parameters and Surface Thermodynamic Properties of Cu2O Nanocubes

    Directory of Open Access Journals (Sweden)

    Xingxing Li

    2015-07-01

    Full Text Available Cuprous oxide (Cu2O nanocubes were synthesized by reducing Cu(OH2 in the presence of sodium citrate at room temperature. The samples were characterized in detail by field-emission scanning electron microscopy, transmission electron microscopy, high-resolution transmission electron microscopy, X-ray powder diffraction, and N2 absorption (BET specific surface area. The equations for acquiring reaction kinetic parameters and surface thermodynamic properties of Cu2O nanocubes were deduced by establishment of the relations between thermodynamic functions of Cu2O nanocubes and these of the bulk Cu2O. Combined with thermochemical cycle, transition state theory, basic theory of chemical thermodynamics, and in situ microcalorimetry, reaction kinetic parameters, specific surface enthalpy, specific surface Gibbs free energy, and specific surface entropy of Cu2O nanocubes were successfully determined. We also introduced a universal route for gaining reaction kinetic parameters and surface thermodynamic properties of nanomaterials.

  16. Structure, electronic properties, and aggregation behavior of hydroxylated carbon nanotubes.

    Science.gov (United States)

    López-Oyama, A B; Silva-Molina, R A; Ruíz-García, J; Gámez-Corrales, R; Guirado-López, R A

    2014-11-07

    We present a combined experimental and theoretical study to analyze the structure, electronic properties, and aggregation behavior of hydroxylated multiwalled carbon nanotubes (OH-MWCNT). Our MWCNTs have average diameters of ~2 nm, lengths of approximately 100-300 nm, and a hydroxyl surface coverage θ~0.1. When deposited on the air/water interface the OH-MWCNTs are partially soluble and the floating units interact and link with each other forming extended foam-like carbon networks. Surface pressure-area isotherms of the nanotube films are performed using the Langmuir balance method at different equilibration times. The films are transferred into a mica substrate and atomic force microscopy images show that the foam like structure is preserved and reveals fine details of their microstructure. Density functional theory calculations performed on model hydroxylated carbon nanotubes show that low energy atomic configurations are found when the OH groups form molecular islands on the nanotube's surface. This patchy behavior for the OH species is expected to produce nanotubes having reduced wettabilities, in line with experimental observations. OH doping yields nanotubes having small HOMO-LUMO energy gaps and generates a nanotube → OH direction for the charge transfer leading to the existence of more hole carriers in the structures. Our synthesized OH-MWCNTs might have promising applications.

  17. Localized electronic states at grain boundaries on the surface of graphene and graphite

    DEFF Research Database (Denmark)

    Luican-Mayer, Adina; Barrios-Vargas, Jose E.; Falkenberg, Jesper Toft

    2016-01-01

    morphology affects the electronic properties is crucial for the development of applications such as flexible electronics, energy harvesting devices or sensors. We here report on atomic scale characterization of several GBs and on the structural-dependence of the localized electronic states in their vicinity....... Using low temperature scanning tunneling microscopy and spectroscopy, together with tight binding and ab initio numerical simulations we explore GBs on the surface of graphite and elucidate the interconnection between the local density of states and their atomic structure. We show that the electronic......ecent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties of the material. Understanding how the polycrystalline...

  18. Electronic collective modes and instabilities on semiconductor surfaces. I

    International Nuclear Information System (INIS)

    Muramatsu, A.; Hanke, W.

    1984-01-01

    A Green's-function theory of electronic collective modes is presented which leads to a practical scheme for a microscopic determination of surface elementary excitations in conducting as well as nonconducting solids. Particular emphasis is placed on semiconductor surfaces where the jellium approximation is not valid, due to the importance of density fluctuations on a microscopic scale (reflected in the local-field effects). Starting from the Bethe-Salpeter equation for the two-particle Green's function of the surface system, an equation of motion for the electron-hole pair is obtained. Its solutions determine the energy spectra, lifetimes, and amplitudes of the surface elementary excitations, i.e., surface plasmons, excitons, polaritons, and magnons. Exchange and correlation effects are taken into account through the random-phase and time-dependent Hartree-Fock (screened electron-hole attraction) approximations. The formalism is applied to the study of electronic (charge- and spin-density) instabilities at covalent semiconductor surfaces. Quantitative calculations for an eight-layer Si(111) slab display an instability of the ideal paramagnetic surface with respect to spin-density waves with wavelength nearly corresponding to (2 x 1) and (7 x 7) superstructures

  19. Surface sensitization mechanism on negative electron affinity p-GaN nanowires

    Science.gov (United States)

    Diao, Yu; Liu, Lei; Xia, Sihao; Feng, Shu; Lu, Feifei

    2018-03-01

    The surface sensitization is the key to prepare negative electron affinity photocathode. The thesis emphasizes on the study of surface sensitization mechanism of p-type doping GaN nanowires utilizing first principles based on density function theory. The adsorption energy, work function, dipole moment, geometry structure, electronic structure and optical properties of Mg-doped GaN nanowires surfaces with various coverages of Cs atoms are investigated. The GaN nanowire with Mg doped in core position is taken as the sensitization base. At the initial stage of sensitization, the best adsorption site for Cs atom on GaN nanowire surface is BN, the bridge site of two adjacent N atoms. Surface sensitization generates a p-type internal surface with an n-type surface state, introducing a band bending region which can help reduce surface barrier and work function. With increasing Cs coverage, work functions decrease monotonously and the "Cs-kill" phenomenon disappears. For Cs coverage of 0.75 ML and 1 ML, the corresponding sensitization systems reach negative electron affinity state. Through surface sensitization, the absorption curves are red shifted and the absorption coefficient is cut down. All theoretical calculations can guide the design of negative electron affinity Mg doped GaN nanowires photocathode.

  20. Yttrium ion implantation on the surface properties of magnesium

    International Nuclear Information System (INIS)

    Wang, X.M.; Zeng, X.Q.; Wu, G.S.; Yao, S.S.

    2006-01-01

    Owing to their excellent physical and mechanical properties, magnesium and its alloys are receiving more attention. However, their application has been limited to the high reactivity and the poor corrosion resistance. The aim of the study was to investigate the beneficial effects of ion-implanted yttrium using a MEVVA ion implanter on the surface properties of pure magnesium. Isothermal oxidation tests in pure O 2 at 673 and 773 K up to 90 min indicated that the oxidation resistance of magnesium had been significantly improved. Surface morphology of the oxide scale was analyzed using scanning electron microscope (SEM). Auger electron spectroscopy (AES) and X-ray diffraction (XRD) analyses indicated that the implanted layer was mainly composed of MgO and Y 2 O 3 , and the implanted layer with a duplex structure could decrease the inward diffusion of oxygen and reduce the outward diffusion of Mg 2+ , which led to improving the oxidation resistance of magnesium. Potentiodynamic polarization curves were used to evaluate the corrosion resistance of the implanted magnesium. The results show yttrium implantation could enhance the corrosion resistance of implanted magnesium compared with that of pure magnesium

  1. Properties that influence the specific surface areas of carbon nanotubes and nanofibers.

    Science.gov (United States)

    Birch, M Eileen; Ruda-Eberenz, Toni A; Chai, Ming; Andrews, Ronnee; Hatfield, Randal L

    2013-11-01

    Commercially available carbon nanotubes and nanofibers were analyzed to examine possible relationships between their Brunauer-Emmett-Teller specific surface areas (SSAs) and their physical and chemical properties. Properties found to influence surface area were number of walls/diameter, impurities, and surface functionalization with hydroxyl and carboxyl groups. Characterization by electron microscopy, energy-dispersive X-ray spectrometry, thermogravimetric analysis, and elemental analysis indicates that SSA can provide insight on carbon nanomaterials properties, which can differ vastly depending on synthesis parameters and post-production treatments. In this study, how different properties may influence surface area is discussed. The materials examined have a wide range of surface areas. The measured surface areas differed from product specifications, to varying degrees, and between similar products. Findings emphasize the multiple factors that influence surface area and mark its utility in carbon nanomaterial characterization, a prerequisite to understanding their potential applications and toxicities. Implications for occupational monitoring are discussed.

  2. Secondary electron emission from rough metal surfaces: a multi-generation model

    International Nuclear Information System (INIS)

    Cao, Meng; Zhang, Na; Wang, Fang; Hu, Tian-Cun; Cui, Wan-Zhao

    2015-01-01

    We develop a multi-generation model to examine secondary electron emission (SEE) from a rough metal surface. In this model, the traces of both primary electrons (PEs) and secondary electrons (SEs) are tracked by combining the electron scattering in the material and the multi-interaction with the rough surface. The effective secondary electron emission yield (SEY) is then obtained from the final states of the multi-generation SEs. Using this model, the SEE properties of the surfaces with rectangular and triangular grooves have been examined. We find that a rectangular groove can be used for effective SEE suppression. For a triangular groove, the criterion of SEY enhancement/suppression has been achieved, indicating that a small groove angle is required for effective SEE suppression, especially for a high PE energy. Furthermore, the SEE properties for some random rough surfaces are examined and some preliminary results are presented. Accordingly, our model and results could provide a powerful tool to give a comprehensive insight into the SEE of rough metal surfaces. (paper)

  3. New electron-ion-plasma equipment for modification of materials and products surface

    International Nuclear Information System (INIS)

    Koval', N.N.

    2013-01-01

    Electron-ion-plasma treatment of materials and products, including surface clearing and activation, formation surface layers with changed chemical and phase structure, increased hardness and corrosion resistance; deposition of various functional coatings, has received a wide distribution in a science and industry. Widespread methods of ion-plasma modification of material and product surfaces are ion etching and activation, ion-plasma nitriding, arc or magnetron deposition of functional coatings, including nanostructured. The combination of above methods of surface modification allows essentially to improve exploitation properties of treated products and to optimize the characteristics of modified surfaces for concrete final requirements. For the purpose of a combination of various methods of ion-plasma treatment in a single work cycle at Institute of High Current Electronics of SB RAS (IHCE SB RAS) specialized technological equipment 'DUET', 'TRIO' and 'QUADRO' and 'KVINTA' have been developed. This equipment allow generating uniform low-temperature gas plasma at pressures of (0.1-1) Pa with concentration of (10 9 -10 11 ) cm -3 in volume of (0.1-1) m 3 . In the installations consistent realization of several various operations of materials and products treatment in a single work cycle is possible. The operations are preliminary heating and degassing, ion clearing, etching and activation of materials and products surface by plasma of arc discharges; chemicothermal treatment (nitriding) for formation of diffusion layer on a surface of treated sample using plasma of nonself-sustained low-pressure arc discharge; deposition of single- or multilayered superhard (≥40 GPa) nanocrystalline coatings on the basis of pure metals or their compounds (nitrides, carbides, carbonitrides) by the arc plasma-assisted method. For realization of the modes all installations are equipped by original sources of gas and metal plasma. Besides, in

  4. Influence of surface activated carbon nano fibres on mechanical properties of poly ether ketone (PEK)

    Science.gov (United States)

    Ajeesh, G.; Bhowmik, S.; Sivakumar, V.; Varshney, L.

    2017-05-01

    This investigation highlights different surface functionalization processes of Carbon Nano Fibres (CNF’s) and their effects on mechanical properties of Polyetherketone (PEK) nano composite. Surfaces of CNF’s were modified by low pressure plasma process. There is a significant change in physico-chemical characteristics of CNF’s after low plasma treatment as evident from Transmission Electron Microscopy (TEM) and Fourier Transform infrared Spectroscopic (FTIR) studies. Significant modification in surface morphology and oxygen functionalities are observed as a result of surface modification. There is a significant increase in mechanical properties of high performance polymeric nano composites when surface functionalized CNF’s are dispersed in polymeric matrix.

  5. New aspects of electronic excitations at the bismuth surface: Topology, thermalization and coupling to coherent phonons

    Energy Technology Data Exchange (ETDEWEB)

    Perfetti, L., E-mail: luca.perfetti@polytechnique.edu [Laboratoire des Solides Irradiés, Ecole Polytechnique – CEA/DSM – CNRS UMR 7642, 91128 Palaiseau (France); Faure, J. [Laboratoire d’Optique Appliquée, Ecole Polytechnique – ENSTA – CNRS UMR 7639, 91761 Palaiseau (France); Papalazarou, E.; Mauchain, J.; Marsi, M.; Goerbig, M.O. [Laboratoire de Physique des Solides, CNRS UMR 8502, Université Paris-Sud, F-91405 Orsay (France); Taleb-Ibrahimi, A.; Ohtsubo, Y. [Synchrotron SOLEIL, Saint-Aubin-BP 48, F-91192 Gif sur Yvette (France)

    2015-05-15

    We review measurements of angle and time resolved photoelectron spectroscopy on the surface states of the Bi(1 1 1) surface. The work covers several aspects of these surface states, discussing the topological properties, the strong anisotropy of the spin–orbit splitting and the dynamical relaxation of photoexcited electrons. Since time resolved experiments disentagle interaction processes in real time, the reported data offer a novel perspective on the motion of charge carriers in surface states and will serve as an unuseful reference for other systems with strong spin–orbit coupling.

  6. Treatment of surfaces with low-energy electrons

    Energy Technology Data Exchange (ETDEWEB)

    Frank, L., E-mail: ludek@isibrno.cz [Institute of Scientific Instruments of the CAS, v.v.i., Královopolská 147, 61264 Brno (Czech Republic); Mikmeková, E. [Institute of Scientific Instruments of the CAS, v.v.i., Královopolská 147, 61264 Brno (Czech Republic); FEI Company, Achtseweg Noord 5, 5651 GG Eindhoven (Netherlands); Lejeune, M. [LPMC – Faculte des Sciences d’Amiens, Universite de Picardie Jules Verne, 33 rue Saint Leu, 80039 Amiens Cedex 2 (France)

    2017-06-15

    Highlights: • Using proper irradiation parameters, adsorbed hydrocarbons are released from surfaces. • Slow electrons remove hydrocarbons instead of depositing carbon. • Prolonged irradiation with very slow electrons does not create defects in graphene. - Abstract: Electron-beam-induced deposition of various materials from suitable precursors has represented an established branch of nanotechnology for more than a decade. A specific alternative is carbon deposition on the basis of hydrocarbons as precursors that has been applied to grow various nanostructures including masks for subsequent technological steps. Our area of study was unintentional electron-beam-induced carbon deposition from spontaneously adsorbed hydrocarbon molecules. This process traditionally constitutes a challenge for scanning electron microscopy practice preventing one from performing any true surface studies outside an ultrahigh vacuum and without in-situ cleaning of samples, and also jeopardising other electron-optical devices such as electron beam lithographs. Here we show that when reducing the energy of irradiating electrons sufficiently, the e-beam-induced deposition can be converted to e-beam-induced release causing desorption of hydrocarbons and ultimate cleaning of surfaces in both an ultrahigh and a standard high vacuum. Using series of experiments with graphene samples, we demonstrate fundamental features of e-beam-induced desorption and present results of checks for possible radiation damage using Raman spectroscopy that led to optimisation of the electron energy for damage-free cleaning. The method of preventing carbon contamination described here paves the way for greatly enhanced surface sensitivity of imaging and substantially reduced demands on vacuum systems for nanotechnological applications.

  7. Electronic structure and properties of hydroxyalkyl radicals

    International Nuclear Information System (INIS)

    Kosobutskij, V.S.; Majboroda, V.D.; Petryaev, E.P.

    1989-01-01

    Quantum-chemical calculation using the MNDo method of hydroxymethyl and hydroxyethyl radicals and corresponding anion-radicals is made. Electron structure of radical particles differs considerably from the structure of initial alcohols. From the viewpoint of perturbation theory of molecular orbitals it is shown that noncoupled electron in hydroxyalkyl radicals and radical-anions occupies the loosening orbital. For this reason the above-mentioned particles easily enter the reactions of electron transfer on the acceptor and are not active in reactions of break-off and addition via binary bond. Theoretical concepts are confirmed by experimental data, obtained when studying gamma-radiolysis of methanol solution in water and in 5M NaOH aqueous solution (dose rate is 0.478 Gy/s, dose range is 0.796-4.293 kGy)

  8. A surface diffuse scattering model for the mobility of electrons in surface charge coupled devices

    International Nuclear Information System (INIS)

    Ionescu, M.

    1977-01-01

    An analytical model for the mobility of electrons in surface charge coupled devices is studied on the basis of the results previously obtained, considering a surface diffuse scattering; the importance of the results obtained for a better understanding of the influence of the fringing field in surface charge coupled devices is discussed. (author)

  9. Magnetic properties of Martian surface material

    Science.gov (United States)

    Hargraves, R. B.

    1984-01-01

    The hypothesis that the magnetic properties of the Martian surface material are due to the production of a magnetic phase in the clay mineral nontronite by transient shock heating is examined. In the course of the investigation a magnetic material is produced with rather unusual properties. Heating from 900 C to 1000 C, of natural samples of nontronite leads first to the production of what appears to be Si doped maghemite gamma (-Fe2O3). Although apparently metastable, the growth of gamma -Fe2O3 at these temprtures is unexpected, and its relative persistence of several hours at 1000 C is most surprising. Continued annealing of this material for longer periods promote the crystallization of alpha Fe2O3 and cristobalite (high temperature polymorph of SiO2). All available data correlate this new magnetic material with the cristobalite hence our naming it magnetic ferri cristobalite. Formation of this magnetic cristobalite, however, may require topotactic growth from a smectite precursor.

  10. Electronic properties of magnetically doped nanotubes

    Indian Academy of Sciences (India)

    Unknown

    body of publications since their discovery in 1991 (Iijima. 1991). Recent experimental (Lee et al 1997; Rao et al. 1997; Grigorian et al 1998a, b) and theoretical (Miya- moto et al 1995; Esfarjani et al 1999) studies on doping nanotubes focused on doping by alkali metal or halogene elements as electron donors or acceptors, ...

  11. Spectrum properties of electrons in solids

    International Nuclear Information System (INIS)

    Avron, J.

    1975-11-01

    The electron spectra in the one-particle Bloch model is discussed. The presence of hamiltonian bands is proved, especially for the Dirac and Schrodinger hamiltonians. The analyticity of the quasimomentum k is described as well as the stability of the bands in singular disturbances. (B.G.)

  12. Electronic properties of magnetically doped nanotubes

    Indian Academy of Sciences (India)

    Effect of doping of carbon nanotubes by magnetic transition metal atoms has been considered in this paper. In the case of semiconducting tubes, it was found that the system has zero magnetization, whereas in metallic tubes the valence electrons of the tube screen the magnetization of the dopants: the coupling to the tube ...

  13. Electron beam processed plasticized epoxy coatings for surface protection

    Energy Technology Data Exchange (ETDEWEB)

    Ibrahim, Mervat S. [National Center for Radiation Research and Technology, Nasr City (Egypt); Mohamed, Heba A., E-mail: hebaamohamed@gmail.com [National Research Center, Dokki (Egypt); Kandile, Nadia G. [University College for Girls, Ain Shams University (Egypt); Said, Hossam M.; Mohamed, Issa M. [National Center for Radiation Research and Technology, Nasr City (Egypt)

    2011-10-17

    Highlights: {center_dot} Coating formulations with EA 70%, HD 20%, and castor oil 10% under 1 Mrad pass{sup -1} irradiation dose showed the best adhesion and passed bending tests. {center_dot} The prepared EP-SF-An adduct improve anti-corrosion properties of coatings without any significant effect on physical, mechanical and chemical properties of the cured film. The optimum amount of aniline adduct as corrosion inhibitor was found to be 0.4 g for 100 g of coating formulation. {center_dot} The corrosion inhibition efficiency of the prepared adduct competed the commercial efficiency. - Abstract: Epoxy acrylate oligomer (EA) was plasticized by adding different plasticizers such as epoxidized soybean oil, glycerol and castor oil and cured by electron beam (EB). Different irradiation doses (1, 2.5 and 5 Mrad pass{sup -1}) were used in the curing process. The effect of both different irradiation doses and plasticizers on the end use performance properties of epoxy acrylate coating namely, pencil hardness, bending test, adhesion test, acid and alkali resistance test were studied. It was observed that incorporation of castor oil in epoxy acrylate diluted by 1,6-hexanediol diacrylate (HD) monomer with a ratio (EA 70%, HD 20%, castor oil 10%) under 1 Mrad pass{sup -1} irradiation dose improved the physical, chemical and mechanical properties of cured films than the other plasticizer. Sunflower free fatty acid was epoxidized in situ under well established conditions. The epoxidized sunflower free fatty acids (ESFA) were subjected to react with aniline in sealed ampoules under inert atmosphere at 140 deg. C. The produced adducts were added at different concentrations to epoxy acrylate coatings under certain EB irradiation dose and then evaluated as corrosion inhibitors for carbon steel surfaces in terms of weight loss measurements and corrosion resistance tests. It was found that, addition of 0.4 g of aniline adduct to 100 g epoxy acrylate formula may give the best corrosion

  14. Electronic properties and Compton scattering studies of monoclinic tungsten dioxide

    International Nuclear Information System (INIS)

    Heda, N.L.; Ahuja, Ushma

    2015-01-01

    We present the first ever Compton profile measurement of WO 2 using a 20 Ci 137 Cs γ-ray source. The experimental data have been used to test different approximations of density functional theory in linear combination of atomic orbitals (LCAO) scheme. It is found that theoretical Compton profile deduced using generalized gradient approximation (GGA) gives a better agreement than local density approximation and second order GGA. The computed energy bands, density of states and Mulliken's populations (MP) data confirm a metal-like behavior of WO 2 . The electronic properties calculated using LCAO approach are also compared with those obtained using full potential linearized augmented plane wave method. The nature of bonding in WO 2 is also compared with isoelectronic WX 2 (X=S, Se) compounds in terms of equal-valence-electron-density profiles and MP data, which suggest an increase in ionic character in the order WSe 2 →WS 2 →WO 2 . - Highlights: • Presented first-ever Compton profile (CP) measurements on WO 2 . • Analyzed CP data in terms of LCAO–DFT calculations. • Discussed energy band, DOS and Mulliken's population. • Discussed equally scaled CPs and bonding of isoelectronic WO 2 , WS 2 and WSe 2 . • Reported metallic character and Fermi surface topology of WO 2

  15. Size-dependent electronic properties of metal nanostructures

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. Size-dependent electronic properties of metal nanostructures. G.U. Kulkarni. Chemistry and Physics of Materials Unit. Jawaharlal Nehru Centre for Advanced Scientific Research. Bangalore, India. kulkarni@jncasr.ac.in.

  16. Electrical properties of irradiated PVA film by using ion/electron beam

    Science.gov (United States)

    Abdelrahman, M. M.; Osman, M.; Hashhash, A.

    2016-02-01

    Ion/electron beam bombardment has shown great potential for improving the surface properties of polymers. Low-energy charged (ion/electron) beam irradiation of polymers is a good technique to modify properties such as electrical conductivity, structural behavior, and their mechanical properties. This paper reports on the effect of nitrogen and electron beam irradiation on the electrical properties of polyvinyl alcohol (PVA) films. PVA films of 4 mm were exposed to a charged (ion/electron) beam for different treatment times (15, 30, and 60 minutes); the beam was produced from a dual beam source using nitrogen gas with the other ion/electron source parameters optimized. The dielectric loss tangent tan δ , electrical conductivity σ , and dielectric constant ɛ ^' } in the frequency range 100 Hz-100 kHz were measured at room temperature. The variation of dielectric constant and loss tangent as a function of frequency was also studied at room temperature. The dielectric constant was found to be strongly dependent on frequency for both ion and electron beam irradiation doses. The real (ɛ ^' }) and imaginary (ɛ ^' ' }) parts of the dielectric constant decreased with frequency for all irradiated and non-irradiated samples. The AC conductivity showed an increase with frequency for all samples under the influence of both ion and electron irradiation for different times. Photoluminescence (PL) spectral changes were also studied. The formation of clusters and defects (which serve as non-radiative centers on the polymer surface) is confirmed by the decrease in the PL intensity.

  17. Mechanical properties and surface characteristics of three archwire alloys.

    Science.gov (United States)

    Krishnan, Vinod; Kumar, K Jyothindra

    2004-12-01

    Recent developments in material science have presented newer archwire materials as well as improvements in the properties of existing ones. Proper selection and understanding of the biomechanical requirement of each case requires proper characterization studies on archwire alloys. The present study characterizes and compares three orthodontic archwire alloys, stainless steel, beta titanium alloy (TMA), and a newly introduced titanium alloy (TiMolium), for the parameters (1) ultimate tensile strength (UTS), 0.02% offset yield strength (YS), and modulus of elasticity (E); (2) load deflection characteristics; (3) frictional properties; (4) surface characteristics and (5) elemental analysis for TiMolium. Seven specimens of each archwire alloy were used for evaluating each parameter. An instron universal testing machine was used for tensile testing, three-point bend testing, and evaluation of frictional characteristics. Scanning electron microscope was used for surface evaluation and X-ray fluorescence for elemental analysis of TiMolium wire specimens. Stainless steel was the strongest archwire alloy with high UTS, E, 0.02% offset YS, and less friction at the archwire-bracket interface. TMA wires exhibited better load deflection characteristics with less stiffness than the other two wires. The surface of TMA appeared rough and exhibited very high values for friction at the archwire-bracket interface. TiMolium appeared to be an alpha-beta titanium alloy composed of titanium, aluminum, and vanadium and intermediate in nature for all the parameters evaluated.

  18. Synthesis, electronic and optical properties of Si nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Dinh, L.N.

    1996-09-01

    Silicon and silicon oxide nanostructures have been deposited on solid substrates, in an ultra high vacuum (UHV) chamber, by laser ablation or thermal vaporization. Laser ablation followed by substrate post annealing produced Si clusters with average size of a few nanometers, on highly oriented pyrolytic graphite (HOPG) surfaces. This technique, which is based on surface diffusion, is limited to the production of less than one layer of clusters on a given surface. The low coverage of Si clusters and the possibility of nonradiative decay of excitation in the Si cores to the HOPG substrates in these samples rendered them unsuitable for many optical measurements. Thermal vaporization of Si in an Ar buffer gas, on the contrary, yielded multilayer coverage of Si nanoclusters with a fairly narrow size distribution of about 2 nm, full width at half maximum (FWHM). As a result, further study was performed only on Si nanoclusters synthesized by thermal vaporization in a buffer gas. High resolution transmission electron microscopy (HRTEM) and X-ray diffraction (XRD) revealed that these nanoclusters were crystalline. However, during synthesis, if oxygen was the buffer gas, a network of amorphous Si oxide nanostructures (an-SiO{sub x}) with occasional embedded Si dots was formed. All samples showed strong infrared and/or visible photoluminescence (PL) with varying decay times from nanoseconds to microseconds depending on synthesis conditions. There were differences in PL spectra for hydrogen and oxygen passivated nc-Si, while many common PL properties between oxygen passivated nc-Si and an SiO{sub x} were observed. The observed experimental results can be best explained by a model involving absorption between quantum confined states in the Si cores and emission for which the decay times are very sensitive to surface and/or interface states.

  19. Structure, Electronic and Nonlinear Optical Properties of Furyloxazoles and Thienyloxazoles

    International Nuclear Information System (INIS)

    Dagli, Ozlem; Gok, Rabia; Bahat, Mehmet; Ozbay, Akif

    2016-01-01

    Geometry optimization, electronic and nonlinear optical properties of isomers of furyloxazole and thienyloxazole molecules are carried out at the B3LYP/6-311++G(2d,p) level. The conformational analysis of 12 compounds have been studied as a function of torsional angle between rings. Electronic and NLO properties such as dipole moment, energy gap, polarizability and first hyperpolarizability were also calculated. (paper)

  20. Enhanced Electron-Phonon Coupling at Metal Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Plummer, Ward E.

    2010-08-04

    The Born-Oppenheimer approximation (BOA) decouples electronic from nuclear motion, providing a focal point for most quantum mechanics textbooks. However, a multitude of important chemical, physical and biological phenomena are driven by violations of this approximation. Vibronic interactions are a necessary ingredient in any process that makes or breaks a covalent bond, for example, conventional catalysis or enzymatically delivered biological reactions. Metastable phenomena associated with defects and dopants in semiconductors, oxides, and glasses entail violation of the BOA. Charge exchange in inorganic polymers, organic slats and biological systems involves charge- induced distortions of the local structure. A classic example is conventional superconductivity, which is driven by the electron-lattice interaction. High-resolution angle-resolved photoemission experiments are yielding new insight into the microscopic origin of electron-phonon coupling (EPC) in anisotropic two-dimensional systems. Our recent surface phonon measurement on the surface of a high-Tc material clearly indicates an important momentum dependent EPC in these materials. In the last few years we have shifted our research focus from solely looking at electron phonon coupling to examining the structure/functionality relationship at the surface of complex transition metal compounds. The investigation on electron phonon coupling has allowed us to move to systems where there is coupling between the lattice, the electrons and the spin.

  1. ELECTRON AVALANCHE MODEL OF DIELECTRIC-VACUUM SURFACE BREAKDOWN

    Energy Technology Data Exchange (ETDEWEB)

    Lauer, E J

    2007-02-21

    The model assumes that an 'initiating event' results in positive ions on the surface near the anode and reverses the direction of the normal component of electric field so that electrons in vacuum are attracted to the dielectric locally. A sequence of surface electron avalanches progresses in steps from the anode to the cathode. For 200 kV across 1 cm, the spacing of avalanches is predicted to be about 13 microns. The time for avalanches to step from the anode to the cathode is predicted to be about a ns.

  2. The electronic properties of semiconductor quantum dots

    International Nuclear Information System (INIS)

    Barker, J.A.

    2000-10-01

    This work is an investigation into the electronic behaviour of semiconductor quantum dots, particularly self-assembled quantum dot arrays. Processor-efficient models are developed to describe the electronic structure of dots, deriving analytic formulae for the strain tensor, piezoelectric distribution and diffusion- induced evolution of the confinement potential, for dots of arbitrary initial shape and composition profile. These models are then applied to experimental data. Transitions due to individual quantum dots have a narrow linewidth as a result of their discrete density of states. By contrast, quantum dot arrays exhibit inhomogeneous broadening which is generally attributed to size variations between the individual dots in the ensemble. Interpreting the results of double resonance spectroscopy, it is seen that variation in the indium composition of the nominally InAs dots is also present. This result also explains the otherwise confusing relationship between the spread in the ground-state and excited-state transition energies. Careful analysis shows that, in addition to the variations in size and composition, some other as yet unidentified broadening mechanism must also be present. The influence of rapid thermal annealing on dot electronic structure is also considered, finding that the experimentally observed blue-shift and narrowing of the photoluminescence linewidth may both be explained in terms of normal In/Ga interdiffusion. InAs/GaAs self-assembled quantum dots are commonly assumed to have a pyramidal geometry, so that we would expect the energy separation of the ground-state electron and hole levels in the dot to be largest at a positive applied field. This should also be the case for any dot of uniform composition whose shape tapers inwards from base to top, counter to the results of experimental Stark-shift spectroscopy which show a peak transition energy at a negative applied field. It is demonstrated that this inversion of the ground state

  3. Electronic properties of topological insulator candidate CaAgAs

    Science.gov (United States)

    Nayak, Jayita; Kumar, Nitesh; Wu, Shu-Chun; Shekhar, Chandra; Fink, Jӧrg; Rienks, Emile D. L.; Fecher, Gerhard H.; Sun, Yan; Felser, Claudia

    2018-01-01

    The topological phases of matter provide the opportunity to observe many exotic properties, such as the existence of 2D topological surface states in the form of Dirac cones in topological insulators and chiral transport through the open Fermi arc in Weyl semimetals. However, these properties affect the transport characteristics and, therefore, may be useful for applications only if the topological phenomena occur near the Fermi level. CaAgAs is a promising candidate for which the ab initio calculations predict line-nodes at the Fermi energy. However, the compound transforms into a topological insulator on considering spin–orbit interaction. In this study, we investigated the electronic structure of CaAgAs with angle-resolved photoemission spectroscopy (ARPES), ab initio calculations, and transport measurements. The results from ARPES show that the bulk valence band crosses the Fermi energy at the Γ-point. The measured band dispersion matches the ab initio calculations closely when shifting the Fermi energy in the calculations by  ‑0.5 eV. The ARPES results are in good agreement with transport measurements, which show abundant p-type carriers.

  4. ELECTRONIC PUBLISHING AND THE EVOLVING INTERNATIONAL INTELLECTUAL PROPERTY REGIME

    OpenAIRE

    D. Langenberg

    2000-01-01

    As we leave the Industrial Age behind us and move into the Information Age, the transition from “bricks and mortar” commerce to electronic commerce and from paper to electronic publishing pose major challenges for international intellectual property regimes. Electronic commerce has taken off. Whatever concerns about consumer acceptance there were five years ago have given way to “click and mortar” business models where e-commerce has an established role complementing traditional commerce. The...

  5. Treatment of surfaces with low-energy electrons

    Czech Academy of Sciences Publication Activity Database

    Frank, Luděk; Mikmeková, Eliška; Lejeune, M.

    2017-01-01

    Roč. 407, JUN 15 (2017), s. 105-108 ISSN 0169-4332 R&D Projects: GA TA ČR(CZ) TE01020118; GA MŠk(CZ) LO1212; GA MŠk ED0017/01/01 Institutional support: RVO:68081731 Keywords : Low-energy electrons * Electron beam induced release * Graphene * Ultimate cleaning of surfaces Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering OBOR OECD: Nano-processes (applications on nano-scale) Impact factor: 3.387, year: 2016

  6. Electron transport properties of indium oxide - indium nitride metal-oxide-semiconductor heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Wang, C.Y.; Hauguth, S.; Polyakov, V.; Schwierz, F.; Cimalla, V.; Kups, T.; Himmerlich, M.; Schaefer, J.A.; Krischok, S.; Ambacher, O. [Institute of Micro- and Nanotechnologies, Technical University Ilmenau, 98684 Ilmenau (Germany); Morales, F.M.; Lozano, J.G.; Gonzalez, D. [Dpto. de Ciencia de los Materiales e Ingenieria Metalurgica y Quimica Inorganica, Universidad de Cadiz, 11510 Cadiz (Spain); Lebedev, V.

    2008-07-01

    The structural, chemical and electron transport properties of In{sub 2}O{sub 3}/InN heterostructures and oxidized InN epilayers are reported. It is shown that the accumulation of electrons at the InN surface can be manipulated by the formation of a thin surface oxide layer. The epitaxial In{sub 2}O{sub 3}/InN heterojunctions show an increase in the electron concentration due to the increasing band banding at the heterointerface. The oxidation of InN results in improved transport properties and in a reduction of the sheet carrier concentration of the InN epilayer very likely caused by a passivation of surface donors. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  7. Surface Relaxation and Electronic States of Pt(111) Surface with Varying Slab Thickness

    International Nuclear Information System (INIS)

    Kaushal, Ashok K.; Mullick, Shanta; Ahluwalia, P. K.

    2011-01-01

    Surface relaxation and electronic DOS's of Pt(111) surface have been studied with varying slab thickness using ab-initio SIESTA method. We found the expansion in the top layer and contraction in the subsurface layers of Pt(111) surface. Our results match with the experimental results. Also observing electronic density of states we found that as we increase the thickness of slab, the PDOS of Pt(111) surface goes towards the bulk density of states and Fermi energy shifts towards the bulk fermi energy.

  8. Observation of melt surface depressions during electron beam evaporation

    International Nuclear Information System (INIS)

    Ohba, Hironori; Shibata, Takemasa

    2000-08-01

    Depths of depressed surface of liquid gadolinium, cerium and copper during electron beam evaporation were measured by triangulation method using a CCD camera. The depression depths estimated from the balance of the vapor pressure and the hydrostatic pressure at the evaporation surface agreed with the measured values. The periodic fluctuation of atomic beam was observed when the depression of 3∼4 mm in depth was formed at the evaporation spot. (author)

  9. Temperature profiles on the gadolinium surface during electron beam evaporation

    International Nuclear Information System (INIS)

    Ohba, Hironori; Shibata, Takemasa

    1995-01-01

    The distributions of surface temperature of gadolinium in a water-cooled copper crucible during electron beam evaporation were measured by optical pyrometry. The surface temperatures were obtained from the radiation intensity ratio of the evaporating surface and a reference light source using Planck's law of radiation. The emitted radiation from the evaporating surface and a reference source was detected by a CCD sensor through a band pass filter of 650 nm. The measured surface temperature generally agreed with those estimated from the deposition rate and the data of the saturated vapor pressure. At high input powers, it was found that the measured value had small difference with the estimated one due to variation of the surface condition. (author)

  10. Surface free energy of ultra-high molecular weight polyethylene modified by electron and gamma irradiation

    International Nuclear Information System (INIS)

    Abdul-Kader, A.M.; Turos, A.; Radwan, R.M.; Kelany, A.M.

    2009-01-01

    Surface free energy of biocompatible polymers is important factor which affects the surface properties such as wetting, adhesion and biocompatibility. In the present work, the change in the surface free energy of ultra-high molecular weight polyethylene (UHMWPE) samples, which is produced by electron beam and gamma ray irradiation were, investigated. Mechanism of the changes in surface free energy induced by irradiations of doses ranging from 25 to 500 kGy was studied. FTIR technique was applied for sample analysis. Contact angle measurements showed that wettability and surface free energy of samples have increased with increasing the irradiation dose, where the values of droplet contact angle of the samples decrease gradually with increasing the radiation dose. The increase in the wettability and surface free energy of the irradiated samples are attributed to formation of hydrophilic groups on the polymer surface by the oxidation, which apparently occurs by exposure of irradiated samples to the air.

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

    DEFF Research Database (Denmark)

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

    2005-01-01

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

  12. Structure and thermodynamic properties of relativistic electron gases.

    Science.gov (United States)

    Liu, Yu; Wu, Jianzhong

    2014-07-01

    Relativistic effect is important in many quantum systems but theoretically complicated from both fundamental and practical perspectives. Herein we introduce an efficient computational procedure to predict the structure and energetic properties of relativistic quantum systems by mapping the Pauli principle into an effective pairwise-additive potential such that the properties of relativistic nonquantum systems can be readily predicted from conventional liquid-state methods. We applied our theoretical procedure to relativistic uniform electron gases and compared the pair correlation functions with those for systems of nonrelativistic electrons. A simple analytical expression has been developed to correlate the exchange-correlation free energy of relativistic uniform electron systems.

  13. Electronic and magnetic properties of ultrathin rhodium nanowires

    CERN Document Server

    Wang Bao Lin; Ren-Yun; Sun Hou Qian; Chen Xiao Shuang; Zhao Ji Jun

    2003-01-01

    The structures of ultrathin rhodium nanowires are studied using empirical molecular dynamics simulations with a genetic algorithm. Helical multishell cylindrical and pentagonal packing structures are found. The electronic and magnetic properties of the rhodium nanowires are calculated using an spd tight-binding Hamiltonian in the unrestricted Hartree-Fock approximation. The average magnetic moment and electronic density of states are obtained. Our results indicate that the electronic and magnetic properties of the rhodium nanowires depend not only on the size of the wire but also on the atomic structure. In particular, centred pentagonal and hexagonal structures can be unusually ferromagnetic.

  14. The interaction of swift electrons with surface excitations

    International Nuclear Information System (INIS)

    Ritchie, R.H.; Tennessee Univ., Knoxville, TN

    1992-01-01

    For many decades swift electrons have comprised a powerful tool for the study of the dynamical properties of condensed matter. The development of this technique has involved much important physics. Here we sketch the historical background of the field and some important developments in theory and experiment. Possible directions for future research are indicated

  15. Investigation of some properties of Nylon-6 surface treated by corona discharge in helium

    International Nuclear Information System (INIS)

    Dumitrascu, N.; Surdu, S.; Popa, Gh.; Raileanu, D.

    1996-01-01

    In this work an easy and less expensive method of treatment has been used by corona discharge. This allows to modify the surface properties and especially to improve the compatibility of polymers with biological tissue. The Nylon-6 as a test material was chosen. A scanning electron microscope to visualize the morphology of the morphology of the surface and an IR spectrophotometer able to identify the amide groups and other as well, have been used. Morphology of the treated surface by corona discharge emphasis an etching an etching and/or a crosslinking of amorphous domains, generally important to improve the properties as wetting, dyeing, adhesion, etc. Over all treated surface there is significant blood compatible properties without the need of heparinization of surface. The treated surface influences the biological behaviour of micro-organisms, respectively, that surface is a favourable medium for division of cells and may increase their lifetime. (authors)

  16. Experimental Investigation of Charging Properties of Interstellar Type Silica Dust Grains by Secondary Electron Emissions

    Science.gov (United States)

    Tankosic, D.; Abbas, M. M.

    2013-01-01

    The dust charging by electron impact is an important dust charging processes in astrophysical and planetary environments. Incident low energy electrons are reflected or stick to the grains charging the dust grains negatively. At sufficiently high energies electrons penetrate the grains, leading to excitation and emission of electrons referred to as secondary electron emission (SEE). Available classical theoretical models for calculations of SEE yields are generally applicable for neutral, planar, or bulk surfaces. These models, however, are not valid for calculations of the electron impact charging properties of electrostatically charged micron/submicron-size dust grains in astrophysical environments. Rigorous quantum mechanical models are not yet available, and the SEE yields have to be determined experimentally for development of more accurate models for charging of individual dust grains. At the present time, very limited experimental data are available for charging of individual micron-size dust grains, particularly for low energy electron impact. The experimental results on individual, positively charged, micron-size lunar dust grains levitated carried out by us in a unique facility at NASA-MSFC, based on an electrodynamic balance, indicate that the SEE by electron impact is a complex process. The electron impact may lead to charging or discharging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration (Abbas et al, 2010, 2012). In this paper, we discuss SEE charging properties of individual micron-size silica microspheres that are believed to be analogs of a class of interstellar dust grains. The measurements indicate charging of the 0.2m silica particles when exposed to 25 eV electron beams and discharging when exposed to higher energy electron beams. Relatively large size silica particles (5.2-6.82m) generally discharge to lower equilibrium potentials at both electron energies

  17. Variable electronic properties of lateral phosphorene-graphene heterostructures.

    Science.gov (United States)

    Tian, Xiaoqing; Liu, Lin; Du, Yu; Gu, Juan; Xu, Jian-Bin; Yakobson, Boris I

    2015-12-21

    Phosphorene and graphene have a tiny lattice mismatch along the armchair direction, which can result in an atomically sharp in-plane interface. The electronic properties of the lateral heterostructures of phosphorene/graphene are investigated by the first-principles method. Here, we demonstrate that the electronic properties of this type of heterostructure can be highly tunable by the quantum size effects and the externally applied electric field (Eext). At strong Eext, Dirac Fermions can be developed with Fermi velocities around one order smaller than that of graphene. Undoped and hydrogen doped configurations demonstrate three drastically different electronic phases, which reveal the strongly tunable potential of this type of heterostructure. Graphene is a naturally better electrode for phosphorene. The transport properties of two-probe devices of graphene/phosphorene/graphene exhibit tunnelling transport characteristics. Given these results, it is expected that in-plane heterostructures of phosphorene/graphene will present abundant opportunities for applications in optoelectronic and electronic devices.

  18. Electron at the Surface of Water: Dehydrated or Not?

    Czech Academy of Sciences Publication Activity Database

    Uhlig, Frank; Maršálek, Ondřej; Jungwirth, Pavel

    2013-01-01

    Roč. 4, č. 2 (2013), s. 338-343 ISSN 1948-7185 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : hydrated electron * surface solvation * ab initio molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 6.687, year: 2013

  19. Assessment of root surfaces of apicected teeth: A scanning electron ...

    African Journals Online (AJOL)

    Objectives: The aim of this study was to determine the apical surface characteristics and presence of dental cracks in single‑rooted premolars, resected 3.0 mm from the root apex, using the Er: YAG laser, tungsten carbide bur, and diamond‑coated tip, by scanning electron microscopy (SEM). Experimental design: Thirty ...

  20. Probing Anisotropic Surface Properties and Surface Forces of Fluorite Crystals.

    Science.gov (United States)

    Gao, Zhiyong; Xie, Lei; Cui, Xin; Hu, Yuehua; Sun, Wei; Zeng, Hongbo

    2018-02-20

    Fluorite is the most important mineral source for producing fluorine-based chemicals and materials in a wide range of engineering and technological applications. In this work, atomic force microscopy was employed, for the first time, to probe the surface interactions and adhesion energy of model oleic acid (a commonly used surface modification organics for fluorite) molecules on fluorite surfaces with different orientations in both air and aqueous solutions at different pH conditions. Fitted with the Derjaguin-Landau-Verwey-Overbeek theory, the force results during surface approaching demonstrate the anisotropy in the surface charge of different orientations, with the {111} surface exhibiting a higher magnitude of surface charge, which could be attributed to the difference in the atomic composition. The adhesion measured during surface retraction shows that model oleic acid molecules have a stronger adhesion with the {100} surface than with the {111} surface in both air and aqueous solutions. The anisotropic adhesion energy was analyzed in relation to the surface atom (especially calcium) activity, which was supported by the surface free energy results calculated based on a three-probe-liquid method. Each calcium atom on the {100} surface with four dangling bonds is more active than the calcium atom on the {111} surface with only one dangling bond, supported by a larger value of the Lewis acid component for the {100} surface. The model oleic acid molecules present in the ionic form at pH 9 exhibit a higher adhesion energy with fluorite surfaces as compared to their molecular form at pH 6, which was related to the surface activity of different forms. The adhesion energy measured in solution is much lower than that in air, indicating that the solvent exerts an important influence on the interactions of organic molecules with mineral surfaces. The results provide useful information on the fundamental understanding of surface interactions and adhesion energy of organic

  1. Electronic and ground state properties of ThTe

    Energy Technology Data Exchange (ETDEWEB)

    Bhardwaj, Purvee, E-mail: purveebhardwaj@gmail.com; Singh, Sadhna, E-mail: drsadhna100@gmail.com [High Pressure Research Lab. Department of Physics Barkatullah University, Bhopal (MP) 462026 (India)

    2016-05-06

    The electronic properties of ThTe in cesium chloride (CsCl, B2) structure are investigated in the present paper. To study the ground state properties of thorium chalcogenide, the first principle calculations have been calculated. The bulk properties, including lattice constant, bulk modulus and its pressure derivative are obtained. The calculated equilibrium structural parameters are in good agreement with the available experimental and theoretical results.

  2. Electron capture by highly charged ions from surfaces and gases

    Energy Technology Data Exchange (ETDEWEB)

    Allen, F.

    2008-01-11

    In this study highly charged ions produced in Electron Beam Ion Traps are used to investigate electron capture from surfaces and gases. The experiments with gas targets focus on spectroscopic measurements of the K-shell x-rays emitted at the end of radiative cascades following electron capture into Rydberg states of Ar{sup 17+} and Ar{sup 18+} ions as a function of collision energy. The ions are extracted from an Electron Beam Ion Trap at an energy of 2 keVu{sup -1}, charge-selected and then decelerated down to 5 eVu{sup -1} for interaction with an argon gas target. For decreasing collision energies a shift to electron capture into low orbital angular momentum capture states is observed. Comparative measurements of the K-shell x-ray emission following electron capture by Ar{sup 17+} and Ar{sup 18+} ions from background gas in the trap are made and a discrepancy in the results compared with those from the extraction experiments is found. Possible explanations are discussed. For the investigation of electron capture from surfaces, highly charged ions are extracted from an Electron Beam Ion Trap at energies of 2 to 3 keVu{sup -1}, charge-selected and directed onto targets comprising arrays of nanoscale apertures in silicon nitride membranes. The highly charged ions implemented are Ar{sup 16+} and Xe{sup 44+} and the aperture targets are formed by focused ion beam drilling in combination with ion beam assisted thin film deposition, achieving hole diameters of 50 to 300 nm and aspect ratios of 1:5 to 3:2. After transport through the nanoscale apertures the ions pass through an electrostatic charge state analyzer and are detected. The percentage of electron capture from the aperture walls is found to be much lower than model predictions and the results are discussed in terms of a capillary guiding mechanism. (orig.)

  3. Determining Surface Material Properties Using Satellite Imaging

    Science.gov (United States)

    Gloudeman, C.; Gerace, A. D.

    2017-12-01

    Knowledge of soil moisture content is necessary for drought monitoring, crop irrigation, and water runoff. Remote sensing techniques provide a more efficient alternative to traditional field measurements for determining soil moisture content. Thermal infrared sensors from Landsat, MODIS Aqua & Terra, and AVHRR MetOp A & B satellites were used to find thermal inertia, which is highly correlated with soil moisture. A diurnal cycle is converted from band effective radiance to Land Surface Temperature (LST) using Planck's Law for blackbody radiation and a modified split-window algorithm. The THERM model for finding expected LST is then used to determine the material properties. A second approach was used to calculate apparent thermal inertia and soil moisture content from day/ night pairs of LST. For this method, only the MODIS Aqua LST product was used.To this end, we have observed clear differences in moisture between areas of vegetation and sand and between different crop fields. Our results indicate that matching the observed data with the THERM model could be improved with increased satellite measurements.

  4. Surface morphology and electronic structure of halogen etched InAs (1 1 1)

    Energy Technology Data Exchange (ETDEWEB)

    Eassa, N., E-mail: nashwa.eassa@nmmu.ac.za [Department of Physics, Nelson Mandela Metropolitan University, P.O. Box 77000, Port Elizabeth 6031 (South Africa); Murape, D.M. [Department of Physics, Nelson Mandela Metropolitan University, P.O. Box 77000, Port Elizabeth 6031 (South Africa); Betz, R. [Department of Chemistry, Nelson Mandela Metropolitan University (South Africa); Neethling, J.H.; Venter, A.; Botha, J.R. [Department of Physics, Nelson Mandela Metropolitan University, P.O. Box 77000, Port Elizabeth 6031 (South Africa)

    2012-05-15

    The reaction of halogen-based etchants with n-InAs (1 1 1)A and the resulting surface morphology and surface electronic structure are investigated using field emission scanning electron microscopy and Raman spectroscopy. Using the intensity ratio of the unscreened longitudinal optical (LO) phonon to the transverse optical (TO) phonon in the Raman spectrum, a significant reduction in band bending is deduced after exposure of the InAs surface to HCl:H{sub 2}O, Br-methanol and I-ethanol for moderate times and concentrations. These procedures also lead to smooth and defect-free InAs surfaces. The improvements in surface properties are reversed, however, if the concentrations of the etchants are increased or the etch time is too long. In the worst cases, pit formation and inverted pyramids with {l_brace}1 1 1{r_brace} side facets are observed. The influence of the etchant concentration and etch time on the morphological and electronic properties of the etched surfaces is reported.

  5. Nano-diamonds surface modifications: understanding of electron exchange mechanisms and evidence of a therapeutic effect

    International Nuclear Information System (INIS)

    Petit, Tristan

    2013-01-01

    In this thesis, a therapeutic effect of nano-diamonds (NDs) has been evidenced by investigating the role of NDs surface chemistry on their electronic properties. More precisely, the generation of reactive oxygen species from detonation NDs under ionizing radiation, which could improve current radiotherapy treatments, has been demonstrated. To this end, surface treatments facilitating electron transfer from NDs to their environment, namely hydrogenation and surface graphitization, were developed. Experimental conditions ensuring an efficient hydrogenation by hydrogen plasma were determined under ultrahigh vacuum, before being used to prepare large quantities of NDs in powder phase. A similar procedure was applied to the surface graphitization of NDs, performed by annealing under vacuum at high temperature. The impact of such surface treatments on the electronic interaction properties of NDs has been investigated under ambient air and after dispersion in water. These surface treatments induce a positive Zeta potential to NDs in water, which origin has been discussed. Finally, their interactions with human tumor cells were observed. Radiosensitization of tumor cells using NDs under gamma irradiation was demonstrated, opening new perspectives for NDs in nano-medicine. (author) [fr

  6. Studies on electronic structure of GaN(0001) surface

    CERN Document Server

    Xie Chang Kun; Xu Fa Qiang; Deng Rui; Liu Feng; Yibulaxin, K

    2002-01-01

    An electronic structure investigation on GaN(0001) is reported. The authors employ a full-potential linearized augmented plane-wave (FPLAPW) approach to calculate the partial density of state, which is in agreement with previous experimental results. The effects of the Ga3d semi-core levels on the electronic structure of GaN are discussed. The valence-electronic structure of the wurtzite GaN(0001) surface is investigated using synchrotron radiation excited angle-resolved photoemission spectroscopy. The bulk bands dispersion along GAMMA A direction in the Brillouin zones is measured using normal-emission spectra by changing photon-energy. The band structure derived from authors' experimental data is compared well with the results of authors' FPLAPW calculation. Furthermore, off-normal emission spectra are also measured along the GAMMA K and GAMMA M directions. Two surface states are identified, and their dispersions are characterized

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

    Science.gov (United States)

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

    2017-09-01

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

  8. Excess electrons at anatase TiO2 surfaces and interfaces: insights from first principles simulations

    Science.gov (United States)

    Selçuk, Sencer; Selloni, Annabella

    2017-07-01

    TiO2 is an important technological material with widespread applications in photocatalysis, photovoltaics and self-cleaning surfaces. Excess electrons from intrinsic defects, dopants and photoexcitation play a key role in the properties of TiO2 that are relevant to its energy-related applications. The picture of excess and photoexcited electrons in TiO2 is based on the polaron model, where the electron forms a localized state that is stabilized by an accompanying lattice distortion. Here, we focus on excess and photoexcited electrons in anatase, the TiO2 polymorph most relevant to photocatalysis and solar energy conversion. For anatase, evidence of both small and large electron polarons has been reported in the literature. In addition, several studies have revealed a remarkable dependence of the photocatalytic activity of anatase on the crystal surface. After an overview of experimental studies, we briefly discuss recent progress in the theoretical description of polaronic states in TiO2, and finally present a more detailed account of our computational studies on the trapping and dynamics of excess electrons near the most common anatase surfaces and aqueous interfaces. The results of these studies provide a bridge between surface science experiments under vacuum conditions and observations of crystal-face-dependent photocatalysis on anatase, and support the idea that optimization of the ratio between different anatase facets can help enhance the photocatalytic activity of this material.

  9. Electronic properties of doped gapped graphene

    Energy Technology Data Exchange (ETDEWEB)

    Mousavi, Hamze, E-mail: hamze.mousavi@gmail.com [Department of Physics, Razi University, Kermanshah (Iran, Islamic Republic of); Nano Science and Nano Technology Research Center, Razi University, Kermanshah (Iran, Islamic Republic of)

    2013-04-01

    One of the carbon atoms in each Bravais lattice unit cell of pristine graphene plane is substituted by a foreign atom leading to a band gap in the density of states of the system. Then, the gapped graphene is randomly doped by another impurity. The density of states, electronic heat capacity and electrical conductivity of the gapped and doped gapped graphene are investigated within random tight-binding Hamiltonian model and Green's function formalism. The results show that by presence of impurities in the gapped graphene the band gap moves towards lower (higher) values of energy when dopants act as acceptors (donors). The heat capacity decreases (increases) before (after) the Schottky anomaly as well. It is also found that the electrical conductivity of the doped gapped graphene reduces on all ranges of temperature.

  10. Investigation of electronic transport properties of some liquid transition metals

    Science.gov (United States)

    Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

    2018-04-01

    We investigated electronic transport properties of some liquid transition metals (V, Cr, Mn, Fe, Co and Pt) using Ziman formalism. Our parameter free model potential which is realized on ionic and atomic radius has been incorporated with the Hard Sphere Yukawa (HSY) reference system to study the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q). The screening effect on aforesaid properties has been studied by using different screening functions. The correlations of our results and others data with in addition experimental values are profoundly promising to the researchers working in this field. Also, we conclude that our newly constructed parameter free model potential is capable to explain the aforesaid electronic transport properties.

  11. Structural properties of amorphous silicon produced by electron irradiation

    International Nuclear Information System (INIS)

    Yamasaki, J.; Takeda, S.

    1999-01-01

    The structural properties of the amorphous Si (a-Si), which was created from crystalline silicon by 2 MeV electron irradiation at low temperatures about 25 K, are examined in detail by means of transmission electron microscopy and transmission electron diffraction. The peak positions in the radial distribution function (RDF) of the a-Si correspond well to those of a-Si fabricated by other techniques. The electron-irradiation-induced a-Si returns to crystalline Si after annealing at 550 C

  12. Absorption and backscatter of internal conversion electrons in the measurements of surface contamination of 137Cs

    International Nuclear Information System (INIS)

    Yunoki, A.; Kawada, Y.; Yamada, T.; Unno, Y.; Sato, Y.; Hino, Y.

    2013-01-01

    We measured 4π and 2π counting efficiencies for internal conversion electrons (ICEs), gross β-particles and also β-rays alone with various source conditions regarding absorber and backing foil thickness using e-X coincidence technique. Dominant differences regarding the penetration, attenuation and backscattering properties among ICEs and β-rays were revealed. Although the abundance of internal conversion electrons of 137 Cs- 137 Ba is only 9.35%, 60% of gross counts may be attributed to ICEs in worse source conditions. This information will be useful for radionuclide metrology and for surface contamination monitoring. - Highlights: • Counting efficiencies for internal conversion electrons from 137 Cs were measured, and compared with those for β-rays. • Electron-X coincidence technique was employed. • A thin NaI(Tl) scintillation detector was used for X-ray detection. • Backscattering fractions of electrons and beta particles were studied by similar experiments

  13. An AES Study of the Room Temperature Surface Conditioning of Technological Metal Surfaces by Electron Irradiation

    OpenAIRE

    Scheuerlein, C; Hilleret, Noël; Taborelli, M; Brown, A; Baker, M A

    2002-01-01

    The modifications to technological copper and niobium surfaces induced by 2.5 keV electron irradiation have been investigated in the context of the conditioning process occurring in particle accelerator ultra high vacuum systems. Changes in the elemental surface composition have been found using Scanning Auger Microscopy (SAM) by monitoring the carbon, oxygen and metal Auger peak intensities as a function of electron irradiation in the dose range 10-6 to 10-2 C mm-2. The surface analysis resu...

  14. Dissociative electron attachment on surfaces and in bulk media

    International Nuclear Information System (INIS)

    Fabrikant, Ilya I.

    2007-01-01

    A theory of dissociative electron attachment to molecules condensed at surfaces and embedded within bulk media is developed. The theory of low-energy electron diffraction is used to obtain the width for electron-molecule resonance scattering in the condensed phase from the width for the gas phase. It is then employed for the calculation of dissociative attachment in the framework of the nonlocal complex potential theory. Specific calculations using the effective mass approximation are carried out for electron attachment to CH 3 Cl and CF 3 Cl molecules physisorbed on the surface of a Kr film. The role of image states and image-potential resonances is analyzed. The results show an increase by several orders of magnitude in the cross section for physisorbed molecules as compared with gas-phase molecules. This is in general agreement with the measured cross sections. However, the position of the peak in the cross section for CH 3 Cl is significantly shifted towards higher energies as compared to experiment [K. Nagesha et al., J. Chem. Phys. 114, 4934 (2001)], and the magnitude of the calculated cross section for CF 3 Cl at the surface is significantly higher than the measured value. Possible reasons for disagreements are analyzed

  15. Surface elastic properties in silicon nanoparticles

    Science.gov (United States)

    Melis, Claudio; Giordano, Stefano; Colombo, Luciano

    2017-09-01

    The elastic behavior of the external surface of a solid body plays a key role in nanomechanical phenomena. While bulk elasticity enjoys the benefits of a robust theoretical understanding, many surface elasticity features remain unexplored: some of them are here addressed by blending together continuum elasticity and atomistic simulations. A suitable readdressing of the surface elasticity theory allows to write the balance equations in arbitrary curvilinear coordinates and to investigate the dependence of the surface elastic parameters on the mean and Gaussian curvatures of the surface. In particular, we predict the radial strain induced by surface effects in spherical and cylindrical silicon nanoparticles and provide evidence that the surface parameters are nearly independent of curvatures and, therefore, of the surface conformation.

  16. Influence of hydrogen atom adsorption on electronic properties of carbon nano-tubes

    International Nuclear Information System (INIS)

    Chariev, Kh.Kh.; Ismailova, O.B.; Mamatkulov, Sh. I.; Khabibullaev, P.K.

    2007-01-01

    Within the framework of the density functional theory and the local spin density approximation the total density of electronic states of clean and adsorbed by the hydrogen atoms zigzag nano tubes (9,0) are calculated. It was shown that the adsorption of hydrogen atoms on the surface of nano tube significantly changes its electronic properties, changing its conductivity from the metallic into the semiconducting. In the energy band of nano tubes with surface hydrogen atoms the forbidden band of 2 eV appears (authors)

  17. Terahertz instability of surface optical-phonon polaritons that interact with surface plasmon polaritons in the presence of electron drift

    International Nuclear Information System (INIS)

    Sydoruk, O.; Solymar, L.; Shamonina, E.; Kalinin, V.

    2010-01-01

    Traveling-wave interaction between optical phonons and electrons drifting in diatomic semiconductors has potential for amplification and generation of terahertz radiation. Existing models of this interaction were developed for infinite materials. As a more practically relevant configuration, we studied theoretically a finite semiconductor slab surrounded by a dielectric. This paper analyzes the optical-phonon instability in the slab including the Lorentz force and compares it to the instability in an infinite material. As the analysis shows, the slab instability occurs because of the interaction of surface optical-phonon polaritons with surface plasmon polaritons in the presence of electron drift. The properties of the instability depend on the slab thickness when the thickness is comparable to the wavelength. For large slab thicknesses, however, the dispersion relation of the slab is similar to that of an infinite material, although the coupling is weaker. The results could be used for the design of practical terahertz traveling-wave oscillators and amplifiers.

  18. Low-energy electron scattering from molecules, biomolecules and surfaces

    CERN Document Server

    Carsky, Petr

    2011-01-01

    Since the turn of the 21st century, the field of electron molecule collisions has undergone a renaissance. The importance of such collisions in applications from radiation chemistry to astrochemistry has flowered, and their role in industrial processes such as plasma technology and lighting are vital to the advancement of next generation devices. Furthermore, the development of the scanning tunneling microscope highlights the role of such collisions in the condensed phase, in surface processing, and in the development of nanotechnology.Low-Energy Electron Scattering from Molecules, Biomolecule

  19. A new series of two-dimensional silicon crystals with versatile electronic properties

    Science.gov (United States)

    Chae, Kisung; Kim, Duck Young; Son, Young-Woo

    2018-04-01

    Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress, its two-dimensional (2D) phases have not yet been explored as much. Here, based on a newly developed systematic ab initio materials searching strategy, we report a series of novel 2D Si crystals with unprecedented structural and electronic properties. The new structures exhibit perfectly planar outermost surface layers of a distorted hexagonal network with their thicknesses varying with the atomic arrangement inside. Dramatic changes in electronic properties ranging from semimetal to semiconducting with indirect energy gaps and even to one with direct energy gaps are realized by varying thickness as well as by surface oxidation. Our predicted 2D Si crystals with flat surfaces and tunable electronic properties will shed light on the development of silicon-based 2D electronics technology.

  20. Surface Relaxations, Surface Energies and Electronic Structures of BaSnO3 (001) Surfaces: Ab Initio Calculations

    Science.gov (United States)

    Slassi, A.; Hammi, M.; El Rhazouani, O.

    2017-07-01

    The surface relaxations, surface energies and electronic structures of BaO- and SnO2-terminated BaSnO3 (001) surfaces have been studied by employing the first-principles density functional theory. For both terminations, we find that the upper-layer Ba and Sn atoms move inward, whereas upper-layer O atoms move outward from the surface. Moreover, the largest relaxations are occurred on the first-layer atoms of both terminations. The surface rumpling of BaO-terminated BaSnO3 (001) is slightly less than that of the SnO2-terminated BaSnO3 (001) surface. The surface energies show that both terminated surfaces are energetically stable and favorable. Finally, the surface band gap is slightly decreased for the BaO termination, while it is dramatically decreased for the SnO2 termination.

  1. Optical properties and electron transport in low-dimensional nanostructures

    Czech Academy of Sciences Publication Activity Database

    Král, Karel; Menšík, Miroslav

    2011-01-01

    Roč. 54, 2-2 (2011), s. 4-13 ISSN 0021-3411 R&D Projects: GA MŠk(CZ) OC10007 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z40500505 Keywords : quantum dots * electron-photon interaction * optical properties * electron relaxation * DNA molecule Subject RIV: BE - Theoretical Physics http:// elibrary .ru/contents.asp?issueid=1010336

  2. Exchange energy of inhomogenous electron gas near a metal surface

    International Nuclear Information System (INIS)

    Miglio, L.; Tosi, M.P.; March, N.H.

    1980-12-01

    Using the first-order density matrix of an infinite-barrier model of a metal surface, the exchange energy density can be evaluated exactly as a function of distance z from the barrier. This result is compared with the local approximation -3/4e 2 (3/π)sup(1/3) rhosup(4/3)(z) where rho is the electron density in the model. The local approximation is demonstrated to be quantitatively accurate at all z. The integrated surface exchange energy is given to within 3% by the local theory. (author)

  3. Radiative capture of slow electrons by tungsten surface

    International Nuclear Information System (INIS)

    Artamonov, O.M.; Belkina, G.M.; Samarin, S.N.; Yakovlev, I.I.

    1987-01-01

    Isochromatic spectra of radiation capture of slow electrons by the surface of mono- and polycrystal tungsten recorded on 322 and 405 nm wave lengths are presented. The effect of oxygen adsorption on isochromates of the (110) face of tungsten monocrystal is investigated. The obtained isochromatic spectra are compared with energy band structure of tungsten. Based on the analysis of the obtained experimental results it is assumed that optical transition to the final state at the energy of 7.3 eV relatively to Fermi level is conditioned by surface states of the tungsten face (110)

  4. Electronic structure of epitaxial chalcopyrite surfaces and interfaces for photovoltaics

    International Nuclear Information System (INIS)

    Hofmann, Andreas

    2012-01-01

    This thesis constitutes a comprehensive study of the surface physics of epitaxial CuInSe 2 films. It comprises analyses of the surface morphology and reconstruction, electronic band structure as well as hetero-junctions relevant to photovoltaic applications. Therefore, especially the aspect of stoichiometry variation from the CuInSe 2 to the copper-deficient defect phases was considered. Preparation and analysis was completely performed under ultra-high vacuum conditions in order to ensure the investigation of well-defined samples free of contaminants. For some of the analysis techniques, single-crystalline samples are indispensable: They allow for the determination of surface periodicity by low-energy electron diffraction (LEED). In combination with concentration depth profiling by angle-resolved x-ray photoemission, to types of surface reconstructions could be distinguished for the near-stoichiometric CuInSe 2 (112) surface. In the copper-rich case, it is stabilized by Cu In anti-site defects and on the indium-rich side by 2 V Cu defects, as predicted by surface total energy calculations by Jaffe and Zunger. Both configurations correspond to a c(4 x 2) reconstruction of the zinc blende type (111) surface. For the defect compound CuIn 3 Se 5 , a sphalerite order of the surface was found, which points at a weakening or absence of the chalcopyrite order in the bulk of the material. The unusual stability of the (112) surface could also be proven by comparison with the reconstruction and surface order of (001) and (220) surfaces. The results from surface analysis were used to measure the valence band structure of the epitaxial samples by synchrotron-based angle-resolved photoelectron spectroscopy. The CuInSe 2 (001) surface gives access to the high symmetry directions Γ-T and Γ-N of momentum space. By contrasting the data obtained for the stoichiometric surface with the copper-poor defect compound, a reduction of the valence band dispersion and a broadening of

  5. Electronic properties of graphene-based bilayer systems

    Energy Technology Data Exchange (ETDEWEB)

    Rozhkov, A.V., E-mail: arozhkov@gmail.com [CEMS, RIKEN, Saitama 351-0198 (Japan); Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, 125412 Moscow (Russian Federation); Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region, 141700 (Russian Federation); Sboychakov, A.O. [CEMS, RIKEN, Saitama 351-0198 (Japan); Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, 125412 Moscow (Russian Federation); Rakhmanov, A.L. [CEMS, RIKEN, Saitama 351-0198 (Japan); Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, 125412 Moscow (Russian Federation); Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region, 141700 (Russian Federation); All-Russia Research Institute of Automatics, Moscow, 127055 (Russian Federation); Nori, Franco, E-mail: fnori@riken.jp [CEMS, RIKEN, Saitama 351-0198 (Japan); Physics Department, The University of Michigan, Ann Arbor, MI 48109-1040 (United States)

    2016-08-23

    This article reviews the theoretical and experimental work related to the electronic properties of bilayer graphene systems. Three types of bilayer stackings are discussed: the AA, AB, and twisted bilayer graphene. This review covers single-electron properties, effects of static electric and magnetic fields, bilayer-based mesoscopic systems, spin–orbit coupling, dc transport and optical response, as well as spontaneous symmetry violation and other interaction effects. The selection of the material aims to introduce the reader to the most commonly studied topics of theoretical and experimental research in bilayer graphene.

  6. Electron emission from MOS electron emitters with clean and cesium covered gold surface

    International Nuclear Information System (INIS)

    Nielsen, Gunver; Thomsen, Lasse Bjorchmar; Johansson, Martin; Hansen, Ole; Chorkendorff, Ib

    2009-01-01

    MOS (metal-oxide-semiconductor) electron emitters consisting of a Si substrate, a SiO 2 tunnel barrier and a Ti (1 nm)/Au(7 nm) top-electrode, with an active area of 1 cm 2 have been produced and studied with surface science techniques under UHV (ultra high vacuum) conditions and their emission characteristics have been investigated. It is known, that deposition of an alkali metal on the emitting surface lowers the work function and increases the emission efficiency. For increasing Cs coverages the surface has been characterized by X-ray Photoelectron Spectroscopy (XPS), Ion Scattering Spectroscopy (ISS) and work function measurements. Energy spectra of electron emission from the devices under an applied bias voltage have been recorded for the clean Au surface and for two Cs coverages and simultaneous work function curves have been obtained. The electron emission onset is seen to appear at the surface work function. A method for cleaning the ex situ deposited Au top electrodes to a degree satisfactory to surface science studies has been developed, and a threshold for oxide damage by low-energy ion exposure between 0.5 and 1 keV has been determined.

  7. Properties of Trapped Electron Bunches in a Plasma Wakefield Accelerator

    Energy Technology Data Exchange (ETDEWEB)

    Kirby, Neil; /SLAC

    2009-10-30

    Plasma-based accelerators use the propagation of a drive bunch through plasma to create large electric fields. Recent plasma wakefield accelerator (PWFA) experiments, carried out at the Stanford Linear Accelerator Center (SLAC), successfully doubled the energy for some of the 42 GeV drive bunch electrons in less than a meter; this feat would have required 3 km in the SLAC linac. This dissertation covers one phenomenon associated with the PWFA, electron trapping. Recently it was shown that PWFAs, operated in the nonlinear bubble regime, can trap electrons that are released by ionization inside the plasma wake and accelerate them to high energies. These trapped electrons occupy and can degrade the accelerating portion of the plasma wake, so it is important to understand their origins and how to remove them. Here, the onset of electron trapping is connected to the drive bunch properties. Additionally, the trapped electron bunches are observed with normalized transverse emittance divided by peak current, {epsilon}{sub N,x}/I{sub t}, below the level of 0.2 {micro}m/kA. A theoretical model of the trapped electron emittance, developed here, indicates that the emittance scales inversely with the square root of the plasma density in the non-linear 'bubble' regime of the PWFA. This model and simulations indicate that the observed values of {epsilon}{sub N,x}/I{sub t} result from multi-GeV trapped electron bunches with emittances of a few {micro}m and multi-kA peak currents. These properties make the trapped electrons a possible particle source for next generation light sources. This dissertation is organized as follows. The first chapter is an overview of the PWFA, which includes a review of the accelerating and focusing fields and a survey of the remaining issues for a plasma-based particle collider. Then, the second chapter examines the physics of electron trapping in the PWFA. The third chapter uses theory and simulations to analyze the properties of the trapped

  8. Scanning transmission electron microscopy (STEM) study on surface modified CVD diamond/Si(111) film post implanted Fe-B and NiFe-B related to GMR properties

    Energy Technology Data Exchange (ETDEWEB)

    Purwanto, Setyo, E-mail: setyo-p@batan.go.id, E-mail: purwantosetyo@yahoo.com; Dimyati, A., E-mail: arbi-dimyati@hotmail.com [Center for Advanced Material Science and Technology-BATAN (Indonesia); Iskandar, R. [Central Facility for Electron Microscopy, RWTH Aachen (Germany)

    2016-04-19

    Nanostructure investigation on the post implantation by Fe-B and NiFe-B on CVD diamond/Si(111) film have been studied by means of STEM related to their GMR phenomena. Two samples were investigated carefully, firstly sample is post NiFe-B at E=70keV and dose= 10{sup 15} ions/cm{sup 2} (denoted as A-E3D1). Secondly, is post FeB at E=20 keV and dose= 10{sup 15} ions/cm{sup 2} (denoted as B-E1D1). Based on FPP measurement at room temperature (RT) and H{sub applied} = 8 kOe, A-E3D1 sample has MR ratio almost 80% and MR ratio in B-E1D1 sample is 45%. Based on STEM-EDX investigation, there are two aspects of how MR ratio of A-E3D1 more higher than those of B-E1D1. Firstly, surface nanostructure on the top of A-E3D1 film is more grazing than on the top of B-E1D1. Analysis with Scanning Transmission Electron Microscope (STEM) equipped with Electron Energy Loss Spectroscopy (EELS) the growth of amorphous carbon layer on top of the implanted diamond film with thickness around 100 nm and only 20 nm on the no implanted sample have observed. Boron atoms were found inside the carbon amorphous layer distributed homogenously. Secondly, oxygen content at the interface between diamond film and silicon substrate in sample A-E3D1 was lower than those in B-E1D1 sample. This condition gives the resistance value in A-E3D1 lower than value in B-E1D1. This result is close to the Raman Spectroscopy data measurement which obviously suggests changes on the Raman spectrum due to implantation related to Oxygen excitation from B-E1D1 sample.

  9. Electronic structure of graphene on Ni surfaces with different orientation

    International Nuclear Information System (INIS)

    Pudikov, D.A.; Zhizhin, E.V.; Rybkin, A.G.; Rybkina, A.A.; Zhukov, Y.M.; Vilkov, O. Yu.; Shikin, A.M.

    2016-01-01

    An experimental study of the graphene, synthesized by propylene cracking on Ni surfaces with different orientation: (100) and (111), using angle-resolved photoemission, has been performed. It has been shown that graphene on Ni(111) had a perfect lateral structure due to consistency of their lattices, whereas graphene/Ni(100) consisted of a lot of domains. For both systems electronic structure was quite similar and demonstrated a strong bonding of graphene to the underlying Ni surface. After Au intercalation the electronic structure of graphene in both systems was shifted to the Fermi level and became linear in the vicinity of the K point of the Brillouin zone. - Highlights: • Graphene on Ni(111) is well-ordered, whereas on Ni(100) – multi-domain. • Graphene on Ni(111) and Ni(100) is strongly bonded with substrate. • Intercalation of Au atoms restores the linearity in dispersion and makes graphene quasi-free on both Ni(100) and Ni(111).

  10. Electronic and Mechanical Properties of Hydrogen Functionalized Carbon Nanotubes

    Science.gov (United States)

    Yang, Liu; Han, Jie; Jaffe, Richard L.; Arnold, Jim (Technical Monitor)

    2001-01-01

    We examined the electronic and mechanical properties of hydrogen functionalized carbon nanotubes. The functionalization pattern covers two extreme groups. One group has randomly selected functionalization sites including one to twenty percent of the carbon atoms. The other group has regularly patterned functional sites parallel to the tube axis. Metallic, small-gap semiconducting and large-gap semiconducting carbon nanotubes are studied. The results reveal that the electronic properties of the tubes are very sensitive to the degree of functionalization, with even one percent functionalization being enough to render metallic tubes semiconducting. On the other hand, the mechanical properties, like tensile modulus, are much less sensitive to functionalization. For carbon nanotubes functionalized with specific patterns, the electric properties depends strongly on the nature of the functionalization pattern.

  11. Modulation of the electron transport properties in graphene nanoribbons doped with BN chains

    Directory of Open Access Journals (Sweden)

    Wu Liu

    2014-06-01

    Full Text Available Using density-functional theory and the non-equilibrium Green's function method, the electron transport properties of zigzag graphene nanoribbons (ZGNRs doped with BN chains are studied by systematically calculating the energy band structure, density of states and the transmission spectra for the systems. The BN chains destroyed the electronic transport properties of the ZGNRs, and an energy gap appeared for the ZGNRs, and displayed variations from a metal to a wide-gap semiconductor. With an increase in the number of BN chains, the band gap increased gradually in the band structure and the transmission coefficient decreased near the Fermi surface. Additionally, the doping position had a significant effect on the electronic properties of the ZGNRs.

  12. Electronic properties of bromine-doped carbon nanotubes

    CERN Document Server

    Jhi, S H; Cohen, M L

    2002-01-01

    Intercalation of bromine molecules (Br2) into single-wall carbon nanotube (SWNT) ropes is studied using the ab initio pseudopotential density functional method. Electronic and vibrational properties of the SWNT and Br2 are studied for various bromine concentrations. A drastic change in the charge transfer, bromine stretching-mode, and bromine bond-length is observed when the bromine-bromine distance decreases. Calculated electronic structures show that, at high bromine concentrations, the bromine ppsigma level broadens due to the interbromine interaction. These states overlap with the electronic bands of the SWNT near the Fermi level which results in a substantial charge transfer from carbon to bromine.

  13. Specific heat properties of electrons in generalized Fibonacci quasicrystals

    Science.gov (United States)

    Mauriz, P. W.; Vasconcelos, M. S.; Albuquerque, E. L.

    2003-11-01

    The purpose of this paper is to investigate the specific heat properties of electrons in one-dimensional quasiperiodic potentials, arranged in accordance with the generalized Fibonacci sequence. The electronic energy spectra are calculated using the one-dimensional Schrödinger equation in a tight-binding approximation. Both analytical and numerical results on the temperature dependence of the electron's specific heat associated with their multiscale fractal energy spectra are presented. We compare our numerical results with those found for the ordinary Fibonacci structure. A rich and varied behavior is found for the specific heat oscillations when T→0, with interesting physical consequences.

  14. One-Electron Theory of Metals. Cohesive and Structural Properties

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    The work described in the report r.nd the 16 accompanying publications is based upon a one-electron theory obtained within the local approximation to density-functional theory, and deals with the ground state of metals as obtained from selfconsistent electronic-structure calculations performed...... by means of the Linear Muffin-Tin Orbital (LMTO) method. It has been the goal of the work to establish how well this one-electron approach describes physical properties such as the crystal structures of the transition metals, the structural phase transitions in the alkali, alkaline earth, and rare earth...

  15. Nanostructured hybrid films containing nanophosphor: Fabrication and electronic spectral properties

    International Nuclear Information System (INIS)

    Camacho, S.A.; Aoki, P.H.B.; Constantino, C.J.L.; Aroca, R.F.; Pires, A.M.

    2012-01-01

    Highlights: ► Hybrid film containing the cationic polyelectrolyte PAH and Y 2 O 3 : Er, Yb nanophosphor. ► LbL film growth was monitored by absorbance x concentration in UV–Vis absorption. ► FTIR indicated existence of secondary interactions between PAH – nanophosphor layers. ► The morphology and the spatial distribution of the LbL film were analyzed by Raman. ► We observed intense electronic emission lines from doping ions in the micro-Raman. - Abstract: The intensive research of the optical properties of rare-earth ions is due to the high quantum efficiency of their emission, very narrow bands, and excellent fluorescence monochromaticity. The photoluminescence data presented here show that the nanophosphor remains a green emitter in Layer-by-Layer (LbL) films leading to potential application in optical devices or biological labeling. The LbL technique, an established method for thin film fabrication with molecular architecture control, is used in the manufacture of a hybrid film containing the cationic polyelectrolyte poly (allylamine hydrochloride) (PAH) and Y 2 O 3 : Er, Yb nanophosphor. The spectroscopic properties of this luminescent nanomaterial are extracted from the spectral data of the powder, cast film and LbL films. The growth of the LbL film was monitored by absorbance versus concentration plots in ultraviolet–visible (UV–Vis) absorption spectroscopy. The presence of both PAH and nanophosphor in the LbL film was confirmed by Fourier transform infrared (FTIR) absorption spectroscopy. The FTIR data also ruled out the existence of chemical interactions between the PAH and nanophosphor layers, which means that secondary interactions (like Van der Waals forces) might be the driving forces for LbL film growth. The morphology and the spatial distribution of the LbL film components along the film surface were probed with micrometer spatial resolution combining optical microscopy and Raman mapping. In addition, the observation of intense

  16. Structural, elastic, electronic and optical properties of bi-alkali ...

    Indian Academy of Sciences (India)

    The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na2KSb, Na2RbSb, Na2CsSb, K2RbSb, K2CsSb and Rb2CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical properties.

  17. Surface-active and electrophysical semiconductors properties of the CdTe-CdSe system

    Science.gov (United States)

    Kirovskaya, I. A.; Bukashkina, T. L.; Ekkert, R. V.; Ushakov, O. V.; Kolesnikov, L. V.; Matyash, Yu I.

    2018-01-01

    Surface properties (acid-base, adsorptive, electrophysical) of binary and multicomponent semiconductors of the CdTe-CdSe system have been holistically studied. Changing patterns of the studied surface properties correlated among themselves and with changing patterns of the bulk physical and chemical properties have been revealed. The nature of active centers, acid-base, adsorptive and electronic interactions mechanisms have been determined with due account for local and collective factors The most active discovered adsorbents are recommended as primary transducers of CO trace impurities measuring cells.

  18. Preparation of polybutylene terephthalate/silica nanocomposites by melt compounding: Evaluation of surface properties

    Energy Technology Data Exchange (ETDEWEB)

    Hajiraissi, Roozbeh [Young Researchers Club, Islamic Azad University, Bushehr Branch, Bushehr (Iran, Islamic Republic of); Parvinzadeh, Mazeyar, E-mail: mparvinzadeh@gmail.com [Department of Textile, Islamic Azad University, Shahre Rey Branch, Tehran (Iran, Islamic Republic of)

    2011-08-01

    Influence of nanosilica on surface properties of poly(butylene terephthalate) was investigated by the use of Fourier transform infrared spectroscopy (FTIR), atomic force microscopy (AFM), contact angle measurement (CAM), scanning electron microscopy (SEM) and reflectance spectroscopy (RS). FTIR results indicated that surface groups of silica have some interfacial interactions and bonding with carboxyl or hydroxyl end groups of PBT chains. AFM and SEM figures of the resultant nanocomposites illustrated increased surface roughness compared to pure PBT. Optical properties of nanocomposite films were finally determined by the aid of reflectance spectrophotometer.

  19. Preparation, anti-biofouling and drag-reduction properties of a biomimetic shark skin surface.

    Science.gov (United States)

    Pu, Xia; Li, Guangji; Huang, Hanlu

    2016-04-15

    Shark skin surfaces show non-smoothness characteristics due to the presence of a riblet structure. In this study, biomimetic shark skin was prepared by using the polydimethylsiloxane (PDMS)-embedded elastomeric stamping (PEES) method. Scanning electron microscopy (SEM) was used to examine the surface microstructure and fine structure of shark skin and biomimetic shark skin. To analyse the hydrophobic mechanism of the shark skin surface microstructure, the effect of biomimetic shark skin surface microstructure on surface wettability was evaluated by recording water contact angle. Additionally, protein adhesion experiments and anti-algae adhesion performance testing experiments were used to investigate and evaluate the anti-biofouling properties of the surface microstructure of biomimetic shark skin. The recorded values of the water contact angle of differently microstructured surfaces revealed that specific microstructures have certain effects on surface wettability. The anti-biofouling properties of the biomimetic shark skin surface with microstructures were superior to a smooth surface using the same polymers as substrates. Moreover, the air layer fixed on the surface of the biomimetic shark skin was found to play a key role in their antibiont adhesion property. An experiment into drag reduction was also conducted. Based on the experimental results, the microstructured surface of the prepared biomimetic shark skin played a significant role in reducing drag. The maximum of drag reduction rate is 12.5%, which is higher than the corresponding maximum drag reduction rate of membrane material with a smooth surface. © 2016. Published by The Company of Biologists Ltd.

  20. Preparation, anti-biofouling and drag-reduction properties of a biomimetic shark skin surface

    Directory of Open Access Journals (Sweden)

    Xia Pu

    2016-04-01

    Full Text Available Shark skin surfaces show non-smoothness characteristics due to the presence of a riblet structure. In this study, biomimetic shark skin was prepared by using the polydimethylsiloxane (PDMS-embedded elastomeric stamping (PEES method. Scanning electron microscopy (SEM was used to examine the surface microstructure and fine structure of shark skin and biomimetic shark skin. To analyse the hydrophobic mechanism of the shark skin surface microstructure, the effect of biomimetic shark skin surface microstructure on surface wettability was evaluated by recording water contact angle. Additionally, protein adhesion experiments and anti-algae adhesion performance testing experiments were used to investigate and evaluate the anti-biofouling properties of the surface microstructure of biomimetic shark skin. The recorded values of the water contact angle of differently microstructured surfaces revealed that specific microstructures have certain effects on surface wettability. The anti-biofouling properties of the biomimetic shark skin surface with microstructures were superior to a smooth surface using the same polymers as substrates. Moreover, the air layer fixed on the surface of the biomimetic shark skin was found to play a key role in their antibiont adhesion property. An experiment into drag reduction was also conducted. Based on the experimental results, the microstructured surface of the prepared biomimetic shark skin played a significant role in reducing drag. The maximum of drag reduction rate is 12.5%, which is higher than the corresponding maximum drag reduction rate of membrane material with a smooth surface.

  1. Electron emission from MOS electron emitters with clean and cesium covered gold surface

    DEFF Research Database (Denmark)

    Nielsen, Gunver; Thomsen, Lasse Bjørchmar; Johansson, Martin

    2009-01-01

    MOS (metal-oxide-semiconductor) electron emitters consisting of a Si substrate, a SiO2 tunnel barrier and a Ti (1 nm)/Au(7 nm) top-electrode, with an active area of 1 cm(2) have been produced and studied with surface science techniques under UHV (ultra high vacuum) conditions and their emission...... characteristics have been investigated. It is known, that deposition of an alkali metal on the emitting surface lowers the work function and increases the emission efficiency. For increasing Cs coverages the surface has been characterized by X-ray Photoelectron Spectroscopy (XPS), Ion Scattering Spectroscopy (ISS...

  2. Various categories of defects after surface alloying induced by high current pulsed electron beam irradiation

    International Nuclear Information System (INIS)

    Luo, Dian; Tang, Guangze; Ma, Xinxin; Gu, Le; Sun, Mingren; Wang, Liqin

    2015-01-01

    Highlights: • Four kinds of defects are found during surface alloying by high current electron beam. • Exploring the mechanism how these defects appear after irradiation. • Increasing pulsing cycles will help to get good surface quality. • Choosing proper energy density will increase surface quality. - Abstract: High current pulsed electron beam (HCPEB) is an attractive advanced materials processing method which could highly increase the mechanical properties and corrosion resistance. However, how to eliminate different kinds of defects during irradiation by HCPEB especially in condition of adding new elements is a challenging task. In the present research, the titanium and TaNb-TiW composite films was deposited on the carburizing steel (SAE9310 steel) by DC magnetron sputtering before irradiation. The process of surface alloying was induced by HCPEB with pulse duration of 2.5 μs and energy density ranging from 3 to 9 J/cm 2 . Investigation of the microstructure indicated that there were several forms of defects after irradiation, such as surface unwetting, surface eruption, micro-cracks and layering. How the defects formed was explained by the results of electron microscopy and energy dispersive spectroscopy. The results also revealed that proper energy density (∼6 J/cm 2 ) and multi-number of irradiation (≥50 times) contributed to high quality of alloyed layers after irradiation

  3. Nanocrystal and surface alloy properties of bimetallic Gold-Platinum nanoparticles

    Directory of Open Access Journals (Sweden)

    Mott Derrick

    2006-01-01

    Full Text Available AbstractWe report on the correlation between the nanocrystal and surface alloy properties with the bimetallic composition of gold-platinum(AuPt nanoparticles. The fundamental understanding of whether the AuPt nanocrystal core is alloyed or phase-segregated and how the surface binding properties are correlated with the nanoscale bimetallic properties is important not only for the exploitation of catalytic activity of the nanoscale bimetallic catalysts, but also to the general exploration of the surface or interfacial reactivities of bimetallic or multimetallic nanoparticles. The AuPt nanoparticles are shown to exhibit not only single-phase alloy character in the nanocrystal, but also bimetallic alloy property on the surface. The nanocrystal and surface alloy properties are directly correlated with the bimetallic composition. The FTIR probing of CO adsorption on the bimetallic nanoparticles supported on silica reveals that the surface binding sites are dependent on the bimetallic composition. The analysis of this dependence further led to the conclusion that the relative Au-atop and Pt-atop sites for the linear CO adsorption on the nanoparticle surface are not only correlated with the bimetallic composition, but also with the electronic effect as a result of the d-band shift of Pt in the bimetallic nanocrystals, which is the first demonstration of the nanoscale core-surface property correlation for the bimetallic nanoparticles over a wide range of bimetallic composition.

  4. Electron microscopy studies of zirconia-alumina nanolaminates and nickel oxide surfaces

    Science.gov (United States)

    Schofield, Marvin Allan

    Understanding the atomic scale properties and behavior of materials systems offers exciting potential for the development of fresh and innovative technological applications to impact the world in which we live. The basic materials physics problem addressed in this dissertation involves separate studies of the effects owing to the existence of surfaces present in two types of oxide systems: that of polycrystalline zirconia in zirconia-alumina multilayer films, and that of single-crystal NiO. The first surface science problem involved study of nanometer-sized zirconia crystallites. Due to the small crystallite size, energetics occurring at the surface of crystallites affected properties of the bulk material including its crystallographic phase. High resolution transmission electron microscopy was used to characterize zirconia crystallites within sputter-deposited films containing a range of zirconia layer thickness, i.e. zirconia crystallite size, and crystallographic phase identification of individual crystallites was made directly from digital high resolution images. Information about the growth behavior of zirconia crystallites was inferred from the observed phase and morphology of crystallites as a function of zirconia layer thickness, i.e. growth time. The capabilities for rapid phase identification of individual crystallites allowed for in situ experimentation into the crystallographic phase transformation behavior of the zirconia nanocrystallites, and for a comparison of that behavior to be made against reported behavior of systems containing much larger, micron-sized zirconia crystals. The second surface science problem involved study of surfaces of single-crystal NiO, specifically, the polar-(111) surface. The NiO(111) surface, when the surface atoms are in their bulk-terminated positions, has an infinite surface energy. Studies were carried out to examine by what mechanisms the polar surface of NiO overcomes this large surface energy. Transmission electron

  5. Layered Black Phosphorus: Strongly Anisotropic Magnetic, Electronic, and Electron-Transfer Properties.

    Science.gov (United States)

    Sofer, Zdeněk; Sedmidubský, David; Huber, Štěpán; Luxa, Jan; Bouša, Daniel; Boothroyd, Chris; Pumera, Martin

    2016-03-01

    Layered elemental materials, such as black phosphorus, exhibit unique properties originating from their highly anisotropic layered structure. The results presented herein demonstrate an anomalous anisotropy for the electrical, magnetic, and electrochemical properties of black phosphorus. It is shown that heterogeneous electron transfer from black phosphorus to outer- and inner-sphere molecular probes is highly anisotropic. The electron-transfer rates differ at the basal and edge planes. These unusual properties were interpreted by means of calculations, manifesting the metallic character of the edge planes as compared to the semiconducting properties of the basal plane. This indicates that black phosphorus belongs to a group of materials known as topological insulators. Consequently, these effects render the magnetic properties highly anisotropic, as both diamagnetic and paramagnetic behavior can be observed depending on the orientation in the magnetic field. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

    Science.gov (United States)

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

    1993-10-12

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

  7. Enhanced Physicochemical and Biological Properties of Ion-Implanted Titanium Using Electron Cyclotron Resonance Ion Sources

    Directory of Open Access Journals (Sweden)

    Csaba Hegedűs

    2016-01-01

    Full Text Available The surface properties of metallic implants play an important role in their clinical success. Improving upon the inherent shortcomings of Ti implants, such as poor bioactivity, is imperative for achieving clinical use. In this study, we have developed a Ti implant modified with Ca or dual Ca + Si ions on the surface using an electron cyclotron resonance ion source (ECRIS. The physicochemical and biological properties of ion-implanted Ti surfaces were analyzed using various analytical techniques, such as surface analyses, potentiodynamic polarization and cell culture. Experimental results indicated that a rough morphology was observed on the Ti substrate surface modified by ECRIS plasma ions. The in vitro electrochemical measurement results also indicated that the Ca + Si ion-implanted surface had a more beneficial and desired behavior than the pristine Ti substrate. Compared to the pristine Ti substrate, all ion-implanted samples had a lower hemolysis ratio. MG63 cells cultured on the high Ca and dual Ca + Si ion-implanted surfaces revealed significantly greater cell viability in comparison to the pristine Ti substrate. In conclusion, surface modification by electron cyclotron resonance Ca and Si ion sources could be an effective method for Ti implants.

  8. Impact of surface coal mining on soil hydraulic properties

    Science.gov (United States)

    X. Liu; J. Q. Wu; P. W. Conrad; S. Dun; C. S. Todd; R. L. McNearny; William Elliot; H. Rhee; P. Clark

    2016-01-01

    Soil erosion is strongly related to soil hydraulic properties. Understanding how surface coal mining affects these properties is therefore important in developing effective management practices to control erosion during reclamation. To determine the impact of mining activities on soil hydraulic properties, soils from undisturbed areas, areas of roughly graded mine...

  9. The Surface Chemical Properties of Novel High Surface Area Solids ...

    African Journals Online (AJOL)

    during zeolite synthesis.22 Because raw fly ash has large quanti- ties of a host of elements, many of these will act as nucleation sites, which results in many small crystals rather than a few large ones. Acid etching removed the needle-like structures on the particle surfaces, revealing a porous underlying structure. (Fig. 1c).

  10. Electronic, Optical, and Thermal Properties of Reduced-Dimensional Semiconductors

    Science.gov (United States)

    Huang, Shouting

    Reduced-dimensional materials have attracted tremendous attention because of their new physics and exotic properties, which are of great interests for fundamental science. More importantly, the manipulation and engineering of matter on an atomic scale yield promising applications for many fields including nanoelectronics, nanobiotechnology, environments, and renewable energy. Because of the unusual quantum confinement and enhanced surface effect of reduced-dimensional materials, traditional empirical models suffer from necessary but unreliable parameters extracted from previously-studied bulk materials. In this sense, quantitative, parameter-free approaches are highly useful for understanding properties of reduced-dimensional materials and, furthermore, predicting their novel applications. The first-principles density functional theory (DFT) is proven to be a reliable and convenient tool. In particular, recent progress in many-body perturbation theory (MBPT) makes it possible to calculate excited-state properties, e.g., quasiparticle (QP) band gap and optical excitations, by the first-principles approach based on DFT. Therefore, during my PhD study, I employed first-principles calculations based on DFT and MBPT to systematically study fundamental properties of typical reduced-dimensional semiconductors, i.e., the electronic structure, phonons, and optical excitations of core-shell nanowires (NWs) and graphene-like two-dimensional (2D) structures of current interests. First, I present first-principles studies on how to engineer band alignments of nano-sized radial heterojunctions, Si/Ge core-shell NWs. Our calculation reveals that band offsets in these one-dimensional (1D) nanostructures can be tailored by applying axial strain or varying core-shell sizes. In particular, the valence band offset can be efficiently tuned across a wide range and even be diminished via applied strain. Two mechanisms contribute to this tuning of band offsets. Furthermore, varying the

  11. Atomic and electronic structure of surfaces theoretical foundations

    CERN Document Server

    Lannoo, Michel

    1991-01-01

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

  12. Effect of electropulsing on surface mechanical properties and microstructure of AISI 304 stainless steel during ultrasonic surface rolling process

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Haibo [Advanced Materials Institute, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055 (China); Key Laboratory of Advanced Materials, Tsinghua University, Beijing 100084 (China); Song, Guolin [Advanced Materials Institute, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055 (China); Tang, Guoyi, E-mail: tanggy@mail.tsinghua.edu.cn [Advanced Materials Institute, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055 (China); Key Laboratory of Advanced Materials, Tsinghua University, Beijing 100084 (China)

    2016-04-26

    The present work integrates 3D digital optical microscopy (OM), nano-indentation, X-ray diffraction (XRD), scanning electron microscopy (SEM) with electron backscatter diffraction (EBSD) and transmission electron microscopy (TEM) to systematically investigate the effect of electropulsing on the surface mechanical properties and microstructure of AISI 304 stainless steel during the ultrasonic surface rolling process (USRP). Compared with the original USRP, the introduction of electropulsing with optimal parameters can effectively facilitate surface crack healing and improve surface hardness and wear resistance dramatically, and the residual compressive stress is further enhanced. Meanwhile, more martensite phase and fewer deformation twins can be found in the strengthened layer. Rapid improvement of the surface mechanical properties should be attributed to the ultra-refined grains, accelerated martensitic phase transformation and suppressed deformation twining induced by the coupling effect of USRP and electropulsing. The high strain rate given by USRP, increased stacking fault energy and accelerated dislocation mobility caused by electropulsing are likely the primary intrinsic reasons for the observed phenomena.

  13. Structural, electronic and magnetic properties of MnB2

    Indian Academy of Sciences (India)

    Abstract. The self-consistent ab-initio calculations, based on density functional theory approach and using the full potential linear augmented plane wave method, are performed to investigate both electronic and magnetic properties of the MnB2 compounds. Polarized spin and spin–orbit coupling are included in calculations ...

  14. Understanding the structure and electronic properties of N-doped ...

    Indian Academy of Sciences (India)

    2014-11-12

    Nov 12, 2014 ... Understanding the structure and electronic properties of N-doped graphene nanoribbons upon hydrogen saturation. MICHAEL MANANGHAYA. Department of Chemical Engineering, De La Salle University, 2401 Taft Ave, Manila 1004 Philippines e-mail: mikemananghaya@gmail.com. MS received 31 May ...

  15. Tailoring electronic properties of multilayer phosphorene by siliconization

    Science.gov (United States)

    Malyi, Oleksandr I.; Sopiha, Kostiantyn V.; Radchenko, Ihor; Wu, Ping; Persson, Clas

    Controlling a thickness dependence of electronic properties for two-dimensional (2d) materials is among primary goals for their large-scale applications. Herein, employing a first-principles computational approach, we predict that Si interaction with multilayer phosphorene (2d-P) can result in the formation of highly stable 2d-SiP and 2d-SiP$_2$ compounds with a weak interlayer interaction. Our analysis demonstrates that these systems are semiconductors with band gap energies that can be governed by varying the thickness and stacking order. Specifically, siliconization of phosphorene allows to design 2d-SiP$_x$ materials with significantly weaker thickness dependence of electronic properties than that in 2d-P and to develop ways for their tailoring. We also reveal the spatial dependence of electronic properties for 2d-SiP$_x$ highlighting difference in effective band gaps for different layers. Particularly, our results show that central layers in the multilayer 2d systems determine overall electronic properties, while the role of the outermost layers is noticeably smaller.

  16. Structural, electronic and magnetic properties of MnB 2

    Indian Academy of Sciences (India)

    The self-consistent ab-initio calculations, based on density functional theory approach and using the full potential linear augmented plane wave method, are performed to investigate both electronic and magnetic properties of the MnB2 compounds. Polarized spin and spin–orbit coupling are included in calculations within ...

  17. Structural, energetic and electronic properties of intercalated boron

    Indian Academy of Sciences (India)

    The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nanotubes on structural, energetic and electronic properties have been considered in this paper. The thermodynamic stability of BN nanotubes can be improved by the intercalation of cobalt or nickel. BN nanotubes can behave ...

  18. Electronic properties and Compton profiles of silver iodide

    Indian Academy of Sciences (India)

    We have carried out an extensive study of electronic properties of silver iodide in - and -phases. The theoretical Compton profiles, energy bands, density of states and anisotropies in momentum densities are computed using density functional theories. We have also employed full-potential linearized augmented ...

  19. Understanding the structure and electronic properties of N-doped ...

    Indian Academy of Sciences (India)

    2016-08-26

    Aug 26, 2016 ... Structures and electronic properties of zigzag graphene nanoribbon (ZGNR) with pyridine (3NVZGNR) functionalized by Scandium (Sc) at the edge were studied through quantum chemical calculations in the formalism of density-functional theory (DFT). Pyridine-like nitrogen defects is very crucial for ...

  20. Structural, energetic and electronic properties of intercalated boron ...

    Indian Academy of Sciences (India)

    The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nanotubes on structural, energetic and electronic properties have been considered in this paper. The thermodynamic stability of BN nanotubes can be improved by the intercalation of cobalt or nickel. BN nanotubes can behave ...

  1. Structural and electronic properties of non-magnetic intermetallic ...

    Indian Academy of Sciences (India)

    Abstract. The structural and electronic properties of non-magnetic intermetallic YAuX (X = Ge and Si) crys- tallized in hexagonal phase have been investigated using the full potential linearized augmented-plane wave (FP-. LAPW) method based on the density functional theory (DFT), within the generalized gradient ...

  2. Electronic absorption spectra and nonlinear optical properties of ...

    Indian Academy of Sciences (India)

    Administrator

    These materials find numerous device applications, from lasers to optical switches and electronics. 1. So far, the organic π-conjugated molecules have been considered mostly for this pur- pose because of their easy functionalization to fine tune the desired properties and the ease of fabrica- tion and integration into devices.

  3. Electronic and optical properties of spodumene gemstone: A theoretical study

    Science.gov (United States)

    de Lima, A. F.; Souza, S. O.; Lalic, M. V.

    2008-03-01

    The spodumene (LiAlSi 2O 6) is a natural silicate with monoclinic structure, interesting for a jewel industry and possible application as a scintillator. In this paper we present the electronic structure and some of the basic optical properties of the pure spodumene crystal, as calculated by the first-principles, density functional based, full potential linear augmented plane wave method.

  4. Structural, electronic and magnetic properties of MnB2

    Indian Academy of Sciences (India)

    Structural, electronic and magnetic properties of MnB2 ... University, Rabat, Morocco; Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9, France; Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco; Hassan II Academy of Science and Technology, Rabat, Morocco ...

  5. Structural, electronic and magnetic properties of MnB2

    Indian Academy of Sciences (India)

    4Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco. 5Hassan II Academy of Science and Technology, Rabat, ... based on density functional theory approach and using the full potential linear augmented plane wave method, are performed to investigate both electronic and magnetic properties.

  6. Structural, energetic and electronic properties of intercalated boron ...

    Indian Academy of Sciences (India)

    an ideal non-interacting hosts for these one-dimensional chains of metal atoms. Their electronic properties are insignificantly modified. Keywords. Intercalated boron–nitride nanotubes; quantum chemical calculations. 1. Introduction. According to theoretical studies, carbon nanotubes are pre- dicted to be either metallic or ...

  7. Properties of Commercial PVC Films with Respect to Electron Dosimetry

    DEFF Research Database (Denmark)

    Miller, Arne; Liqing, Xie

    The properties of three commercially available polyvinyl chloride (PVC) film supplies and one made without additives were tested with respect to their application as routine dose monitors at electron accelerators. Dose fractionation was found to increase the response and the post-irradiation heat...

  8. Structural, energetic and electronic properties of intercalated boron ...

    Indian Academy of Sciences (India)

    Abstract. The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nano- tubes on structural, energetic and electronic properties have been considered in this paper. The thermodynamic stability of BN nanotubes can be improved by the intercalation of cobalt or nickel. BN nanotubes can ...

  9. Effect of alloying on the electronic structure and magnetic properties ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 26; Issue 1. Effect of alloying on the electronic structure and magnetic properties of Fe, Co and Ni with Au and Ag. Ashish Bhattacharjee Mesbahuddin Ahmed Abhijit Mookerjee Amal Halder. Volume 26 Issue 1 January 2003 pp 199-205 ...

  10. Effects of Chemical Surface Treatment on Mechanical Properties of ...

    African Journals Online (AJOL)

    The morphology of the materials was studied using scanning electron microscopy (SEM). The fibre chemical modification improves its adhesion to the matrix as well as the mechanical properties of the composites. Keywords: Scanning Electron Microscopy, Sisal fiber, Tensile test, Unsaturated polyester resin ...

  11. Antifouling polymer brushes displaying antithrombogenic surface properties

    Czech Academy of Sciences Publication Activity Database

    de los Santos Pereira, Andres; Sheikh, S.; Blaszykowski, C.; Pop-Georgievski, Ognen; Fedorov, K.; Thompson, M.; Rodriguez-Emmenegger, Cesar

    2016-01-01

    Roč. 17, č. 3 (2016), s. 1179-1185 ISSN 1525-7797 R&D Projects: GA ČR(CZ) GJ15-09368Y; GA MŠk(CZ) ED1.1.00/02.0109 Grant - others:OPPK(XE) CZ.2.16/3.1.00/21545 Program:OPPK Institutional support: RVO:61389013 Keywords : polymer brushes * surface characterization * antifouling surfaces Subject RIV: BO - Biophysics Impact factor: 5.246, year: 2016

  12. Effect of impurity on electronic properties of carbon nano tubes

    International Nuclear Information System (INIS)

    Jalili, S.; Jafari, M.; Habibian, J.

    2008-01-01

    We have studied the effect of impurity on electronic properties of single-walled carbon nano tubes using Density Functional Theory. Electronic band structures and density of states of (4, 4) and (7, 0) carbon nano tubes in the presence of different amount of B and N impurities were calculated. It was found that these impurities have significant effect on the conductivity of carbon nano tubes. The metallic (4, 4) nano tube remains to be metallic after doping with B and N. The electronic properties of small gap semiconducting (7, 0) tube can extensively change in the presence of impurity. Our results indicate that B-doped and N-doped (7, 0) carbon nano tubes can be p-type and n-type semiconductors, respectively

  13. Surface hardening alloy VT6 of electric explosion and by electron beam

    International Nuclear Information System (INIS)

    Ivanov, Yu. F.; Kobzareva, T. Yu.; Gromov, V. E.; Soskova, N. A.; Budovskikh, E. A.; Raikov, S. V.

    2014-01-01

    The aim is to study the phase composition, structure and properties of the surface layer of the VT6 titanium alloy, subjected to combined treatment, consisting of alloying by the plasma of an electric explosion of a graphite fiber with a charge of the SiC powder and subsequent exposure by a high-intense electron beam. As a result of such treatment, a multiphase surface layer with a submicron and nanosize structure forms with the microhardness manifold exceeding its value in the sample volume are presented

  14. Comparative investigation of surface transfer doping of hydrogen terminated diamond by high electron affinity insulators

    Energy Technology Data Exchange (ETDEWEB)

    Verona, C.; Marinelli, Marco; Verona-Rinati, G. [Dip. di Ingegneria Industriale, Università di Roma “Tor Vergata,” Via del Politecnico 1, I-00133 Roma (Italy); Ciccognani, W.; Colangeli, S.; Limiti, E. [Dip. di Ingegneria Elettronica, Università di Roma “Tor Vergata,” Via del Politecnico 1, I-00133 Roma (Italy)

    2016-07-14

    We report on a comparative study of transfer doping of hydrogenated single crystal diamond surface by insulators featured by high electron affinity, such as Nb{sub 2}O{sub 5}, WO{sub 3}, V{sub 2}O{sub 5}, and MoO{sub 3}. The low electron affinity Al{sub 2}O{sub 3} was also investigated for comparison. Hole transport properties were evaluated in the passivated hydrogenated diamond films by Hall effect measurements, and were compared to un-passivated diamond films (air-induced doping). A drastic improvement was observed in passivated samples in terms of conductivity, stability with time, and resistance to high temperatures. The efficiency of the investigated insulators, as electron accepting materials in hydrogenated diamond surface, is consistent with their electronic structure. These surface acceptor materials generate a higher hole sheet concentration, up to 6.5 × 10{sup 13} cm{sup −2}, and a lower sheet resistance, down to 2.6 kΩ/sq, in comparison to the atmosphere-induced values of about 1 × 10{sup 13} cm{sup −2} and 10 kΩ/sq, respectively. On the other hand, hole mobilities were reduced by using high electron affinity insulator dopants. Hole mobility as a function of hole concentration in a hydrogenated diamond layer was also investigated, showing a well-defined monotonically decreasing trend.

  15. Properties of the electron cloud in a high-energy positron and electron storage ring

    Directory of Open Access Journals (Sweden)

    K. C. Harkay

    2003-03-01

    Full Text Available Low-energy, background electrons are ubiquitous in high-energy particle accelerators. Under certain conditions, interactions between this electron cloud and the high-energy beam can give rise to numerous effects that can seriously degrade the accelerator performance. These effects range from vacuum degradation to collective beam instabilities and emittance blowup. Although electron-cloud effects were first observed two decades ago in a few proton storage rings, they have in recent years been widely observed and intensely studied in positron and proton rings. Electron-cloud diagnostics developed at the Advanced Photon Source enabled for the first time detailed, direct characterization of the electron-cloud properties in a positron and electron storage ring. From in situ measurements of the electron flux and energy distribution at the vacuum chamber wall, electron-cloud production mechanisms and details of the beam-cloud interaction can be inferred. A significant longitudinal variation of the electron cloud is also observed, due primarily to geometrical details of the vacuum chamber. Such experimental data can be used to provide realistic limits on key input parameters in modeling efforts, leading ultimately to greater confidence in predicting electron-cloud effects in future accelerators.

  16. Properties of the electron cloud in a high-energy positron and electron storage ring

    International Nuclear Information System (INIS)

    Harkay, K.C.; Rosenberg, R.A.

    2003-01-01

    Low-energy, background electrons are ubiquitous in high-energy particle accelerators. Under certain conditions, interactions between this electron cloud and the high-energy beam can give rise to numerous effects that can seriously degrade the accelerator performance. These effects range from vacuum degradation to collective beam instabilities and emittance blowup. Although electron-cloud effects were first observed two decades ago in a few proton storage rings, they have in recent years been widely observed and intensely studied in positron and proton rings. Electron-cloud diagnostics developed at the Advanced Photon Source enabled for the first time detailed, direct characterization of the electron-cloud properties in a positron and electron storage ring. From in situ measurements of the electron flux and energy distribution at the vacuum chamber wall, electron-cloud production mechanisms and details of the beam-cloud interaction can be inferred. A significant longitudinal variation of the electron cloud is also observed, due primarily to geometrical details of the vacuum chamber. Such experimental data can be used to provide realistic limits on key input parameters in modeling efforts, leading ultimately to greater confidence in predicting electron-cloud effects in future accelerators.

  17. Electronic and mechanical properties of chemically functionalized nanowires

    Science.gov (United States)

    Bidasaria, Sanjay K.

    2009-12-01

    Organic and inorganic nanostructured materials, nano- and mesoscale objects and devices, and their integration into existing microelectronic technologies have been at the center of recent fundamental and applied research in nanotechnology. One of the critical needs is to develop an enhanced predictive capability of structure-property correlations and enable robust high performance systems by design. My thesis work was concerned with the theoretical and experimental studies of electronic and mechanical properties of chemically functionalized nanowires. I will first describe a theoretical approach for investigating structure-property correlations in atomic-sized metallic wires based on the Density Functional Theory (DFT) for structure calculations and the Non-equilibrium Green's Function (NEGF) technique for electronic transport properties simulations. This synergistic approach is shown to yield the atomic structure of the smallest niobium nanowires. Furthermore, the method was applied to simulate electronic properties of chemically functionalized graphene nanoribbons. Further, I will demonstrate an experimental technique for simultaneous measurements of force and conductance in atomic-size objects based on quartz tuning fork piezoelectric sensors. A peculiar scaling effect, relevant for a broad range of test and measurement applications, namely the squeeze film effect, was observed during the development of the sensors. Using theoretical analysis based on finite element simulations of the hydrodynamic behavior of the sensors in a broad range of ambient conditions, I explain the observed phenomenon.

  18. Machine learning of molecular electronic properties in chemical compound space

    International Nuclear Information System (INIS)

    Montavon, Grégoire; Müller, Klaus-Robert; Rupp, Matthias; Gobre, Vivekanand; Hansen, Katja; Tkatchenko, Alexandre; Vazquez-Mayagoitia, Alvaro; Anatole von Lilienfeld, O

    2013-01-01

    The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel and predictive structure–property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning model, trained on a database of ab initio calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity and excitation energies. The machine learning model is based on a deep multi-task artificial neural network, exploiting the underlying correlations between various molecular properties. The input is identical to ab initio methods, i.e. nuclear charges and Cartesian coordinates of all atoms. For small organic molecules, the accuracy of such a ‘quantum machine’ is similar, and sometimes superior, to modern quantum-chemical methods—at negligible computational cost. (paper)

  19. Electronic structure, molecular bonding and potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ruedenberg, K. [Ames Laboratory, IA (United States)

    1993-12-01

    By virtue of the universal validity of the generalized Born-Oppenheimer separation, potential energy surfaces (PES`) represent the central conceptual as well as quantitative entities of chemical physics and provide the basis for the understanding of most physicochemical phenomena in many diverse fields. The research in this group deals with the elucidation of general properties of PES` as well as with the quantitative determination of PES` for concrete systems, in particular pertaining to reactions involving carbon, oxygen, nitrogen and hydrogen molecules.

  20. Coupling of mechanical and electronic properties of carbon nanotubes.

    Science.gov (United States)

    Cristancho, Dahiyana; Benitez, Laura; Seminario, Jorge M

    2013-12-01

    Because of the potential importance of carbon nanotubes (CNT) in renewable energy and other fields, molecular orbital ab initio calculations are used to study the relation between mechanical and electronic properties of such structures. We estimate a modulus of elasticity of 1.3 TPa and find out that the mechanism of CNT structure deformation is dependent on their chirality. Armchair and chiral nanotubes have ductile deformation fracture while zigzag have both ductile and brittle; on the other hand armchair nanotubes fracture and form two caps while chiral nanotubes adopt a helical-structure conformation. In addition, the energy gap between occupied and unoccupied molecular orbitals increases when nanotubes are under plastic deformation. This strong coupling between mechanical and electrical properties can be used to tune CNT mechanically to specific electronic bandgaps, affecting directly their electromagnetic absorption properties.

  1. Intellectual property in consumer electronics, software and technology startups

    CERN Document Server

    Halt, Jr , Gerald B; Stiles, Amber R; Fesnak, Robert

    2014-01-01

    This book provides a comprehensive guide to procuring, utilizing and monetizing intellectual property rights, tailored for readers in the high-tech consumer electronics and software industries, as well as technology startups.  Numerous, real examples, case studies and scenarios are incorporated throughout the book to illustrate the topics discussed.  Readers will learn what to consider throughout the various creative phases of a product’s lifespan from initial research and development initiatives through post-production.  Readers will gain an understanding of the intellectual property protections afforded to U.S. corporations, methods to pro-actively reduce potential problems, and guidelines for future considerations to reduce legal spending, prevent IP theft, and allow for greater profitability from corporate innovation and inventiveness. • Offers a comprehensive guide to intellectual property for readers in high-tech consumer electronics, software and technology startups; • Uses real case studies...

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

    Science.gov (United States)

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

    2018-01-01

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

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

    International Nuclear Information System (INIS)

    Pei Xianqiang; Li Yan; Wang Qihua; Sun Xiaojun

    2009-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2009-03-15

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

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

    Science.gov (United States)

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

    2009-03-01

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

  6. Tuning antimicrobial properties of biomimetic nanopatterned surfaces.

    Science.gov (United States)

    Michalska, Martyna; Gambacorta, Francesca; Divan, Ralu; Aranson, Igor S; Sokolov, Andrey; Noirot, Philippe; Laible, Philip D

    2018-04-05

    Nature has amassed an impressive array of structures that afford protection from microbial colonization/infection when displayed on the exterior surfaces of organisms. Here, controlled variation of the features of mimetics derived from etched silicon allows for tuning of their antimicrobial efficacy. Materials with nanopillars up to 7 μm in length are extremely effective against a wide range of microbial species and exceed the performance of natural surfaces; in contrast, materials with shorter/blunter nanopillars (<2 μm) selectively killed specific species. Using a combination of microscopies, the mechanisms by which bacteria are killed are demonstrated, emphasizing the dependence upon pillar density and tip geometry. Additionally, real-time imaging reveals how cells are immobilized and killed rapidly. Generic or selective protection from microbial colonization could be conferred to surfaces [for, e.g., internal medicine, implants (joint, dental, and cosmetic), food preparation, and the agricultural industry] patterned with these materials as coatings.

  7. Relation between surface crystallography and surface electron structure of the superlattice

    Czech Academy of Sciences Publication Activity Database

    Bartoš, Igor; Strasser, T.; Schattke, W.

    2003-01-01

    Roč. 10, 2&3 (2003), s. 195-199 ISSN 0218-625X R&D Projects: GA AV ČR IAA1010108 Institutional research plan: CEZ:AV0Z1010914 Keywords : surface electron structure * superlattices * one-step photoemission Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.586, year: 2003

  8. Composition and physical properties of Enceladus' surface

    Science.gov (United States)

    Brown, R.H.; Clark, R.N.; Buratti, B.J.; Cruikshank, D.P.; Barnes, J.W.; Mastrapa, R.M.E.; Bauer, J.; Newman, S.; Momary, T.; Baines, K.H.; Bellucci, G.; Capaccioni, F.; Cerroni, P.; Combes, M.; Coradini, A.; Drossart, P.; Formisano, V.; Jaumann, R.; Langavin, Y.; Matson, D.L.; McCord, T.B.; Nelson, R.M.; Nicholson, P.D.; Sicardy, B.; Sotin, Christophe

    2006-01-01

    Observations of Saturn's satellite Enceladus using Cassini's Visual and Infrared Mapping Spectrometer instrument were obtained during three flybys of Enceladus in 2005. Enceladus' surface is composed mostly of nearly pure water ice except near its south pole, where there are light organics, CO2, and amorphous and crystalline water ice, particularly in the region dubbed the "tiger stripes." An upper limit of 5 precipitable nanometers is derived for CO in the atmospheric column above Enceladus, and 2% for NH 3 in global surface deposits. Upper limits of 140 kelvin (for a filled pixel) are derived for the temperatures in the tiger stripes.

  9. Stereoscopic and photometric surface reconstruction in scanning electron microscopy

    International Nuclear Information System (INIS)

    Scherer, S.

    2000-01-01

    The scanning electron microscope (SEM) is one of the most important devices to examine microscopic structures as it offers images of a high contrast range with a large depth of focus. Nevertheless, three-dimensional measurements, as desired in fracture mechanics, have previously not been accomplished. This work presents a system for automatic, robust and dense surface reconstruction in scanning electron microscopy combining new approaches in shape from stereo and shape from photometric stereo. The basic theoretical assumption for a known adaptive window algorithm is shown not to hold in scanning electron microscopy. A constraint derived from this observation yields a new, simplified, hence faster calculation of the adaptive window. The correlation measure itself is obtained by a new ordinal measure coefficient. Shape from photometric stereo in the SEM is formulated by relating the image formation process with conventional photography. An iterative photometric ratio reconstruction is invented based on photometric ratios of backscatter electron images. The performance of the proposed system is evaluated using ground truth data obtained by three alternative shape recovery devices. Most experiments showed relative height accuracy within the tolerances of the alternative devices. (author)

  10. Electron Density Determination, Bonding and Properties of Tetragonal Ferromagnetic Intermetallics

    Energy Technology Data Exchange (ETDEWEB)

    Wiezorek, Jorg [Univ. of Pittsburgh, PA (United States)

    2016-09-01

    The project developed quantitative convergent-beam electron diffraction (QCBED) methods by energy-filtered transmission electron microscopy (EFTEM) and used them in combination with density functional theory (DFT) calculations to study the electron density distribution in metallic and intermetallic phases with different cubic and non-cubic crystal structures that comprise elements with d-electron shells. The experimental methods developed here focus on the bonding charge distribution as one of the quantum mechanical characteristics central for understanding of intrinsic properties and validation of DFT calculations. Multiple structure and temperature factors have been measured simultaneously from nano-scale volumes of high-quality crystal with sufficient accuracy and precision for comparison with electron density distribution calculations by DFT. The often anisotropic temperature factors for the different atoms and atom sites in chemically ordered phases can differ significantly from those known for relevant pure element crystals due to bonding effects. Thus they have been measured from the same crystal volumes from which the structure factors have been determined. The ferromagnetic ordered intermetallic phases FePd and FePt are selected as model systems for 3d-4d and 3d-5d electron interactions, while the intermetallic phases NiAl and TiAl are used to probe 3d-3p electron interactions. Additionally, pure transition metal elements with d-electrons have been studied. FCC metals exhibit well defined delocalized bonding charge in tetrahedral sites, while less directional, more distributed bonding charge attains in BCC metals. Agreement between DFT calculated and QCBED results degrades as d-electron levels fill in the elements, and for intermetallics as d-d interactions become prominent over p-d interactions. Utilizing the LDA+U approach enabled inclusion of onsite Coulomb-repulsion effects in DFT calculations, which can afford improved agreements with QCBED results

  11. Electronic properties of corrugated graphene: the Heisenberg principle and wormhole geometry in the solid state.

    Science.gov (United States)

    Atanasov, Victor; Saxena, Avadh

    2011-05-04

    Adopting a purely two-dimensional relativistic equation for graphene's carriers contradicts the Heisenberg uncertainty principle since it requires setting the off-the-surface coordinate of a three-dimensional wavefunction to zero. Here we present a theoretical framework for describing graphene's massless relativistic carriers in accordance with this most fundamental of all quantum principles. A gradual confining procedure is used to restrict the dynamics onto a surface and normal to the surface parts, and in the process the embedding of this surface into the three-dimensional world is accounted for. As a result an invariant geometric potential arises in the surface part which scales linearly with the mean curvature and shifts the Fermi energy of the material proportional to bending. Strain induced modification of the electronic properties or 'straintronics' is clearly an important field of study in graphene. This opens an avenue to producing electronic devices: micro- and nano-electromechanical systems (MEMS and NEMS), where the electronic properties are controlled by geometric means and no additional alteration of graphene is necessary. The appearance of this geometric potential also provides us with clues as to how quantum dynamics looks in the curved space-time of general relativity. In this context we explore a two-dimensional cross-section of the wormhole geometry, realized with graphene as a solid state thought experiment. © 2011 IOP Publishing Ltd

  12. 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.

  13. surface properties of electrochemically reduced viscose rayon ...

    African Journals Online (AJOL)

    DJFLEX

    A viscose rayon based activated carbon cloth (ACC) was electrochemically reduced under a wide ... Electrochemical reduction resulted in a loss of 28% BET surface .... electrodes. As shown in. Figure 1. Schematic of the electrochemical cell used for electrochemical reduction. Figure 1, the anodes were placed at equal.

  14. SURFACE PROPERTIES AND CATALYTIC PERFORMANCE OF Pt ...

    African Journals Online (AJOL)

    Perovskite-type La2 –xSrxCoO4 mixed oxides have been prepared by calcination at various temperatures of precipitates obtained from aqueous solutions in the presence of citric or ethylenediamintetraacetic (EDTA) acids, and have been studied by X-ray diffraction (XRD), surface area (BET) measurements, temperature ...

  15. Wetting Properties of Molecularly Rough Surfaces

    Czech Academy of Sciences Publication Activity Database

    Svoboda, Martin; Malijevský, Alexandr; Lísal, Martin

    2015-01-01

    Roč. 143, č. 10 (2015), s. 104701 ISSN 0021-9606 R&D Projects: GA ČR GA13-09914S; GA MŠk LH12020 Institutional support: RVO:67985858 Keywords : contant-angle * solid-surface * dynamics Subject RIV: BJ - Thermodynamics Impact factor: 2.894, year: 2015

  16. Effect of MeV Electron Radiation on Europa’s Surface Ice Analogs

    Science.gov (United States)

    Gudipati, Murthy; Henderson, Bryana; Bateman, Fred

    2017-10-01

    MeV electrons that impact Europa’s trailing hemisphere and cause both physical and chemical alteration of the surface and near-surface. The trailing hemisphere receives far lower fluxes above 25 MeV as compared with lower energy particles, but can cause significant chemical and physical modifications at these energies. With NASA's planned Europa Clipper mission and a Europa Lander Concept on the horizon, it is critical to understand and quantify the effect of Europa’s radiation environment on the surface and near surface.Electrons penetrate through ice by far the deepest at any given energy compared to protons and ions, making the role of electrons very important to understand. In addition, secondary radiation - Bremsstrahlung, in X-ray wavelengths - is generated during high-energy particle penetration through solids. Secondary X-rays are equally lethal to life and penetrate even deeper than electrons, making the cumulative effect of radiation on damaging organic matter on the near surface of Europa a complex process that could have effects several meters below Europa’s surface. Other physical properties such as coloration could be caused by radiation.In order to quantify this effect under realistic Europa trailing hemisphere conditions, we devised, built, tested, and obtained preliminary results using our ICE-HEART instrument prototype totally funded by JPL’s internal competition funding for Research and Technology Development. Our Ice Chamber for Europa High-Energy Electron And Radiation-Environment Testing (ICE-HEART) operates at ~100 K. We have also implemented a magnet that is used to remove primary electrons subsequent to passing through an ice column, in order to determine the flux of secondary X-radiation and its penetration through ice.Some of the first results from these studies will be presented and their relevance to understand physical and chemical properties of Europa’s trailing hemisphere surface.This work has been carried out at Jet

  17. Electronic structure at metal-smiconductor surfaces and interfaces: effects of disorder

    International Nuclear Information System (INIS)

    Rodrigues, D.E.

    1988-01-01

    The main concern of this work is the study of the electronic structure at metal and semiconductor surfaces or interfaces, with special emphasis in the effects of disorder and local microstructure upon them. Various factors which determine this structure are presented and those of central importance are identified. A model that allows the efficient and exact calculation of the local density of states at disordered interfaces is described. This model is based on a tight-binding hamiltonian that has enough flexibility so as to allow an adequate description of real solids. The disorder is taken into account by including stochastic perturbations in the diagonal elements of the hamiltonian in a site orbital basis. These perturbations are taken at each layer from a lorentzian probability distribution. An exact expression for the calculation of the local density of states is derived and applied to a model surface built up from a type orbitals arranged in a simple cubic lattice. The effects of disorder on the local densities of states and on the existence of surface Tamm states are studied. The properties of the electronic states with this kind of model of disorder are considered. The self-consistent calculation of the electronic structure of the Si(111) - (1x1) surface is presented. The effects of disorder on the electronic properties such as the work function or the position of surface states within the gap are evaluated. The surface of the metallic compound NiSi 2 is also treated. The first self-consistent calculation of the electronic structure of its (111) surface is presented. The electronic structure of the Si/NiSi 2 (111) interfaces is calculated for the two types of junctions that can be grown experimentally. The origin of the difference between the Schottky barrier heights at both interfaces is discussed. The results are compared with available experimental data. The implications of this calculation on existing theories about the microscopic mechanism that causes

  18. Magnetic properties and core electron binding energies of liquid water

    Science.gov (United States)

    Galamba, N.; Cabral, Benedito J. C.

    2018-01-01

    The magnetic properties and the core and inner valence electron binding energies of liquid water are investigated. The adopted methodology relies on the combination of molecular dynamics and electronic structure calculations. Born-Oppenheimer molecular dynamics with the Becke and Lee-Yang-Parr functionals for exchange and correlation, respectively, and includes an empirical correction (BLYP-D3) functional and classical molecular dynamics with the TIP4P/2005-F model were carried out. The Keal-Tozer functional was applied for predicting magnetic shielding and spin-spin coupling constants. Core and inner valence electron binding energies in liquid water were calculated with symmetry adapted cluster-configuration interaction. The relationship between the magnetic shielding constant σ(17O), the role played by the oxygen atom as a proton acceptor and donor, and the tetrahedral organisation of liquid water are investigated. The results indicate that the deshielding of the oxygen atom in water is very dependent on the order parameter (q) describing the tetrahedral organisation of the hydrogen bond network. The strong sensitivity of magnetic properties on changes of the electronic density in the nuclei environment is illustrated by a correlation between σ(17O) and the energy gap between the 1a1[O1s] (core) and the 2a1 (inner valence) orbitals of water. Although several studies discussed the eventual connection between magnetic properties and core electron binding energies, such a correlation could not be clearly established. Here, we demonstrate that for liquid water this correlation exists although involving the gap between electron binding energies of core and inner valence orbitals.

  19. Extremely confined gap surface-plasmon modes excited by electrons

    DEFF Research Database (Denmark)

    Raza, Søren; Stenger, Nicolas; Pors, Anders Lambertus

    2014-01-01

    EELS to ultra-sharp convex grooves in gold, we directly probe extremely confined gap surface-plasmon (GSP) modes excited by swift electrons in nanometre-wide gaps. We reveal the resonance behaviour associated with the excitation of the antisymmetric GSP mode for extremely small gap widths, down to ~5...... nm. We argue that excitation of this mode, featuring very strong absorption, has a crucial role in experimental realizations of non-resonant light absorption by ultra-sharp convex grooves with fabrication-induced asymmetry. The occurrence of the antisymmetric GSP mode along with the fundamental GSP...

  20. Metals: Phonon states, electron states and Fermi surfaces. Subvolume a

    International Nuclear Information System (INIS)

    Dederichs, P.H.; Schober, H.; Sellmyer, D.J.

    1981-01-01

    This collection of tables and diagrams is the first contribution to a larger programme aiming at a complete and critical tabulation of reliable data relevant to metal physics. No such complete collection exists at present, and these tables should fill a long felt need of both experimentalists and theoreticians. Group III in the New Series of the Landolt-Boernstein tables deals with Crystal and Solid State Physics. Volume III/13 to which this subvolume 13a belongs will cover all data published up to 1980 on phonon and electron states and Fermi surfaces in metals. Both experimental and theoretical results are included. (orig./WL)

  1. Electronic-state control of amino acids on semiconductor surfaces

    International Nuclear Information System (INIS)

    Oda, Masato; Nakayama, Takashi

    2005-01-01

    Electronic structures of amino acids on the Si(1 1 1) surfaces are investigated by using ab initio Hartree-Fock calculations. It is shown that among various polar amino acids, a histidine is the only one that can be positively ionized when hole carriers are supplied in the Si substrate, by transferring the hole charge from Si substrate to an amino acid. This result indicates that the ionization of a histidine, which will activate the protein functions, can be controlled electrically by producing amino acid/Si junctions

  2. Transitions to improved core electron heat confinement triggered by low order rational magnetic surfaces in the stellarator TJ-II

    International Nuclear Information System (INIS)

    Estrada, T.; Medina, F.; Lopez-Bruna, D.; AscasIbar, E.; BalbIn, R.; Cappa, A.; Castejon, F.; Eguilior, S.; Fernandez, A.; Guasp, J.; Hidalgo, C.; Petrov, S.

    2007-01-01

    Transitions to improved core electron heat confinement are triggered by low order rational magnetic surfaces in TJ-II electron cyclotron heated (ECH) plasmas. Experiments are performed changing the magnetic shear around the rational surface n = 3/m = 2 to study its influence on the transition; ECH power modulation is used to look at transport properties. The improvement in the electron heat confinement shows no obvious dependence on the magnetic shear. Transitions triggered by the rational surface n = 4/m = 2 show, in addition, an increase in the ion temperature synchronized with the increase in the electron temperature. Ion temperature changes had not been previously observed either in TJ-II or in any other helical device. SXR measurements demonstrate that, under certain circumstances, the rational surface positioned inside the plasma core region precedes and provides a trigger for the transition

  3. Electronic and structural characterizations of unreconstructed {l_brace}0001{r_brace} surfaces and the growth of graphene overlayers

    Energy Technology Data Exchange (ETDEWEB)

    Emtsev, Konstantin

    2009-06-03

    The present work is focused on the characterization of the clean unreconstructed SiC{l_brace}0001{r_brace} surfaces and the growth of graphene overlayers thereon. Electronic properties of SiC surfaces and their interfaces with graphene and few layer graphene films were investigated by means of angle resolved photoelectron spectroscopy, X-ray photoelectron spectroscopy and low energy electron diffraction. Structural characterizations of the epitaxial graphene films grown on SiC were carried out by atomic force microscopy and low energy electron microscopy. Supplementary data was obtained by scanning tunneling microscopy. (orig.)

  4. Electron transport properties of ordered networks using carbon nanotubes

    International Nuclear Information System (INIS)

    Romo-Herrera, J M; Terrones, M; Terrones, H; Meunier, Vincent

    2008-01-01

    The electronic transport properties of ordered networks using carbon nanotubes as building blocks (ON-CNTs) are investigated within the framework of a multiterminal Landauer-Buttiker formalism using an s,p x ,p y ,p z parameterization of the tight-binding Hamiltonian for carbon. The networks exhibit electron pathway selectiveness, which is shown to depend on the atomic structure of the network nodes imposed by the specific architecture of the network and the distribution of its defects (non-hexagonal rings). This work represents the first understandings towards leading current through well-defined trajectories along an organic nanocircuit

  5. Electronic, mechanical and dielectric properties of silicane under tensile strain

    Energy Technology Data Exchange (ETDEWEB)

    Jamdagni, Pooja, E-mail: j.poojaa1228@gmail.com; Sharma, Munish; Ahluwalia, P. K. [Physics Department, Himachal Pradesh University, Shimla, Himachal Pradesh, India 171005 (India); Kumar, Ashok [Physics Department, Panjab University, Chandigarh, India, 160014 (India); Thakur, Anil [Physics Department, Govt. Collage Solan, Himachal Pradesh, India,173212 (India)

    2015-05-15

    The electronic, mechanical and dielectric properties of fully hydrogenated silicene i.e. silicane in stable configuration are studied by means of density functional theory based calculations. The band gap of silicane monolayer can be flexibly reduced to zero when subjected to bi-axial tensile strain, leading to semi-conducting to metallic transition, whereas the static dielectric constant for in-plane polarization increases monotonically with increasing strain. Also the EEL function show the red shift in resonance peak with tensile strain. Our results offer useful insight for the application of silicane monolayer in nano-optical and electronics devices.

  6. Electronic, mechanical and dielectric properties of silicane under tensile strain

    International Nuclear Information System (INIS)

    Jamdagni, Pooja; Sharma, Munish; Ahluwalia, P. K.; Kumar, Ashok; Thakur, Anil

    2015-01-01

    The electronic, mechanical and dielectric properties of fully hydrogenated silicene i.e. silicane in stable configuration are studied by means of density functional theory based calculations. The band gap of silicane monolayer can be flexibly reduced to zero when subjected to bi-axial tensile strain, leading to semi-conducting to metallic transition, whereas the static dielectric constant for in-plane polarization increases monotonically with increasing strain. Also the EEL function show the red shift in resonance peak with tensile strain. Our results offer useful insight for the application of silicane monolayer in nano-optical and electronics devices

  7. [Biological properties of Lactobacillus surface proteins].

    Science.gov (United States)

    Buda, Barbara; Dylus, Ewa; Górska-Frączek, Sabina; Brzozowska, Ewa; Gamian, Andrzej

    2013-04-04

    Lactobacillus, a genus of Gram-positive bacteria, includes many strains of probiotic microflora. Probiotics, by definition, are living microorganisms that exert beneficial effects on the host organism. The morphology and physiology of the Lactobacillus bacterial genus are described. The structure of the cell wall of Gram-positive bacteria is discussed. The surface S-layer of Lactobacillus composed of proteins (SLP) with low molecular mass is presented. Cell surface proteins participating in the regulation of growth and survival of the intestinal epithelium cells are characterized. The influence of stress factors such as increased temperature, pH, and enzymes of gastric and pancreatic juice on SLP expression is described. The ability of binding of heavy metal ions by S-layer proteins is discussed. The characteristics of these structures, including the ability to adhere to epithelial cells, and the inhibition of invasion of pathogenic microflora of type Shigella, Salmonella, Escherichia coli and Clostridium and their toxins, are presented. 

  8. Sputtering properties of tungsten 'fuzzy' surfaces

    International Nuclear Information System (INIS)

    Nishijima, D.; Baldwin, M.J.; Doerner, R.P.; Yu, J.H.

    2011-01-01

    Sputtering yields of He-induced W 'fuzzy' surfaces bombarded by Ar have been measured in the linear divertor plasma simulator PISCES-B. It is found that the sputtering yield of a fuzzy surface, Y fuzzy , decreases with increasing fuzzy layer thickness, L, and saturates at ∼10% of that of a smooth surface, Y smooth , at L > 1 μm. The reduction in the sputtering yield is suspected to be due mainly to the porous structure of fuzz, since the ratio, Y fuzzy /Y smooth follows (1 - p fuzz ), where p fuzz is the fuzz porosity. Further, Y fuzzy /Y smooth is observed to increase with incident ion energy, E i . This may be explained by an energy dependent change in the angular distribution of sputtered W atoms, since at lower E i , the angular distribution is observed to become more butterfly-shaped. That is, a larger fraction of sputtered W atoms can line-of-sight deposit/stick onto neighboring fuzz nanostructures for lower E i butterfly distributions, resulting in lower ratio of Y fuzzy /Y smooth .

  9. Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress

    OpenAIRE

    Monserrat, Bartomeu; Drummond, N. D.; Needs, R. J.

    2013-01-01

    A unified approach is used to study vibrational properties of periodic systems with first-principles methods and including anharmonic effects. Our approach provides a theoretical basis for the determination of phonon-dependent quantities at finite temperatures. The low-energy portion of the Born-Oppenheimer energy surface is mapped and used to calculate the total vibrational energy including anharmonic effects, electron-phonon coupling, and the vibrational contribution to the stress tensor. W...

  10. Electronic properties of H-terminated diamond in electrolyte solutions

    Czech Academy of Sciences Publication Activity Database

    Nebel, C.E.; Rezek, Bohuslav; Shin, D.; Watanabe, H.; Yamamoto, T.

    2006-01-01

    Roč. 99, č. 3 (2006), 033711/1-033711/4 ISSN 0021-8979 Institutional research plan: CEZ:AV0Z10100521 Keywords : surface conductivity * electrochemical analytical methods * electrical properties of semiconductor–electrolyte contacts Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.316, year: 2006

  11. The role of electron induced secondary electron emission from SiO2 surfaces in capacitively coupled radio frequency plasmas operated at low pressures

    Science.gov (United States)

    Horváth, B.; Daksha, M.; Korolov, I.; Derzsi, A.; Schulze, J.

    2017-12-01

    The effects of electron induced secondary electron (SE) emission from SiO2 electrodes in single-frequency capacitively coupled plasmas (CCPs) are studied by particle-in-cell/Monte Carlo collisions (PIC/MCC) simulations in argon gas at 0.5 Pa for different voltage amplitudes. Unlike conventional simulations, we use a realistic model for the description of electron-surface interactions, which takes into account the elastic reflection and the inelastic backscattering of electrons, as well as the emission of electron induced SEs (δ-electrons). The emission coefficients corresponding to these elementary processes are determined as a function of the electron energy and angle of incidence, taking the properties of the surface into account. Compared to the results obtained by using a simplified model for the electron-surface interaction, widely used in PIC/MCC simulations of CCPs, which includes only elastic electron reflection at a constant probability of 0.2, strongly different electron power absorption and ionization dynamics are observed. We find that ion induced SEs (γ-electrons) emitted at one electrode and accelerated to high energies by the local sheath electric field propagate through the plasma almost collisionlessly and impinge on the opposing sheath within a few nanoseconds. Depending on the instantaneous local sheath voltage these energetic electrons are either reflected by the sheath electric field or they hit the electrode surface, where each γ-electron can generate multiple δ-electrons upon impact. These electron induced SEs are accelerated back into the plasma by the momentary sheath electric field and can again generate δ-electrons at the opposite electrode after propagating through the plasma bulk. Overall, a complex dynamics of γ- and δ-electrons is observed including multiple reflections between the boundary sheaths. At high voltages, the electron induced SE emission is found to strongly affect the plasma density and the ionization dynamics and

  12. Electromagnetic surface waves at the interface of a relativistic electron beam with vacuum

    International Nuclear Information System (INIS)

    Shoucri, M.M.; Gagne, R.R.J.

    1977-01-01

    The dispersion relation for electromagnetic surface waves propagating at the interface between a relativistic electron beam and vacuum is derived. The excitation of surface modes in a plasma at rest by a relativistic electron beam is discussed

  13. Tribological Behavior of Coating Cr Layer on 40Cr after Surface Electron Beam Pretreatment

    Science.gov (United States)

    Hu, J. J.; Wang, J.; Jiang, P.; Xu, H. B.; Li, H.; Hou, T. F.

    2017-12-01

    In this study,the friction and wear behavior of PVD coatings which were treated by 5 different processes,based on gear material-40Cr. Analyzing the effects of treating the gear material with electron beam in combination with magnetron sputtering on it,for dry friction and wear properties.The result showed that the electron beam pretreated substrate was useful to improve the tribological performance of coating material.Furthermore, the surface roughness of coating, the bonding force between substrate and coating as well as the load are the main factors affecting the tribological performance of this coating. Most importantly, the contribution of plowing effect on friction coefficient should be considered when the surface roughness is high.

  14. Surface conditions and viscoelastic properties of the denture liner Permaflex.

    Science.gov (United States)

    Buch, D; Beal, Y

    1995-01-01

    This in vitro study evaluated the viscoelastic properties of Permaflex compared to other soft lining materials. The surface condition of this material was also investigated under both laboratory and simulated clinical conditions and with and without the application of a varnish. The tests provided practical instructions for the use of Permaflex, which showed good adaptive properties to stress and surface condition initially and after adjustment.

  15. Enhanced electromagnetic properties of nickel nanoparticiles dispersed carbon fiber via electron beam irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Yeong Ju; Kim, Hyun Bin; Lee, Seung Jun; Kang, Phil Hyun [Korea Atomic Energy Research Institute, Jeongeup (Korea, Republic of)

    2015-02-15

    Carbon fiber has received much attention owing to its properties, including a large surface-to-volume ratio, chemical and thermal stability, high thermal and electrical conductivity, and high mechanical strengths. In particular, magnetic nanopowder dispersed carbon fiber has been attractive in technological applications such as the electrochemical capacitor and electromagnetic wave shielding. In this study, the nickel-oxide-nanoparticle dispersed polyacrylonitrile (PAN) fibers were prepared through an electrospinning method. Electron beam irradiation was carried out with a 2.5 MeV beam energy to stabilize the materials. The samples were then heat treated for stabilization and carbonization. The nanofiber surface was analyzed using a field emission scanning electron microscope (FE-SEM). The crystal structures of the carbon matrix and nickel nanopowders were analysed using X-ray diffraction (XRD). In addition, the magnetic and electrical properties were analyzed using a vibrating sample magnetometer (VSM) and 4 point probe. As the irradiation dose increases, the density of the carbon fiber was increased. In addition, the electrical properties of the carbon fiber improved through electron beam irradiation. This is because the amorphous region of the carbon fiber decreases. This electron beam effect of PAN fibers containing nickel nanoparticles confirmed their potential as a high performance carbon material for various applications.

  16. Enhanced electromagnetic properties of nickel nanoparticiles dispersed carbon fiber via electron beam irradiation

    International Nuclear Information System (INIS)

    Lee, Yeong Ju; Kim, Hyun Bin; Lee, Seung Jun; Kang, Phil Hyun

    2015-01-01

    Carbon fiber has received much attention owing to its properties, including a large surface-to-volume ratio, chemical and thermal stability, high thermal and electrical conductivity, and high mechanical strengths. In particular, magnetic nanopowder dispersed carbon fiber has been attractive in technological applications such as the electrochemical capacitor and electromagnetic wave shielding. In this study, the nickel-oxide-nanoparticle dispersed polyacrylonitrile (PAN) fibers were prepared through an electrospinning method. Electron beam irradiation was carried out with a 2.5 MeV beam energy to stabilize the materials. The samples were then heat treated for stabilization and carbonization. The nanofiber surface was analyzed using a field emission scanning electron microscope (FE-SEM). The crystal structures of the carbon matrix and nickel nanopowders were analysed using X-ray diffraction (XRD). In addition, the magnetic and electrical properties were analyzed using a vibrating sample magnetometer (VSM) and 4 point probe. As the irradiation dose increases, the density of the carbon fiber was increased. In addition, the electrical properties of the carbon fiber improved through electron beam irradiation. This is because the amorphous region of the carbon fiber decreases. This electron beam effect of PAN fibers containing nickel nanoparticles confirmed their potential as a high performance carbon material for various applications

  17. The influence of surface functionalisation on the electrical properties and thermal stability of nanodiamonds

    Energy Technology Data Exchange (ETDEWEB)

    Welch, Joseph O; Li, Pei; Chaudhary, Aysha; Edgington, Robert; Jackman, Richard B., E-mail: r.jackman@ucl.ac.uk [London Centre for Nanotechnology and the Department of Electronic and Electrical Engineering, University College London, 17-19 Gordon Street, London WC1H 0AH (United Kingdom)

    2014-10-07

    Detonation nanodiamond (ND) has recently emerged as a useful new class of diamond material. However, to date there has been little investigation of the electrical properties of this material. Due to the nanoscale dimensions, the surface functionalisation of the individual ND is of particular importance to the characteristics of ND films. Here, hydrogen and oxygen termination of ND, verified using Fourier transform infrared spectroscopy, are shown to strongly influence the electronic properties of NDs. Hydrogen terminated ND exhibiting a far greater resilience to thermal decomposition when compared to the oxygen terminated NDs. Moreover, H-NDs also displayed so-called “surface conductivity,” a property displayed by hydrogen-terminated bulk diamond films, whilst O-NDs display properties high resistivity. These results indicate that under the correct conditions ND layers can display similar electrical properties to “bulk” diamond thin films.

  18. Electron and phonon transport in silicon nanowires: Atomistic approach to thermoelectric properties

    DEFF Research Database (Denmark)

    Markussen, Troels; Jauho, Antti-Pekka; Brandbyge, Mads

    2009-01-01

    vacancies. It is shown that the average phonon and electron transmissions through long SiNWs containing many vacancies can be accurately estimated from the scattering properties of the isolated vacancies using a recently proposed averaging method [Markussen et al., Phys. Rev. Lett. 99, 076803 (2007)]. We...... apply this averaging method to surface disordered SiNWs in the diameter range of 1–3 nm to compute the thermoelectric figure of merit ZT. It is found that the phonon transmission is affected more by the vacancies than the electronic transmission leading to an increased thermoelectric performance...

  19. Electron-beam-induced post-grafting polymerization of acrylic acid onto the surface of Kevlar fibers

    Science.gov (United States)

    Xu, Lu; Hu, Jiangtao; Ma, Hongjuan; Wu, Guozhong

    2018-04-01

    The surface of Kevlar fibers was successfully modified by electron beam (EB)-induced post-grafting of acrylic acid (AA). The generation of radicals in the fibers was confirmed by electron spin resonance (ESR) measurements, and the concentration of radicals was shown to increase as the absorbed dose increased, but decrease with increasing temperature. The influence of the synthesis conditions on the degree of grafting was also investigated. The surface microstructure and chemical composition of the modified Kevlar fibers were characterized by scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). The SEM images revealed that the surface of the grafted fibers was rougher than those of the pristine and irradiated fibers. XPS analysis confirmed an increase in C(O)OH groups on the surface of the Kevlar fibers, suggesting successful grafting of AA. These results indicate that EB-induced post-grafting polymerization is effective for modifying the surface properties of Kevlar fibers.

  20. Microscopical Studies of Structural and Electronic Properties of Semiconductors

    CERN Multimedia

    2002-01-01

    The electronic and structural properties of point defects in semiconductors, e.g. radiation defects, impurities or passivating defects can excellently be studied by the hyperfine technique of Perturbed Angular Correlation (PAC). The serious limitation of this method, the small number of chemically different radioactive PAC probe atoms can be widely overcome by means of ISOLDE. Providing shortliving isotopes, which represent common dopants as well as suitable PAC probe atoms, the ISOLDE facility enables a much broader application of PAC to problems in semiconductor physics.\\\\ Using the probe atom $^{111m}$ Cd , the whole class of III-V compounds becomes accessible for PAC investigations. First successful experiments in GaAs, InP and GaP have been performed, concerning impurity complex formation and plasma induced defects. In Si and Ge, the electronic properties~-~especially their influence on acceptor-donor interaction~-~could be exemplarily st...

  1. Stability, elastic properties, and electronic structure of germanane nanoribbons

    International Nuclear Information System (INIS)

    Dong, Shan; Chen, Chang-Qing

    2015-01-01

    The stability, elastic properties, and electronic structure of germanane nanoribbons (GeNRs) are studied from first-principles calculations. When using atomic H as the hydrogen source, a germanane monolayer spontaneously breaks into ribbons. GeNRs can be easily stretched due to their small in-plane stiffness, suggesting that it is feasible to modulate their properties by strain. All GeNRs show direct band gaps at the Γ point when external strain is zero, with the gap value decreasing with increasing ribbon width. When axial tensile strain is applied, the band gap decreases, and a direct-to-indirect gap transition occurs. The transition can be attributed to different deformation potentials of different states in the valence band. These results suggest potential applications of GeNRs in the fields of pressure sensors and tunable optical electronics. (paper)

  2. The secondary electron yield of noble metal surfaces

    Science.gov (United States)

    Gonzalez, L. A.; Angelucci, M.; Larciprete, R.; Cimino, R.

    2017-11-01

    Secondary electron yield (SEY) curves in the 0-1000 eV range were measured on polycrystalline Ag, Au and Cu samples. The metals were examined as introduced in the ultra-high vacuum chamber and after having been cleaned by Ar+ ion sputtering. The comparison between the curves measured on the clean samples and in the presence of contaminants, due to the permanence in atmosphere, confirmed that the SEY behavior is strongly influenced by the chemical state of the metal surface. We show that when using very slow primary electrons the sample work function can be determined with high accuracy from the SEY curves. Moreover we prove that SEY is highly sensitive to the presence of adsorbates even at submonolayer coverage. Results showing the effect of small quantities of CO adsorbed on copper are presented. Our findings demonstrate that SEY, besides being an indispensable mean to qualify technical materials in many technological fields, can be also used as a flexible and advantageous diagnostics to probe surfaces and interfaces.

  3. The secondary electron yield of noble metal surfaces

    Directory of Open Access Journals (Sweden)

    L. A. Gonzalez

    2017-11-01

    Full Text Available Secondary electron yield (SEY curves in the 0-1000 eV range were measured on polycrystalline Ag, Au and Cu samples. The metals were examined as introduced in the ultra-high vacuum chamber and after having been cleaned by Ar+ ion sputtering. The comparison between the curves measured on the clean samples and in the presence of contaminants, due to the permanence in atmosphere, confirmed that the SEY behavior is strongly influenced by the chemical state of the metal surface. We show that when using very slow primary electrons the sample work function can be determined with high accuracy from the SEY curves. Moreover we prove that SEY is highly sensitive to the presence of adsorbates even at submonolayer coverage. Results showing the effect of small quantities of CO adsorbed on copper are presented. Our findings demonstrate that SEY, besides being an indispensable mean to qualify technical materials in many technological fields, can be also used as a flexible and advantageous diagnostics to probe surfaces and interfaces.

  4. Elastic properties and electron transport in InAs nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Migunov, Vadim

    2013-02-22

    The electron transport and elastic properties of InAs nanowires grown by chemical vapor deposition on InAs (001) substrate were studied experimentally, in-situ in a transmission electron microscope (TEM). A TEM holder allowing the measurement of a nanoforce while simultaneous imaging nanowire bending was used. Diffraction images from local areas of the wire were recorded to correlate elastic properties with the atomic structure of the nanowires. Another TEM holder allowing the application of electrical bias between the nanowire and an apex of a metallic needle while simultaneous imaging the nanowire in TEM or performing electron holography was used to detect mechanical vibrations in mechanical study or holographical observation of the nanowire inner potential in the electron transport studies. The combination of the scanning probe methods with TEM allows to correlate the measured electric and elastic properties of the nanowires with direct identification of their atomic structure. It was found that the nanowires have different atomic structures and different stacking fault defect densities that impacts critically on the elastic properties and electric transport. The unique methods, that were applied in this work, allowed to obtain dependencies of resistivity and Young's modulus of left angle 111 right angle -oriented InAs nanowires on defect density and diameter. It was found that the higher is the defect density the higher are the resistivity and the Young's modulus. Regarding the resistivity, it was deduced that the stacking faults increase the scattering of the electrons in the nanowire. These findings are consistent with the literature, however, the effect described by the other groups is not so pronounced. This difference can be attributed to the significant incompleteness of the physical models used for the data analysis. Regarding the elastic modulus, there are several mechanisms affecting the elasticity of the nanowires discussed in the thesis. It

  5. Electronic structure and magnetic properties of Pd sub(3)Fe

    International Nuclear Information System (INIS)

    Kuhnen, C.A.

    1988-01-01

    In this work we study the electronic and magnetic properties of the Pd sub(3)Fe alloy. For the ordered phase of Pd sub(3)Fe we employed the Linear Muffin-Tin Orbitals Method, with the atomic sphere approximation, which is a first principles method and includes spin polarization. The theoretical results for the thermal and magnetic properties show good agreement with experience. Here we explain the formation of the localized magnetic moments from completely itinerant electrons. We investigate the influence of the hydrogen in the physical properties of the compound Pd sub(3)Fe, where we obtain a drastic reduction in the magnetic moments at the Pd and Fe sites. This reduction is confirmed by experience. The self consistent potentials of the Pd sub(3)Fe compound were used for an analysis of the influence of the disorder in the electronic structure of Pd sub(3)Fe alloy. To this end, we employ a spin polarized version of the Green's Function Method with the Coherent Potential Approximation (or KKR-CPA). The results obtained show that in random ferromagnetic alloys different degrees of disorder occurs for the different spin directions. The formation of the magnetic moments in these alloys were explained from the existence of 'virtual crystal' states for spin up electrons and 'split band' states for spin down electrons. Finally we employ the muffin-tin orbitals to calculate the X-ray photoemission spectra of the Pd sub(3)Fe and Pd sub(3)FeH compounds, which allows us a direct comparison between theory and experiment. (author)

  6. 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.

  7. Signature properties of water: Their molecular electronic origins

    OpenAIRE

    Sokhan, Vlad P.; Jones, Andrew P.; Cipcigan, Flaviu S.; Crain, Jason; Martyna, Glenn J.

    2015-01-01

    Water challenges our fundamental understanding of emergent materials properties from a molecular perspective. It exhibits a uniquely rich phenomenology including dramatic variations in behavior over the wide temperature range of the liquid into water's crystalline phases and amorphous states. We show that many-body responses arising from water's electronic structure are essential mechanisms harnessed by the molecule to encode for the distinguishing features of its condensed states. We treat t...

  8. Structural, elastic, electronic and optical properties of bi-alkali ...

    Indian Academy of Sciences (India)

    The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na 2 KSb, Na 2 RbSb, Na 2 CsSb, K 2 RbSb, K 2 CsSb and Rb 2 CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical ...

  9. Electronic, adsorption, and transport properties of diamondoid-based complexes

    OpenAIRE

    Adhikari, Bibek

    2017-01-01

    Quantum simulation is an invaluable tool to researchers from various fields of scientific research. It allows the investigation of various complex condensed matter in the regimes of physics, chemistry, and biology. In this work, we focused our attention in unraveling the physical, chemical, electronic, transport, and optical properties of diamondoids and their complexes through quantum simulations. We have implemented a bottom-up approach where we move from the doping and functionalization of...

  10. Size-dependent electronic properties of metal nanostructures

    Indian Academy of Sciences (India)

    Table of contents. Size-dependent electronic properties of metal nanostructures · Slide 2 · Slide 3 · Slide 4 · Slide 5 · Slide 6 · Slide 7 · Slide 8 · Slide 9 · Slide 10 · Slide 11 · Slide 12 · Slide 13 · Slide 14 · Slide 15 · Slide 16 · Slide 17 · Slide 18 · Slide 19 · Nanocrystalline film at liquid-liquid interface · Slide 21 · Slide 22.

  11. Local electronic and electrical properties of functionalized graphene nano flakes

    International Nuclear Information System (INIS)

    Chutia, Arunabhiram; Sahnoun, Riadh; Deka, Ramesh C.; Zhu, Zhigang; Tsuboi, Hideyuki; Takaba, Hiromitsu; Miyamoto, Akira

    2011-01-01

    Based on experimental findings models of amorphous graphene related carbon materials were generated using graphene nano flakes. On the optimized structures detailed local electronic properties were investigated using density functional theory. The electrical conductivities of all these models were also estimated using an in-house program based on tight-binding method. The calculated electrical conductivity values of all the models agreed well with the trend of calculated energy gap and graphitic character.

  12. Structural, elastic, electronic and optical properties of bi-alkali

    Indian Academy of Sciences (India)

    The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na 2 KSb, Na 2 RbSb, Na 2 CsSb, K 2 RbSb, K 2 CsSb and Rb 2 CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical ...

  13. Modulating the electronic and optical properties of monolayer arsenene phases by organic molecular doping

    Science.gov (United States)

    Singh, Deobrat; Gupta, Sanjeev K.; Sonvane, Yogesh; Sahoo, Satyaprakash

    2017-12-01

    Recently, arsenene monolayer structure of the arsenic with two phases has displayed semiconducting behavior. We have systematically investigated the electronic and optical properties of single-layer arsenene with two types of functionalized organic molecules; an electrophilic molecule [tetracyanoquinodimethane (TCNQ)] and a nucleophilic molecule [tetrathiafulvalene (TTF)], as an electron acceptor and electron donor, respectively. The interfacial charge transfer between the arsenene monolayer and TCNQ/TTF molecules extensively reduces the band gap of arsenene and accordingly resulted in a p- or n-type semiconducting behavior, respectively. We have also performed the interfacial charge transfer from organic molecules to monolayer arsenene and vice versa. The interfacial surface molecular modification has established an efficient way to develop the light harvesting of arsenene in different polarization directions. Our theoretical investigation suggests that such n- and p-type arsenene semiconductors would broaden the applications in the field of nanoelectronic and optoelectronic devices such as photodiodes and it is also useful for constructing functional electronic systems.

  14. Quasiparticle properties of a coupled quantum-wire electron-phonon system

    DEFF Research Database (Denmark)

    Hwang, E. H.; Hu, Ben Yu-Kuang; Sarma, S. Das

    1996-01-01

    We study leading-order many-body effects of longitudinal-optical phonons on electronic properties of one-dimensional quantum-wire systems. We calculate the quasiparticle properties of a weakly polar one-dimensional electron gas in the presence of both electron-phonon and electron-electron interac...

  15. Self-generation of colligative properties at hydrophilic surfaces

    OpenAIRE

    Chaplin, Martin

    2012-01-01

    The generally accepted view of osmotic pressure is that it is a colligative property, along with freezing point depression, boiling point elevation and vapour pressure lowering. These properties ideally depend on the concentration of dissolved solute molecules. Osmotic pressure, however, is also generated, without any solute, at hydrophilic surfaces. Here is presented a rationale and explanation for this phenomenon.

  16. Tailoring Silica Surface Properties by Plasma Polymerization for Elastomer Applications

    NARCIS (Netherlands)

    Tiwari, M.; Dierkes, Wilma K.; Datta, Rabin; Talma, Auke; Noordermeer, Jacobus W.M.; van Ooij, W.J.

    2009-01-01

    The surface properties of reinforcing fillers are a crucial factor for dispersion and filler–polymer interaction in rubber compounds, as they strongly influence the final vulcanized properties of the rubber article. Silica is gaining more and more importance as reinforcing filler for rubbers, as it

  17. Tailoring Silica Surface Properties by Plasma Polymerization for Elastomer Applications

    NARCIS (Netherlands)

    Tiwari, M.; Dierkes, W.K.; Datta, R.N.; Talma, A.G.; Noordermeer, J.W.M.; van Ooij, W.J.

    2011-01-01

    The surface properties of reinforcing fillers are a crucial factor for dispersion and filler–polymer interaction in rubber compounds, as they strongly influence the final vulcanized properties of the rubber article. Silica is gaining more and more importance as reinforcing filler for rubbers, as it

  18. Theoretical studies of mutual diffusivities and surface properties in ...

    Indian Academy of Sciences (India)

    properties, thus underlining the importance of thermodynamic studies for liquid binary alloys. In this study, the transport and surface properties of Cd–Ga liquid alloys are determined from energetics and derivatives from experimental thermodynamic data. Cd–Ga alloys have been studied by many authors [14–16]. The alloy ...

  19. Ultrafast electron dynamics at alkali/ice structures adsorbed on a metal surface

    International Nuclear Information System (INIS)

    Meyer, Michael

    2011-01-01

    The goal of this work is to study the interaction between excess electrons in water ice structures adsorbed on metal surfaces and other charged or neutral species, like alkali ions, or chemically reactive molecules, like chlorofluorocarbons (CFC), respectively. The excess electrons in the ice can interact with the ions directly or indirectly via the hydrogen bonded water molecules. In both cases the presence of the alkali influences the population, localization, and lifetime of electronic states of excess electrons in the ice adlayer. These properties are of great relevance when considering the highly reactive character of the excess electrons, which can mediate chemical reactions by dissociative electron attachment (DEA). The influence of alkali adsorption on electron solvation and transfer dynamics in ice structures is investigated for two types of adsorption configurations using femtosecond time-resolved two-photon photoelectron spectroscopy. In the first system alkali atoms are coadsorbed on top of a wetting amorphous ice film adsorbed on Cu(111). At temperatures between 60 and 100 K alkali adsorption leads to the formation of positively charged alkali ions at the ice/vacuum interface. The interaction between the alkali ions at the surface and the dipole moments of the surrounding water molecules results in a reorientation of the water molecules. As a consequence new electron trapping sites, i.e. at local potential minima, are formed. Photoinjection of excess electrons into these alkali-ion covered amorphous ice layers, results in the trapping of a solvated electron at an alkali-ion/water complex. In contrast to solvation in pure amorphous ice films, where the electrons are located in the bulk of the ice layer, solvated electrons at alkali-ion/water complexes are located at the ice/vacuum interface. They exhibit lifetimes of several picoseconds and show a fast energetic stabilization. With ongoing solvation, i.e. pump-probe time delay, the electron transfer is

  20. Signature properties of water: Their molecular electronic origins.

    Science.gov (United States)

    Sokhan, Vlad P; Jones, Andrew P; Cipcigan, Flaviu S; Crain, Jason; Martyna, Glenn J

    2015-05-19

    Water challenges our fundamental understanding of emergent materials properties from a molecular perspective. It exhibits a uniquely rich phenomenology including dramatic variations in behavior over the wide temperature range of the liquid into water's crystalline phases and amorphous states. We show that many-body responses arising from water's electronic structure are essential mechanisms harnessed by the molecule to encode for the distinguishing features of its condensed states. We treat the complete set of these many-body responses nonperturbatively within a coarse-grained electronic structure derived exclusively from single-molecule properties. Such a "strong coupling" approach generates interaction terms of all symmetries to all orders, thereby enabling unique transferability to diverse local environments such as those encountered along the coexistence curve. The symmetries of local motifs that can potentially emerge are not known a priori. Consequently, electronic responses unfiltered by artificial truncation are then required to embody the terms that tip the balance to the correct set of structures. Therefore, our fully responsive molecular model produces, a simple, accurate, and intuitive picture of water's complexity and its molecular origin, predicting water's signature physical properties from ice, through liquid-vapor coexistence, to the critical point.

  1. Properties of Whistler Waves in Warm Electron Plasmas

    Science.gov (United States)

    Zhao, Jinsong

    2017-11-01

    Dispersion relation and electromagnetic properties of obliquely propagating whistler waves are investigated on the basis of a warm electron fluid model. The magnetic field of whistler waves is nearly circularly polarized with respect to the wave vector in a plasma where the electron plasma frequency {{{Ω }}}{pe} is much larger than the electron cyclotron frequency {{{Ω }}}{ce}, and the magnetic field polarization can become elliptical, or even linear, polarization as {{{Ω }}}{pe}≲ {{{Ω }}}{ce}. In the plasmas with {{{Ω }}}{pe}fluid model. Near the resonant frequency, the whistler wave approximates a quasi-magnetostatic mode, not a quasi-electrostatic mode in the cold electron plasmas. Moreover, the detailed mode properties are given in Earth’s magnetosphere, the solar active region, and Jupiter’s polar cap. Furthermore, the study proposes that the ratio of the electrostatic to electromagnetic component of the electric field can be used to distinguish the whistler mode from the Z-mode in the frequency range of {{{Ω }}}{pe}< ω < {{{Ω }}}{ce} in the solar active region and Jupiter’s polar cap.

  2. Vibrational properties of water under confinement: Electronic effects

    Energy Technology Data Exchange (ETDEWEB)

    Donadio, D; Cicero, G; Schwegler, E; Sharma, M; Galli, G

    2008-10-17

    We compare calculations of infrared (IR) spectra of water confined between non polar surfaces, carried out using ab initio and classical simulations. Ab-initio results show important differences between IR spectra and vibrational density of state, unlike classical simulations. These differences originate from electronic charge fluctuations at the interface, whose signature is present in IR spectra but not in the density of states. The implications of our findings for the interpretation of experimental data are discussed.

  3. Recent advances in ion and electron spectroscopy of polymer surfaces

    Science.gov (United States)

    Gardella, Joseph A.

    1988-01-01

    The structure of microdomains and bonding at multicomponent polymer material interfaces has been studied using a variety of surface sensitive spectroscopic techniques. In our laboratory, low energy ion scattering spectroscopy (ISS) and static secondary ion mass spectrometry (SIMS) serve to complement results from angular dependent X-ray photoelectron spectroscopy (XPS or ESCA), Fourier transform infrared (FTIR) with attenuated total reflectance (ATR) sampling and SEM techniques to provide a quantitative picture of the relationships between structure, bonding, morphology and microdomain formation in near surface regions of polymeric systems. The added surface sensitivity of ISS can yield quantitative information at a sampling depth of 3-5 Å, which, with ESCA and FTIR analysis yields a "non-destructive" depth profile of domain formation in copolymer and blend systems. These studies will be illustrated with results from siloxane and siloxane/polycarbonate copolymer systems, where a complete picture of surface domain formation and morphology as a function of composition and polymer crystallinity has been developed. ISS can also yield information regarding the orientation of surface functional groups which ESCA and FTIR do not have either sensitivity and/or sufficient detection limits to analyze. These studies will be illustrated by the analysis of plasma hydrolysis/oxidation of stereoregular poly(methyl-methacrylate). The effects of functional group orientation on reactivity will be explored using results from ISS, ESCA and FTIR for stereoregular (isotatic, syndiotactic) and random (atactic) PMMA. Electron energy loss spectroscopy at high resolution (HREELS) has recently been extended to the examination of polymer and organic surfaces. Vibrational information from this experiment can yield very precise results about surface functional groups (1-20 Å) but at much lower resolution than is typical from IR and Raman techniques. However, the promise of evaluating surface

  4. First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces

    International Nuclear Information System (INIS)

    Dominguez, A.; Lorke, M.; Rosa, A. L.; Frauenheim, Th.; Schoenhalz, A. L.; Dalpian, G. M.; Rocha, A. R.

    2014-01-01

    We report on density functional theory investigations of the electronic properties of monofunctional ligands adsorbed on ZnO-(1010) surfaces and ZnO nanowires using semi-local and hybrid exchange-correlation functionals. We consider three anchor groups, namely thiol, amino, and carboxyl groups. Our results indicate that neither the carboxyl nor the amino group modify the transport and conductivity properties of ZnO. In contrast, the modification of the ZnO surface and nanostructure with thiol leads to insertion of molecular states in the band gap, thus suggesting that functionalization with this moiety may customize the optical properties of ZnO nanomaterials.

  5. Properties of Silicon Dioxide Amorphous Nanopowder Produced by Pulsed Electron Beam Evaporation

    Directory of Open Access Journals (Sweden)

    Vladislav G. Il’ves

    2015-01-01

    Full Text Available SiO2 amorphous nanopowder (NP is produced with the specific surface area of 154 m2/g by means of evaporation by a pulsed electron beam aimed at Aerosil 90 pyrogenic amorphous NP (90 m2/g as a target. SiO2 NP nanoparticles showed improved magnetic, thermal, and optical properties in comparison to Aerosil 90 NP. Possible reasons of emergence of d0 ferromagnetism at the room temperature in SiO2 amorphous NP are discussed. Photoluminescent and cathode luminescent properties of the SiO2 NP were investigated.

  6. Effects of surface treatment on the properties of UV coating

    OpenAIRE

    Guo, Xiaolei; Li, Rongrong; Teng, Yu; Cao, Pingxiang; Wang, Xiaodong (Alice); Ji, Futang

    2015-01-01

    The influence of the surface treatment of raw medium-density fiberboard on the properties of 1st ultraviolet putty coating film and the effects of primer coating arrangement on the qualities of 1st ultraviolet primer film were investigated. With regard to surface roughness and the recorded adhesion of the coating film, there were significant variations when the surface treatment was modified or when the coating arrangement was changed. The findings led to the conclusion that there was a close...

  7. Electronic and structural properties of deposited silver nanoparticles. A STM and GISAXS study

    Energy Technology Data Exchange (ETDEWEB)

    Sell, Kristian

    2010-12-15

    The properties of supported Ag nanoparticles are investigated, with the focus on specific structural and electronic qualities. Using a statistical analysis it is shown that large Ag particles move over the surface after being deposited on Si(111)7 x 7. Surface photovoltage measurements reveal the band topology of nanoscale metal-semiconductor systems. The findings are discussed with a band topology model and in terms of current transport mechanisms. Grazing-incidence small angle X-ray scattering is used to monitor in situ the size and shape change of Ag nanoparticles during a catalytic reaction. (orig.)

  8. Electronic and Thermal Properties of Graphene and Carbon Structures

    Science.gov (United States)

    Anthony, Gilmore; Khatun, Mahfuza

    2011-10-01

    We will present the general properties of carbon structures. The research involves the study of carbon structures: Graphene, Graphene nanoribbons (GNRs), and Carbon Nanotubes (CNTs). A review of electrical and thermal conduction phenomena of the structures will be discussed. Particularly carbon nanoribbons and CNTs have many interesting physical properties, and have the potential for device applications. Our research interests include the study of electronic structures, electrical and thermal transport properties of the carbon structures. Results are produced analytically as well as by simulation. The numerical simulations are conducted using various tools such as Visual Molecular Dynamics (VMD), Large Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), NanoHub at Purdue University and the Beowulf Cluster at Ball State University.

  9. Thin Films of Quasicrystals: Optical, Electronic, and Mechanical Properties

    Science.gov (United States)

    Symko, Orest G.

    1998-03-01

    In order to extend some of the unusual properties of quasicrystals toward practical applications and to study fundamental aspects of these properties, we have developed a technology for the deposition of high quality thin films of quasicrystals on a variety of substrates. Mechanical support for the thin films is provided by the substrate as bulk quasicrystals are brittle. We have applied the thin films to studies of their optical, electrical, and mechanical properties as well as to coatings of biomedical devices. An important characteristic of a quasicrystal is its pseudogap in the electronic density of states; it is determined directly from optical transmission measurements. Optical and mechanical characteristics of the thin films provide strong support for the cluster nature of quasicrystals and emphasize their importance for coatings. When used in biomedical devices, thin film quasicrystalline coatings show remarkable strength, low friction, and non-stick behavior. This work was in collaboration with W. Park, E. Abdel-Rahman, and T. Klein.

  10. Electron Energy Loss Spectroscopy imaging of surface plasmons at the nanometer scale.

    Science.gov (United States)

    Colliex, Christian; Kociak, Mathieu; Stéphan, Odile

    2016-03-01

    Since their first realization, electron microscopes have demonstrated their unique ability to map with highest spatial resolution (sub-atomic in most recent instruments) the position of atoms as a consequence of the strong scattering of the incident high energy electrons by the nuclei of the material under investigation. When interacting with the electron clouds either on atomic orbitals or delocalized over the specimen, the associated energy transfer, measured and analyzed as an energy loss (Electron Energy Loss Spectroscopy) gives access to analytical properties (atom identification, electron states symmetry and localization). In the moderate energy-loss domain (corresponding to an optical spectral domain from the infrared (IR) to the rather far ultra violet (UV), EELS spectra exhibit characteristic collective excitations of the rather-free electron gas, known as plasmons. Boundary conditions, such as surfaces and/or interfaces between metallic and dielectric media, generate localized surface charge oscillations, surface plasmons (SP), which are associated with confined electric fields. This domain of research has been extraordinarily revived over the past few years as a consequence of the burst of interest for structures and devices guiding, enhancing and controlling light at the sub-wavelength scale. The present review focuses on the study of these surface plasmons with an electron microscopy-based approach which associates spectroscopy and mapping at the level of a single and well-defined nano-object, typically at the nanometer scale i.e. much improved with respect to standard, and even near-field, optical techniques. After calling to mind some early studies, we will briefly mention a few basic aspects of the required instrumentation and associated theoretical tools to interpret the very rich data sets recorded with the latest generation of (Scanning)TEM microscopes. The following paragraphs will review in more detail the results obtained on simple planar and

  11. Electron Energy Loss Spectroscopy imaging of surface plasmons at the nanometer scale

    International Nuclear Information System (INIS)

    Colliex, Christian; Kociak, Mathieu; Stéphan, Odile

    2016-01-01

    Since their first realization, electron microscopes have demonstrated their unique ability to map with highest spatial resolution (sub-atomic in most recent instruments) the position of atoms as a consequence of the strong scattering of the incident high energy electrons by the nuclei of the material under investigation. When interacting with the electron clouds either on atomic orbitals or delocalized over the specimen, the associated energy transfer, measured and analyzed as an energy loss (Electron Energy Loss Spectroscopy) gives access to analytical properties (atom identification, electron states symmetry and localization). In the moderate energy-loss domain (corresponding to an optical spectral domain from the infrared (IR) to the rather far ultra violet (UV), EELS spectra exhibit characteristic collective excitations of the rather-free electron gas, known as plasmons. Boundary conditions, such as surfaces and/or interfaces between metallic and dielectric media, generate localized surface charge oscillations, surface plasmons (SP), which are associated with confined electric fields. This domain of research has been extraordinarily revived over the past few years as a consequence of the burst of interest for structures and devices guiding, enhancing and controlling light at the sub-wavelength scale. The present review focuses on the study of these surface plasmons with an electron microscopy-based approach which associates spectroscopy and mapping at the level of a single and well-defined nano-object, typically at the nanometer scale i.e. much improved with respect to standard, and even near-field, optical techniques. After calling to mind some early studies, we will briefly mention a few basic aspects of the required instrumentation and associated theoretical tools to interpret the very rich data sets recorded with the latest generation of (Scanning)TEM microscopes. The following paragraphs will review in more detail the results obtained on simple planar and

  12. Microstructure evolution and tribological properties of acrylonitrile-butadiene rubber surface modified by atmospheric plasma treatment

    Science.gov (United States)

    Shen, Ming-xue; Zhang, Zhao-xiang; Peng, Xu-dong; Lin, Xiu-zhou

    2017-09-01

    For the purpose of prolonging the service life for rubber sealing elements, the frictional behavior of acrylonitrile-butadiene rubber (NBR) surface by dielectric barrier discharge plasma treatments was investigated in this paper. Surface microstructure and chemical composition were measured by atomic force microscopy, field-emission scanning electron microscopy, and X-ray photoelectron spectroscopy, respectively. Water contact angles of the modified rubber surface were also measured to evaluate the correlation between surface wettability and tribological properties. The results show that plasma treatments can improve the properties of the NBR against friction and wear effectively, the surface microstructure and roughness of plasma-modified NBR surface had an important influence on the surface tribological behavior, and the wear depth first decreased and then increased along with the change of plasma treatment time. It was found that the wettability of the modified surface was gradually improved, which was mainly due to the change of the chemical composition after the treatment. This study suggests that the plasma treatment could effectively improve the tribological properties of the NBR surface, and also provides information for developing wear-resistant NBR for industrial applications.

  13. Surface fractal dimensions and textural properties of mesoporous alkaline-earth hydroxyapatites

    Energy Technology Data Exchange (ETDEWEB)

    Vilchis-Granados, J. [Instituto Nacional de Investigaciones Nucleares, Departamento de Química, A.P. 18-1027, Col. Escandón, Delegación Miguel Hidalgo, C.P. 11801, México, DF (Mexico); Universidad Autónoma del Estado de México, Facultad de Química, Av. Paseo Colón esquina con Paseo Tollocan s/n Toluca, México (Mexico); Granados-Correa, F., E-mail: francisco.granados@inin.gob.mx [Instituto Nacional de Investigaciones Nucleares, Departamento de Química, A.P. 18-1027, Col. Escandón, Delegación Miguel Hidalgo, C.P. 11801, México, DF (Mexico); Barrera-Díaz, C.E. [Universidad Autónoma del Estado de México, Facultad de Química, Av. Paseo Colón esquina con Paseo Tollocan s/n Toluca, México (Mexico)

    2013-08-15

    This work examines the surface fractal dimensions (D{sub f}) and textural properties of three different alkaline-earth hydroxyapatites. Calcium, strontium and barium hydroxyapatite compounds were successfully synthesized via chemical precipitation method and characterized using X-ray diffraction, scanning electron microscopy, energy dispersive X-ray spectrometry, Fourier transform infrared spectroscopy, and N{sub 2}-physisorption measurements. Surface fractal dimensions were determined using single N{sub 2}-adsorption/desorption isotherms method to quantify the irregular surface of as-prepared compounds. The obtained materials were also characterized through their surface hydroxyl group content, determined by the mass titration method. It was found that the D{sub f} values for the three materials covered the range of 0.77 ± 0.04–2.33 ± 0.11; these results indicated that the materials tend to have smooth surfaces, except the irregular surface of barium hydroxyapatite. Moreover, regarding the synthesized calcium hydroxyapatite exhibited better textural properties compared with the synthesized strontium and barium hydroxyapatites for adsorbent purposes. However, barium hydroxyapatite shows irregular surface, indicating a high population of active sites across the surface, in comparison with the others studied hydroxyapatites. Finally, the results showed a linear correlation between the surface hydroxyl group content at the external surface of materials and their surface fractal dimensions.

  14. Manganites in Perovskite Superlattices: Structural and Electronic Properties

    KAUST Repository

    Jilili, Jiwuer

    2016-07-13

    Perovskite oxides have the general chemical formula ABO3, where A is a rare-earth or alkali-metal cation and B is a transition metal cation. Perovskite oxides can be formed with a variety of constituent elements and exhibit a wide range of properties ranging from insulators, metals to even superconductors. With the development of growth and characterization techniques, more information on their physical and chemical properties has been revealed, which diversified their technological applications. Perovskite manganites are widely investigated compounds due to the discovery of the colossal magnetoresistance effect in 1994. They have a broad range of structural, electronic, magnetic properties and potential device applications in sensors and spintronics. There is not only the technological importance but also the need to understand the fundamental mechanisms of the unusual magnetic and transport properties that drive enormous attention. Manganites combined with other perovskite oxides are gaining interest due to novel properties especially at the interface, such as interfacial ferromagnetism, exchange bias, interfacial conductivity. Doped manganites exhibit diverse electrical properties as compared to the parent compounds. For instance, hole doped La0.7Sr0.3MnO3 is a ferromagnetic metal, whereas LaMnO3 is an antiferromagnetic insulator. Since manganites are strongly correlated systems, heterojunctions composed of manganites and other perovskite oxides are sunject to complex coupling of the spin, orbit, charge, and lattice degrees of freedom and exhibit unique electronic, magnetic, and transport properties. Electronic reconstructions, O defects, doping, intersite disorder, magnetic proximity, magnetic exchange, and polar catastrophe are some effects to explain these interfacial phenomena. In our work we use first-principles calculations to study the structural, electronic, and magnetic properties of manganite based superlattices. Firstly, we investigate the electronic

  15. Recent Advancements in Liquid Metal Flexible Printed Electronics: Properties, Technologies, and Applications

    Directory of Open Access Journals (Sweden)

    Xuelin Wang

    2016-11-01

    Full Text Available This article presents an overview on typical properties, technologies, and applications of liquid metal based flexible printed electronics. The core manufacturing material—room-temperature liquid metal, currently mainly represented by gallium and its alloys with the properties of excellent resistivity, enormous bendability, low adhesion, and large surface tension, was focused on in particular. In addition, a series of recently developed printing technologies spanning from personal electronic circuit printing (direct painting or writing, mechanical system printing, mask layer based printing, high-resolution nanoimprinting, etc. to 3D room temperature liquid metal printing is comprehensively reviewed. Applications of these planar or three-dimensional printing technologies and the related liquid metal alloy inks in making flexible electronics, such as electronical components, health care sensors, and other functional devices were discussed. The significantly different adhesions of liquid metal inks on various substrates under different oxidation degrees, weakness of circuits, difficulty of fabricating high-accuracy devices, and low rate of good product—all of which are challenges faced by current liquid metal flexible printed electronics—are discussed. Prospects for liquid metal flexible printed electronics to develop ending user electronics and more extensive applications in the future are given.

  16. Hydration effects on the electronic properties of eumelanin building blocks

    International Nuclear Information System (INIS)

    Assis Oliveira, Leonardo Bruno; Fonseca, Tertius L.; Costa Cabral, Benedito J.; Coutinho, Kaline; Canuto, Sylvio

    2016-01-01

    Theoretical results for the electronic properties of eumelanin building blocks in the gas phase and water are presented. The building blocks presently investigated include the monomeric species DHI (5,6-dihydroxyindole) or hydroquinone (HQ), DHICA (5,6-dihydroxyindole-2-carboxylic acid), indolequinone (IQ), quinone methide (MQ), two covalently bonded dimers [HM ≡ HQ + MQ and IM ≡ IQ + MQ], and two tetramers [HMIM ≡ HQ + IM, IMIM ≡ IM + IM]. The electronic properties in water were determined by carrying out sequential Monte Carlo/time dependent density functional theory calculations. The results illustrate the role played by hydrogen bonding and electrostatic interactions in the electronic properties of eumelanin building blocks in a polar environment. In water, the dipole moments of monomeric species are significantly increased ([54–79]%) relative to their gas phase values. Recently, it has been proposed that the observed enhancement of the higher-energy absorption intensity in eumelanin can be explained by excitonic coupling among eumelanin protomolecules [C.-T. Chen et al., Nat. Commun. 5, 3859 (2014)]. Here, we are providing evidence that for DHICA, IQ, and HMIM, the electronic absorption toward the higher-energy end of the spectrum ([180–220] nm) is enhanced by long-range Coulombic interactions with the water environment. It was verified that by superposing the absorption spectra of different eumelanin building blocks corresponding to the monomers, dimers, and tetramers in liquid water, the behaviour of the experimental spectrum, which is characterised by a nearly monotonic decay from the ultraviolet to the infrared, is qualitatively reproduced. This result is in keeping with a “chemical disorder model,” where the broadband absorption of eumelanin pigments is determined by the superposition of the spectra associated with the monomeric and oligomeric building blocks.

  17. Hydration effects on the electronic properties of eumelanin building blocks

    Energy Technology Data Exchange (ETDEWEB)

    Assis Oliveira, Leonardo Bruno [Instituto de Física da Universidade Federal de Goiás, 74690-900 Goiânia, GO (Brazil); Departamento de Física - CEPAE, Universidade Federal de Goiás, 74690-900 Goiânia, GO (Brazil); Escola de Ciências Exatas e da Computação, Pontifícia Universidade Católica de Goiás, 74605-010 Goiânia, GO (Brazil); Fonseca, Tertius L. [Instituto de Física da Universidade Federal de Goiás, 74690-900 Goiânia, GO (Brazil); Costa Cabral, Benedito J., E-mail: ben@cii.fc.ul.pt [Grupo de Física Matemática da Universidade de Lisboa and Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa (Portugal); Coutinho, Kaline; Canuto, Sylvio [Instituto de Física da Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP (Brazil)

    2016-08-28

    Theoretical results for the electronic properties of eumelanin building blocks in the gas phase and water are presented. The building blocks presently investigated include the monomeric species DHI (5,6-dihydroxyindole) or hydroquinone (HQ), DHICA (5,6-dihydroxyindole-2-carboxylic acid), indolequinone (IQ), quinone methide (MQ), two covalently bonded dimers [HM ≡ HQ + MQ and IM ≡ IQ + MQ], and two tetramers [HMIM ≡ HQ + IM, IMIM ≡ IM + IM]. The electronic properties in water were determined by carrying out sequential Monte Carlo/time dependent density functional theory calculations. The results illustrate the role played by hydrogen bonding and electrostatic interactions in the electronic properties of eumelanin building blocks in a polar environment. In water, the dipole moments of monomeric species are significantly increased ([54–79]%) relative to their gas phase values. Recently, it has been proposed that the observed enhancement of the higher-energy absorption intensity in eumelanin can be explained by excitonic coupling among eumelanin protomolecules [C.-T. Chen et al., Nat. Commun. 5, 3859 (2014)]. Here, we are providing evidence that for DHICA, IQ, and HMIM, the electronic absorption toward the higher-energy end of the spectrum ([180–220] nm) is enhanced by long-range Coulombic interactions with the water environment. It was verified that by superposing the absorption spectra of different eumelanin building blocks corresponding to the monomers, dimers, and tetramers in liquid water, the behaviour of the experimental spectrum, which is characterised by a nearly monotonic decay from the ultraviolet to the infrared, is qualitatively reproduced. This result is in keeping with a “chemical disorder model,” where the broadband absorption of eumelanin pigments is determined by the superposition of the spectra associated with the monomeric and oligomeric building blocks.

  18. Electronic structures and adsorption configurations of gold nanoclusters on cerium oxide defect surfaces

    Science.gov (United States)

    Wang, Lu; Mei, Wai-Ning; Lawrence, Neil; Brewer, Joseph R.; Wells-Kingsbury, James; Ihrig, Marcella; Wang, Gonghua; Cheung, Chin Li; Soo, Yun-Liang

    2012-02-01

    Fluorite-structured cerium oxide (or ceria, CeO2-x, 0 fluorite-structured slab model of defective ceria with a chemical formula corresponding to CeO1.5. The optimized surface structure of this model was found to contain both surface and sub-surface OVDs, similar to those observed in our HRTEM data for low pressure activated nanoceria. Significantly, the model captures comparable reduction in the average Ce-O bond distance and also atomic coordination numbers observed in our EXAFS data. To explore the roles of Au nanoclusters, we adsorbed flat clusters of 3, 4, 9, 10, and 19 Au atoms on ceria slabs, optimized their configurations, and computed the corresponding electronic structures applying first-principle approach. Consequently, we present the density of states results to elucidate the experimentally observed optical property change and s-d hybridization.

  19. Novel electronic and transport properties of graphene superlattices

    Science.gov (United States)

    Park, Cheol-Hwan

    2009-03-01

    Charge carriers in graphene show linear and isotropic energy dispersion relation and chiral behavior, like massless neutrinos in particle physics. Because of these novel properties, many interesting and unconventional phenomena occur in graphene. On the other hand, since the 1970's, metallic and semiconducting superlattice structures -- man-made crystals -- have been extensively studied regarding to their fundamental electronic and optical properties as well as many applications. In this talk, I will present calculations on the properties of charge carriers in graphene under an external periodic potential (graphene superlattices) which are found to be greatly different from those of conventional two-dimensional electron gases in similar conditions [1-3]. I will discuss the anisotropies in the group velocity around the Dirac point and in the gap opening at the supercell Brillouin zone boundary [1]. Next, I will focus on the special cases where the group velocity along one direction becomes zero [1,2], emphasizing the phenomena of pseudospin collapse and possible electron beam supercollimation effects in these systems [2]. Finally, I will discuss the properties of a new generation of massless Dirac fermions at the supercell Brillouin zone boundaries and their experimental implications [3]. [4pt] [1] C. -H. Park, L. Yang, Y. -W. Son, M. L. Cohen, and S. G. Louie, Nature Phys. 4, 870 (2008). [0pt] [2] C. -H. Park, Y. -W. Son, L. Yang, M. L. Cohen, and S. G. Louie, Nano Lett. 8, 2920 (2008). [0pt] [3] C. -H. Park, L. Yang, Y. -W. Son, M. L. Cohen, and S. G. Louie, Phys. Rev. Lett. 101, 126804 (2008).

  20. Effect of Alkali-Acid-Heat Chemical Surface Treatment on Electron Beam Melted Porous Titanium and Its Apatite Forming Ability

    NARCIS (Netherlands)

    Bsat, S.; Yavari, S.; Munsch, M.; Valstar, E.R.; Zadpoor, A.A.

    2015-01-01

    Advanced additive manufacturing techniques such as electron beam melting (EBM), can produce highly porous structures that resemble the mechanical properties and structure of native bone. However, for orthopaedic applications, such as joint prostheses or bone substitution, the surface must also be

  1. Fine Structure in the Secondary Electron Emission Peak for Diamond Crystal with (100) Negative Electron Affinity Surface

    Science.gov (United States)

    Asnin, V. M.; Krainsky, I. L.

    1998-01-01

    A fine structure was discovered in the low-energy peak of the secondary electron emission spectra of the diamond surface with negative electron affinity. We studied this structure for the (100) surface of the natural type-IIb diamond crystal. We have found that the low-energy peak consists of a total of four maxima. The relative energy positions of three of them could be related to the electron energy minima near the bottom of the conduction band. The fourth peak, having the lowest energy, was attributed to the breakup of the bulk exciton at the surface during the process of secondary electron emission.

  2. Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2)

    NARCIS (Netherlands)

    Dzade, Nelson Y.; de Leeuw, Nora H.

    2017-01-01

    Marcasite FeS2 and its surface properties have been investigated by Hubbard-corrected Density Functional Theory (DFT+U) calculations. The calculated structural parameters, interatomic bond distances, elastic constants and electronic properties of the bulk mineral were determined and compared with

  3. Electron beam-melted, free-form-fabricated titanium alloy implants: Material surface characterization and early bone response in rabbits.

    Science.gov (United States)

    Thomsen, Peter; Malmström, Johan; Emanuelsson, Lena; René, Magnus; Snis, Anders

    2009-07-01

    Titanium-6aluminum-4vanadium implants (Ti6Al4V) were prepared by free-form-fabrication (FFF) and were used either as produced or after machining and compared with wrought machined Ti6Al4V. Auger electron spectroscopy (AES), depth profiles, and interferometry were used to analyze the surface properties. The tissue response after 6-weeks in rabbit femur and tibia was evaluated using light microscopy and histomorphometry. The results revealed that the bulk chemical and mechanical properties of the reference material and the electron beam-melted (EBM) material were within the ASTM F136 specifications. The as-produced EBM Ti6Al4V implants had increased surface roughness, thicker surface oxide and, with the exception of a higher content of Fe, a similar surface chemical composition compared with machined EBM Ti6Al4V and machined, wrought Ti6Al4V implants. The two latter implants did not differ with respect to surface properties. The general tissue response was similar for all three implant types. Histomorphometry revealed a high degree of bone-to-implant contact (no statistically significant differences) for all the three implant types. The present results show that the surface properties of EBM Ti6Al4V display biological short-term behavior in bone equal to that of conventional wrought titanium alloy. The opportunity to engineer geometric properties provides new and additional benefits which justify further studies. (c) 2008 Wiley Periodicals, Inc.

  4. Adsorption and electronic properties of pentacene on thin dielectric decoupling layers

    Directory of Open Access Journals (Sweden)

    Sebastian Koslowski

    2017-07-01

    Full Text Available With the increasing use of thin dielectric decoupling layers to study the electronic properties of organic molecules on metal surfaces, comparative studies are needed in order to generalize findings and formulate practical rules. In this paper we study the adsorption and electronic properties of pentacene deposited onto h-BN/Rh(111 and compare them with those of pentacene deposited onto KCl on various metal surfaces. When deposited onto KCl, the HOMO and LUMO energies of the pentacene molecules scale with the work functions of the combined KCl/metal surface. The magnitude of the variation between the respective KCl/metal systems indicates the degree of interaction of the frontier orbitals with the underlying metal. The results confirm that the so-called IDIS model developed by Willenbockel et al. applies not only to molecular layers on bare metal surfaces, but also to individual molecules on thin electronically decoupling layers. Depositing pentacene onto h-BN/Rh(111 results in significantly different adsorption characteristics, due to the topographic corrugation of the surface as well as the lateral electric fields it presents. These properties are reflected in the divergence from the aforementioned trend for the orbital energies of pentacene deposited onto h-BN/Rh(111, as well as in the different adsorption geometry. Thus, the highly desirable capacity of h-BN to trap molecules comes at the price of enhanced metal–molecule interaction, which decreases the HOMO–LUMO gap of the molecules. In spite of the enhanced interaction, the molecular orbitals are evident in scanning tunnelling spectroscopy (STS and their shapes can be resolved by spectroscopic mapping.

  5. Spin properties of dense near-surface ensembles of nitrogen-vacancy centers in diamond

    Science.gov (United States)

    Tetienne, J.-P.; de Gille, R. W.; Broadway, D. A.; Teraji, T.; Lillie, S. E.; McCoey, J. M.; Dontschuk, N.; Hall, L. T.; Stacey, A.; Simpson, D. A.; Hollenberg, L. C. L.

    2018-02-01

    We present a study of the spin properties of dense layers of near-surface nitrogen-vacancy (NV) centers in diamond created by nitrogen ion implantation. The optically detected magnetic resonance contrast and linewidth, spin coherence time, and spin relaxation time, are measured as a function of implantation energy, dose, annealing temperature, and surface treatment. To track the presence of damage and surface-related spin defects, we perform in situ electron spin resonance spectroscopy through both double electron-electron resonance and cross-relaxation spectroscopy on the NV centers. We find that, for the energy (4 -30 keV) and dose (5 ×1011-1013ions/cm 2 ) ranges considered, the NV spin properties are mainly governed by the dose via residual implantation-induced paramagnetic defects, but that the resulting magnetic sensitivity is essentially independent of both dose and energy. We then show that the magnetic sensitivity is significantly improved by high-temperature annealing at ≥1100 ∘C . Moreover, the spin properties are not significantly affected by oxygen annealing, apart from the spin relaxation time, which is dramatically decreased. Finally, the average NV depth is determined by nuclear magnetic resonance measurements, giving ≈10 -17 nm at 4-6 keV implantation energy. This study sheds light on the optimal conditions to create dense layers of near-surface NV centers for high-sensitivity sensing and imaging applications.

  6. Surface applicator of a miniature X-ray tube for superficial electronic brachytherapy of skin cancer.

    Science.gov (United States)

    Kim, Hyun Nam; Lee, Ju Hyuk; Park, Han Beom; Kim, Hyun Jin; Cho, Sung Oh

    2018-01-01

    We designed and fabricated a surface applicator of a novel carbon nanotube (CNT)-based miniature X-ray tube for the use in superficial electronic brachytherapy of skin cancer. To investigate the effectiveness of the surface applicator, the performance of the applicator was numerically and experimentally analyzed. The surface applicator consists of a graphite flattening filter and an X-ray shield. A Monte Carlo radiation transport code, MCNP6, was used to optimize the geometries of both the flattening filter and the shield so that X-rays are generated uniformly over the desired region. The performance of the graphite filter was compared with that of conventional aluminum (Al) filters of different geometries using the numerical simulations. After fabricating a surface applicator, the X-ray spatial distribution was measured to evaluate the performance of the applicator. The graphite filter shows better spatial dose uniformity and less dose distortion than Al filters. Moreover, graphite allows easy fabrication of the flattening filter due to its low X-ray attenuation property, which is particularly important for low-energy electronic brachytherapy. The applicator also shows that no further X-ray shielding is required for the application because unwanted X-rays are completely protected. As a result, highly uniform X-ray dose distribution was achieved from the miniature X-ray tube mounted with the surface applicators. The measured values of both flatness and symmetry were less than 5% and the measured penumbra values were less than 1 mm. All these values satisfy the currently accepted tolerance criteria for radiation therapy. The surface applicator exhibits sufficient performance capability for their application in electronic brachytherapy of skin cancers. © 2017 American Association of Physicists in Medicine.

  7. Surface composition, chemistry, and structure of polystyrene modified by electron-beam-generated plasma.

    Science.gov (United States)

    Lock, Evgeniya H; Petrovykh, Dmitri Y; Mack, Paul; Carney, Tim; White, Richard G; Walton, Scott G; Fernsler, Richard F

    2010-06-01

    Polystyrene (PS) surfaces were treated by electron-beam-generated plasmas in argon/oxygen, argon/nitrogen, and argon/sulfur hexafluoride environments. The resulting modifications of the polymer surface energy, morphology, and chemical composition were analyzed by a suite of complementary analytical techniques: contact angle goniometry, atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS), and reflection electron energy loss spectroscopy (REELS). The plasma treatments produced only minimal increases in the surface roughness while introducing the expected chemical modifications: oxygen-based after Ar/O(2) plasma, oxygen- and nitrogen-based after Ar/N(2) plasma, and fluorine-based after Ar/SF(6) plasma. Fluorinated PS surfaces became hydrophobic and did not significantly change their properties over time. In contrast, polymer treated in Ar/O(2) and Ar/N(2) plasmas initially became hydrophilic but underwent hydrophobic recovery after 28 days of aging. The aromatic carbon chemistry in the top 1 nm of these aged surfaces clearly indicated that the hydrophobic recovery was produced by reorientation/diffusion of undamaged aromatic polymer fragments from the bulk rather than by contamination. Nondestructive depth profiles of aged plasma-treated PS films were reconstructed from parallel angle-resolved XPS (ARXPS) measurements using a maximum-entropy algorithm. The salient features of reconstructed profiles were confirmed by sputter profiles obtained with 200 eV Ar ions. Both types of depth profiles showed that the electron-beam-generated plasma modifications are confined to the topmost 3-4 nm of the polymer surface, while valence band measurements and unsaturated carbon signatures in ARXPS and REELS data indicated that much of the PS structure was preserved below 9 nm.

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

    Science.gov (United States)

    Neidfeldt, Keith

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

  9. Effect of plasma nitriding time on surface properties of hard chromium electroplated AISI 1010 steel

    International Nuclear Information System (INIS)

    Kocabas, Mustafa; Uelker, Suekrue

    2015-01-01

    Properties of steel can be enhanced by surface treatments such as coating. In some cases, further treatments such as nitriding can also be used in order to get even better results. In order to investigate the properties of nitride layer on hard Cr coated AISI 1010 steel, substrates were electroplated to form hard Cr coatings. Then hard Cr coatings were plasma nitrided at 700 C for 3 h, 5 h and 7 h and nitride phases on the coatings were investigated by X-ray diffraction analysis. The layer thickness and surface properties of nitride films were investigated by scanning electron microscopy. The hardness and adhesion properties of Cr-N phases were examined using nano indentation and Daimler-Benz Rockwell C adhesion tests. The highest measured hardness was 24.1 GPa and all the three samples exhibited poor adhesion.

  10. Effect of Sisal Fiber Surface Treatment on Properties of Sisal Fiber Reinforced Polylactide Composites

    Directory of Open Access Journals (Sweden)

    Zhaoqian Li

    2011-01-01

    Full Text Available Mechanical properties of composites are strongly influenced by the quality of the fiber/matrix interface. The objective of this study was to evaluate the mechanical properties of polylactide (PLA composites as a function of modification of sisal fiber with two different macromolecular coupling agents. Sisal fiber reinforced polylactide composites were prepared by injection molding, and the properties of composites were studied by static/dynamic mechanical analysis (DMA. The results from mechanical testing revealed that surface-treated sisal fiber reinforced composite offered superior mechanical properties compared to untreated fiber reinforced polylactide composite, which indicated that better adhesion between sisal fiber and PLA matrix was achieved. Scanning electron microscopy (SEM investigations also showed that surface modifications improved the adhesion of the sisal fiber/polylactide matrix.

  11. Electronic and magnetic properties of perfect and defected germanium nanoribbons

    International Nuclear Information System (INIS)

    Pang Qing; Zhang Yan; Zhang Jianmin; Ji, Vincent; Xu Kewei

    2011-01-01

    Highlights: · Perfect AGeNRs are NM semiconductor with three-branch band gaps and decaying profiles. · Perfect ZGeNRs are AFM semiconductor with a decreasing band gap as width increases. · The band gap of AGeNRs can be tuned by mono- or di-vacancy at different positions. · Metallization can be realized in ZGeNRs by mono- or di-vacancy at different positions. · Magnetic properties of ZGeNRs depend closely upon the vacancy positions. - Abstract: The electronic and magnetic properties of both perfect and defected germanium nanoribbons (GeNRs) are investigated by using projector-augmented wave method based on density-functional theory. All the GeNRs with different edge shapes (armchair or zigzag) and widths are cut from the buckled Ge hexagonal sheet which is found to be semi-metallic as the planar graphene sheet. The results show that the perfect armchair GeNRs are nonmagnetic semiconductors and their band gaps exhibit three branches with decaying profiles, while the perfect zigzag GeNRs show the stable antiferromagnetic semiconducting ground state and their band gaps monotonously decrease with increasing ribbon width. These properties of the GeNRs are similar to graphene nanoribbons and should be important for designing new functional Ge-based nanodevices. The effects of the monovacancy or divacancy on the electronic and magnetic properties of the GeNRs are also considered. We found that the band gap of armchair GeNRs can be easily tuned by a monovancancy or divacancy at different positions, which provides a way of band gap engineering of armchair GeNRs for actual applications. Different from the defected armchair GeNRs, the metallization can be realized in zigzag GeNRs by a monovacancy or a divacancy, however, their magnetic properties depend closely upon the vacancy positions.

  12. Tailoring of the electronic properties of ZnO-polyacrylonitrile nanofibers: Experiment and theory

    Science.gov (United States)

    Iatsunskyi, Igor; Vasylenko, Andrij; Viter, Roman; Kempiński, Mateusz; Nowaczyk, Grzegosz; Jurga, Stefan; Bechelany, Mikhael

    2017-07-01

    We report the study of ZnO-polyacrylonitrile (ZnO-PAN) nanofibers fabricated by the combination of electrospinning and atomic layer deposition. The latter technique enables us to control the size of the surface of ZnO 1D nanostructures and hence its effectiveness for energy and biosensor applications. We observe the tendency of ZnO to form nanograins with increase of the layer thickness, and investigate the influence of the grain size on the electronic properties of the nanofibers. It is demonstrated that the ZnO work function (Φ) is strongly affected by surface band bending in the ZnO layer. The observed change of Φ in ZnO layers results from the curvature of the grain surface as well as the presence of the hydroxyl and oxygen groups, adsorbed on ZnO surface and is in a good agreement with theoretical prediction.

  13. Electronic and thermodynamic properties of transition metal elements and compounds

    International Nuclear Information System (INIS)

    Haeglund, J.

    1993-01-01

    This thesis focuses on the use of band-structure calculations for studying thermodynamic properties of solids. We discuss 3d-, 4d- and 5d-transition metal carbides and nitrides. Through a detailed comparison between theoretical and experimental results, we draw conclusions on the character of the atomic bonds in these materials. We show how electronic structure calculations can be used to give accurate predictions for bonding energies. Part of the thesis is devoted to the application of the generalized gradient approximation in electronic structure calculations on transition metals. For structures with vibrational disorder, we present a method for calculating averaged phonon frequencies without using empirical information. For magnetic excitations, we show how a combined use of theoretical results and experimental data can yield information on magnetic fluctuations at high temperatures. The main results in the thesis are: Apart for an almost constant shift, theoretically calculated bonding energies for transition metal carbides and nitrides agree with experimental data or with values from analysis of thermochemical information. The electronic spectrum of transition metal carbides and nitrides can be separated into bonding, antibonding and nonbonding electronic states. The lowest enthalpy of formation for substoichiometric vanadium carbide VC 1-X at zero temperature and pressure occurs for a structure containing vacancies (x not equal to 0). The generalized gradient approximation improves theoretical calculated cohesive energies for 3d-transition metals. Magnetic phase transitions are sensitive to the description of exchange-correlation effects in electronic structure calculations. Trends in Debye temperatures can be successfully analysed in electronic structure calculations on disordered lattices. For the elements, there is a clear dependence on the crystal structure (e.g., bcc, fcc or hcp). Chromium has fluctuating local magnetic moments at temperatures well above

  14. Size-dependent structural and electronic properties of Bi(111) ultrathin nanofilms from first principles

    Science.gov (United States)

    Cantele, Giovanni; Ninno, Domenico

    2017-06-01

    Few layer bismuth nanofilms with (111) orientation have shown striking electronic properties, especially as building blocks of novel two-dimensional heterostructures. In this paper we present state-of-the-art first principles calculations, based on both density functional theory and maximally localized Wannier functions, that encompass electronic and structural properties of free-standing Bi(111) nanofilms. We accurately evaluate both the in-plane lattice constant and, by including the van der Waals interaction between bismuth bilayers, the intra/interlayer distances. Interestingly and somehow unexpectedly, the in-plane lattice constant is predicted to shrink by about 5% going from the thickest investigated nanofilm (˜80 Å ) to single bilayer Bi(111), entailing a thickness dependent lattice mismatch in complex heterostructures involving ultrathin Bi(111). Moreover, quantum confinement effects, that would be expected to rule the electronic structure at this size range, compete with surface states that appear close to and across the Fermi level. The implication is that not only all but the thinnest films have a metallic band structure but also that such surface states might play a role in either the formation of interfaces with other materials or for sensing applications. Finally, the calculated electronic structure compares extremely well with ARPES measurements.

  15. Electronic properties of Be and Al by Compton scattering technique

    International Nuclear Information System (INIS)

    Aguiar, J.C.; Di Rocco, H.O.

    2011-01-01

    In this work, electronic properties of beryllium and aluminum are examined by using Compton scattering technique. The method is based on the irradiation of samples using a beam narrow of mono- energetic photons of 59.54 keV product of radioactive decay of Am -241 . Scattered radiation is collected by a high resolution semiconductor detector positioned at an angle of 90°. The measured spectrum is commonly called Compton profile and contains useful information about the electronic structure of the material. The experimental results are compared with theoretical calculations such as density functional theory showing a good agreement. However, these results show some discrepancies with many libraries used in codes such as Monte Carlo simulation. Since these libraries are based on the values tabulated by Biggs, Mendelsohn and Mann 1975 thus overestimating the scattered radiation on the material. (authors) [es

  16. Electronic properties and Compton scattering studies of monoclinic tungsten dioxide

    Science.gov (United States)

    Heda, N. L.; Ahuja, Ushma

    2015-01-01

    We present the first ever Compton profile measurement of WO2 using a 20 Ci 137Cs γ-ray source. The experimental data have been used to test different approximations of density functional theory in linear combination of atomic orbitals (LCAO) scheme. It is found that theoretical Compton profile deduced using generalized gradient approximation (GGA) gives a better agreement than local density approximation and second order GGA. The computed energy bands, density of states and Mulliken's populations (MP) data confirm a metal-like behavior of WO2. The electronic properties calculated using LCAO approach are also compared with those obtained using full potential linearized augmented plane wave method. The nature of bonding in WO2 is also compared with isoelectronic WX2 (X=S, Se) compounds in terms of equal-valence-electron-density profiles and MP data, which suggest an increase in ionic character in the order WSe2→WS2→WO2.

  17. Electronic transport properties of the armchair silicon carbide nanotube

    Energy Technology Data Exchange (ETDEWEB)

    Song Jiuxu; Yang Yintang; Liu Hongxia [Key Laboratory of Ministry of Education for Wide Band Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi' an 710071 (China); Guo Lixin [School of Science, Xidian University, Xi' an 710071 (China); Zhang Zhiyong, E-mail: songjiuxu@126.com [Information Science and Technology Institution, Northwest University, Xi' an 710069 (China)

    2010-11-15

    The electronic transport properties of the armchair silicon carbide nanotube (SiCNT) are investigated by using the combined nonequilibrium Green's function method with density functional theory. In the equilibrium transmission spectrum of the nanotube, a transmission valley of about 2.12 eV is discovered around Fermi energy, which means that the nanotube is a wide band gap semiconductor and consistent with results of first principle calculations. More important, negative differential resistance is found in its current voltage characteristic. This phenomenon originates from the variation of density of states caused by applied bias voltage. These investigations are meaningful to modeling and simulation in silicon carbide nanotube electronic devices.

  18. Electronic properties of polycrystalline graphene under large local strain

    International Nuclear Information System (INIS)

    He, Xin; Tang, Ning; Duan, Junxi; Mei, Fuhong; Meng, Hu; Lu, Fangchao; Xu, Fujun; Yang, Xuelin; Gao, Li; Wang, Xinqiang; Shen, Bo; Ge, Weikun

    2014-01-01

    To explore the transport properties of polycrystalline graphene under large tensile strain, a strain device has been fabricated using piezocrystal to load local strain onto graphene, up to 22.5%. Ionic liquid gate whose capability of tuning carrier density being much higher than that of a solid gate is used to survey the transfer characteristics of the deformed graphene. The conductance of the Dirac point and field effect mobility of electrons and holes is found to decrease with increasing strain, which is attributed to the scattering of the graphene grain boundaries, the strain induced change of band structure, and defects. However, the transport gap is still not opened. Our study is helpful to evaluate the application of graphene in stretchable electronics.

  19. Electronic transport properties of carbon nanotube metal-semiconductor-metal

    Directory of Open Access Journals (Sweden)

    F Khoeini

    2008-07-01

    Full Text Available  In this work, we study electronic transport properties of a quasi-one dimensional pure semi-conducting Zigzag Carbon Nanotube (CNT attached to semi-infinite clean metallic Zigzag CNT leads, taking into account the influence of topological defect in junctions. This structure may behave like a field effect transistor. The calculations are based on the tight-binding model and Green’s function method, in which the local density of states(LDOS in the metallic section to semi-conducting section, and muli-channel conductance of the system are calculated in the coherent and linear response regime, numerically. Also we have introduced a circuit model for the system and investigated its current. The theoretical results obtained, can be a base, for developments in designing nano-electronic devices.

  20. High-resolution spectroscopy of X-rays emitted from electron bombarded surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Jabłoński, Ł. [Institute of Physics, Jan Kochanowski University, 25-406 Kielce (Poland); Banaś, D., E-mail: d.banas@ujk.edu.pl [Institute of Physics, Jan Kochanowski University, 25-406 Kielce (Poland); Jagodziński, P. [Department of Physics, Kielce University of Technology, 25-314 Kielce (Poland); Kubala-Kukuś, A.; Sobota, D.; Pajek, M. [Institute of Physics, Jan Kochanowski University, 25-406 Kielce (Poland)

    2015-07-01

    The investigations of a compact 6-crystal Johann/Johansson diffraction X-ray spectrometer, covering a wide range (70 eV–15 keV) of photon energies, applied to observe the X-rays emitted from electron bombarded surfaces are discussed in terms of its focusing properties and achievable energy resolution. In the present study the X-ray spectra of Si-Kα{sub 1,2} and Al-Kα{sub 1,2} X-ray lines excited by 5 keV electron beam were measured using PET and TAP crystal, respectively, in the “out-of-focus” geometry which will be used to study the electron/ion surface interactions at the electron beam ion source (EBIS) facility. The measured X-ray spectra were interpreted in terms of the performed ray-tracing simulations which demonstrate the key features of the “out-of-focus” geometry. It was demonstrated that in this case the energy resolution in the range 1–3 eV for photon energy 1–2 keV can be achieved with an increased acceptance for the extension of X-ray source, of about 1 mm, which is important feature for practical applications. Additionally, a dependence of the X-ray intensity and energy resolution on slit opening was studied in details. The results are important for investigations of surfaces with electron and ion impact, in particular, for the future high-resolution X-ray spectroscopy experiments at the EBIS facility.

  1. 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

  2. Stacking-dependent electronic property of trilayer graphene epitaxially grown on Ru(0001)

    Energy Technology Data Exchange (ETDEWEB)

    Que, Yande; Xiao, Wende, E-mail: wdxiao@iphy.ac.cn, E-mail: hjgao@iphy.ac.cn; Chen, Hui; Wang, Dongfei; Du, Shixuan; Gao, Hong-Jun, E-mail: wdxiao@iphy.ac.cn, E-mail: hjgao@iphy.ac.cn [Institute of Physics and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190 (China)

    2015-12-28

    The growth, atomic structure, and electronic property of trilayer graphene (TLG) on Ru(0001) were studied by low temperature scanning tunneling microscopy and spectroscopy in combined with tight-binding approximation (TBA) calculations. TLG on Ru(0001) shows a flat surface with a hexagonal lattice due to the screening effect of the bottom two layers and the AB-stacking in the top two layers. The coexistence of AA- and AB-stacking in the bottom two layers leads to three different stacking orders of TLG, namely, ABA-, ABC-, and ABB-stacking. STS measurements combined with TBA calculations reveal that the density of states of TLG with ABC- and ABB-stacking is characterized by one and two sharp peaks near to the Fermi level, respectively, in contrast to the V-shaped feature of TLG with ABA-stacking. Our work demonstrates that TLG on Ru(0001) might be an ideal platform for exploring stacking-dependent electronic properties of graphene.

  3. Effects of electron beam irradiation (EBI) on structure characteristics and thermal properties of walnut protein flour.

    Science.gov (United States)

    Zhao, Yue; Sun, Na; Li, Yong; Cheng, Sheng; Jiang, Chengyao; Lin, Songyi

    2017-10-01

    The effects of electron beam irradiation (EBI) on structure characteristics and thermal properties of walnut protein flour (WPF) were evaluated. The WPF was irradiated by 0-15.0kGy of the EBI. Scanning electron microscopy and X-ray diffraction analysis revealed that the EBI irradiation could not change the amorphous structure of WPF but resulted in puncture pores and fragmentation on microcosmic surface of WPF. Besides, low-field nuclear magnetic resonance results showed the EBI irradiation had effects on increasing denaturation temperature of WPF to 70°C, and the particle size of WPF hydrolysates (WPFHs) irradiated by EBI at dose of 5.0kGy significantly (Pthermal stability of WPF and didn't affect the physical stability of the WPFHs. Therefore, these results provided a theoretical foundation that the EBI applies on improving the properties of protein in the future. Copyright © 2017 Elsevier Ltd. All rights reserved.

  4. Investigation of the surface adsorption and biotribological properties of mucins

    DEFF Research Database (Denmark)

    Madsen, Jan Busk

    to a surface. However, in other instances the inverse properties are desirable. Mucins are found on epithelial surfaces throughout the body and are a key component of the mucus barrier. Here, they facilitate friction reduction, thus lowering the impact of physical abrasions, but they also act as a physical...... and their aqueous lubrication properties have led to them being proposed as possible biocompatible lubricants. In this thesis, we investigate the biotribological properties of two commercially available mucins on the soft, elastomeric and hydrophobic surface of PDMS under different conditions. Due to the presence...... of a significant amount of non-mucin biomolecules in the commercial mucins, a mild single column protein purification protocol was established. In the mucin biotribology community, many employ the mucins either “as received” or after dialysis. It was therefore investigated how the established purification process...

  5. Effective modification of particle surface properties using ultrasonic water mist

    DEFF Research Database (Denmark)

    Genina, Natalja; Räikkönen, Heikki; Heinämäki, Jyrki

    2009-01-01

    The goal of the present study was to design a new technique to modify particle surface properties and, through that, to improve flowability of poorly flowing drug thiamine hydrochloride and pharmaceutical sugar lactose monohydrate of two different grades. The powdered particles were supplied...... properties. It was found that rapid exposition of pharmaceutical materials by water mist resulted in the improvement of powder technical properties. The evident changes in flowability of coarser lactose were obviously due to smoothing of particle surface and decreasing in the level of fines with very slight...... increment in particle size. The changes in thiamine powder flow were mainly due to narrowing in particle size distribution where the tendency for better flow of finer lactose was related to surface and size modifications. The aqueous mist application did not cause any alteration of the crystal structures...

  6. Electronic properties of single-walled chiral carbon nanotube

    International Nuclear Information System (INIS)

    Mensah, S.Y.; Allotey, F.K.A.; Mensah, N.G.; Nkrumah, G.

    2001-09-01

    The electronic properties of single-walled chiral carbon nanotube has been studied using the model based on infinitely long carbon atoms wrapped along a base helix of single-walled carbon nanotubes(SWNTs). The problem is solved semiclassically, and current density J, resistivity ρ, thermopower α z , and electrical power factor P calculated. It is noted that the current density j displays negative differential conductivity, whiles the resistivity ρ increases with increasing electrical field. ρ also slowly increases at low temperatures and then gradually increases with increasing temperature. The thermopower α z shows interesting behaviour. Very intriguing is the electrical power factor which shows relatively large values. (author)

  7. Quantum theory of the optical and electronic properties of semiconductors

    CERN Document Server

    Haug, Hartmut

    1990-01-01

    The current technological revolution in the development of computing devices has created a demand for a textbook on the quantum theory of the electronic and optical properties of semiconductors and semiconductor devices. This book successfully fulfills this need. Based on lectures given by the authors, it is a comprehensive introduction for researchers or graduate-level students to the subject. Certain sections can also serve as a graduate-level textbook for use in solid state physics courses or for more specialized courses. The final chapters establish a direct link to current research in sem

  8. Stability and electronic properties of silicene on WSe2

    KAUST Repository

    Zhu, Jiajie

    2015-03-17

    Many semiconducting substrates, such as GaS and MgBr2, have been explored for silicene. However, large lattice mismatches, complicated control of terminal layers and small band gaps are critical limiting factors. First-principles results on the stability and electronic properties of silicene on WSe2 show that the energy barriers for lateral translation between the two subsystems are very small due to weak van der Waals interactions. For the same reason, the Dirac physics of silicene is preserved. It turns out that the induced band gap is sufficient to withstand thermal fluctuations. This journal is © The Royal Society of Chemistry 2015.

  9. Tuning the Electronic and Dynamical Properties of a Molecule by Atom Trapping Chemistry.

    Science.gov (United States)

    Pham, Van Dong; Repain, Vincent; Chacon, Cyril; Bellec, Amandine; Girard, Yann; Rousset, Sylvie; Abad, Enrique; Dappe, Yannick J; Smogunov, Alexander; Lagoute, Jérôme

    2017-11-28

    The ability to trap adatoms with an organic molecule on a surface has been used to obtain a range of molecular functionalities controlled by the choice of the molecular trapping site and local deprotonation. The tetraphenylporphyrin molecule used in this study contains three types of trapping sites: two carbon rings (phenyl and pyrrole) and the center of a macrocycle. Catching a gold adatom on the carbon rings leads to an electronic doping of the molecule, whereas trapping the adatom at the macrocycle center with single deprotonation leads to a molecular rotor and a second deprotonation leads to a molecular jumper. We call "atom trapping chemistry" the control of the structure, electronic, and dynamical properties of a molecule achieved by trapping metallic atoms with a molecule on a surface. In addition to the examples previously described, we show that more complex structures can be envisaged.

  10. Pigment colors printing on cotton fabrics by surface coating induced by electron beam and thermal curing

    International Nuclear Information System (INIS)

    El-Naggar, Abdel Wahab M.; Zohdy, Maged H.; Said, Hossam M.; El-Din, Mahmoud S.; Noval, Dalia M.

    2005-01-01

    Cotton fabrics were coated from one surface with different pigment colors incorporated in formulations containing ethylene glycol (EG), methyl methacrylate (MMA) and poly(methyl methacrylate) (PMMA) oligomer as a base material. The coated fabrics were exposed to various doses of accelerated electrons generated from the 1.5 MeV (25 kW) electron beam accelerator machine. In order to find the suitable conditions that afford the highest performance of pigment printing, the effect of irradiation dose and formulation composition on the color strength of the printed fabrics was investigated. The durability of the printed fabrics in terms of color fastness, tensile mechanical, crease resistance and water absorption was also studied. The results of pigment printing by electron beam irradiation was compared with the conventional thermal printing method with the same pigment colors involving the use of pastes containing binder and thickener systems. It was found that cotton fabrics printed with the pigment colors under the effect of electron beam irradiation displayed higher color strength than those fabrics printed by the conventional thermal fixation at equal pigment color ratios. In this regard, the color strength on cotton fabrics printed with the Imperon violet, blue and yellow pigment colors was 85.2, 75.4 and 91.3 in the case of printing with electron beam and 63.5, 46.0 and 50.2 in the case of thermal curing, respectively. The results showed that the pigment printing by electron beam or thermal curing improves the crease recovery and mechanical properties of cotton fabrics and exhibited comparable durability properties in terms of washing, rubbing and handling

  11. Complex structure of triangular graphene: electronic, magnetic and electromechanical properties.

    Science.gov (United States)

    Ezawa, Motohiko

    2012-01-01

    We have investigated electronic and magnetic properties of graphene nanodisks (nanosize triangular graphene) as well as electromechanical properties of graphene nanojunctions. Nanodisks are nanomagnets made of graphene, which are robust against perturbation such as impurities and lattice defects, where the ferromagnetic order is assured by Lieb's theorem. We can generate a spin current by spin filter, and manipulate it by a spin valve, a spin switch and other spintronic devices made of graphene nanodisks. We have analyzed nanodisk arrays, which have multi-degenerate perfect flat bands and are ferromagnet. By connecting two triangular graphene corners, we propose a nanomechanical switch and rotator, which can detect a tiny angle rotation by measuring currents between the two corners. By making use of the strain induced Peierls transition of zigzag nanoribbons, we also propose a nanomechanical stretch sensor, in which the conductance can be switched off by a nanometer scale stretching.

  12. Structure and Electronic Properties of Cerium Orthophosphate: Theory and Experiment

    Energy Technology Data Exchange (ETDEWEB)

    Adelstein, Nicole; Mun, B. Simon; Ray, Hannah; Ross Jr, Phillip; Neaton, Jeffrey; De Jonghe, Lutgard

    2010-07-27

    Structural and electronic properties of cerium orthophosphate (CePO{sub 4}) are calculated using density functional theory (DFT) with the local spin-density approximation (LSDA+U), with and without gradient corrections (GGA-(PBE)+U), and compared to X-ray diffraction and photoemission spectroscopy measurements. The density of states is found to change significantly as the Hubbard parameter U, which is applied to the Ce 4f states, is varied from 0 to 5 eV. The calculated structural properties are in good agreement with experiment and do not change significantly with U. Choosing U = 3 eV for LDSA provides the best agreement between the calculated density of states and the experimental photoemission spectra.

  13. Surface chemical-modification for engineering the intrinsic physical properties of inorganic two-dimensional nanomaterials.

    Science.gov (United States)

    Guo, Yuqiao; Xu, Kun; Wu, Changzheng; Zhao, Jiyin; Xie, Yi

    2015-02-07

    Two-dimensional (2D) nanomaterials, especially the inorganic ultrathin nanosheets with single or few-atomic layers, have been extensively studied due to their special structures and rich physical properties coming from the quantum confinement of electrons. With atomic-scale thickness, 2D nanomaterials have an extremely high specific surface area enabling their surface phase to be as important as bulk counterparts, and therefore provide an alternative way of modifying the surface phase for engineering the intrinsic physical properties of inorganic 2D nanomaterials. In this review, we focus on recent research concerning surface chemical modification strategies to effectively engineer the intrinsic physical properties of inorganic 2D nanomaterials. We highlight the newly developed regulation strategies of surface incorporation, defect engineering, and structure modulation of inorganic 2D nanomaterials, which respectively influence the intrinsic conductivity, band structure, and magnetism while maintaining the primary 2D freestanding structures that are vital for 2D based ultrasensitive electronic response, enhanced catalytic and magnetocaloric capabilities.

  14. Relating Silica Scaling in Reverse Osmosis to Membrane Surface Properties.

    Science.gov (United States)

    Tong, Tiezheng; Zhao, Song; Boo, Chanhee; Hashmi, Sara M; Elimelech, Menachem

    2017-04-18

    We investigated the relationship between membrane surface properties and silica scaling in reverse osmosis (RO). The effects of membrane hydrophilicity, free energy for heterogeneous nucleation, and surface charge on silica scaling were examined by comparing thin-film composite polyamide membranes grafted with a variety of polymers. Results show that the rate of silica scaling was independent of both membrane hydrophilicity and free energy for heterogeneous nucleation. In contrast, membrane surface charge demonstrated a strong correlation with the extent of silica scaling (R 2 > 0.95, p scaling, whereas a more negative membrane surface charge led to reduced scaling. This observation suggests that deposition of negatively charged silica species on the membrane surface plays a critical role in silica scale formation. Our findings provide fundamental insights into the mechanisms governing silica scaling in reverse osmosis and highlight the potential of membrane surface modification as a strategy to reduce silica scaling.

  15. Electronic and chemical properties of graphene-based structures:

    DEFF Research Database (Denmark)

    Vanin, Marco

    of describing the core electrons employed - is also presented. The investigation of the binding of graphene on metallic model surfaces is presented comparing the results from traditional exchange and correlation functionals to the results obtained with a new type of non-local functional, which includes van der...... hydrogen passivation. A joint experimental and theoretical study of the mechanism by which suspended graphene is etched by catalytically active silver nanoparticles have been studied. The experimental observation of zigzag channels is elucidated by the DFT calculations, which show that the armchair edges...

  16. Structural and electronic properties of Ag-Pd superlattices

    Science.gov (United States)

    Verstraete, Matthieu J.; Dumont, Jacques; Sporken, Robert; Johnson, R. L.; Wiame, Frédéric; Temst, Kristiaan; Swerts, Johan; Mirabella, Frédéric; Ghijsen, Jacques; Gonze, Xavier

    2004-11-01

    The electronic structure of silver-palladium heterostructures is investigated, both experimentally and through ab initio calculations. Synchrotron-radiation induced photoelectron spectroscopy characterizations of the work function and the valence band structure are compared to and explained by calculations of slab and bulk heterostructures. Work functions and equilibrium geometries are shown to be in agreement with synchrotron-radiation induced photoelectron spectroscopy, x-ray diffraction and scanning tunneling microscopy measurements. Further insight into the differing behavior of the two terminating metal surfaces is extracted from the calculations.

  17. Tailoring of the electronic properties of ZnO-polyacrylonitrile nanofibers: Experiment and theory

    International Nuclear Information System (INIS)

    Iatsunskyi, Igor; Vasylenko, Andrij; Viter, Roman; Kempiński, Mateusz; Nowaczyk, Grzegosz; Jurga, Stefan; Bechelany, Mikhael

    2017-01-01

    Highlights: • ZnO-polyacrylonitrile (ZnO-PAN) nanofibers were obtained by electrospinning method and atomic layer deposition. • Relation between structural and electronic properties of ZnO-PAN nanofibers were established. • DFT for calculation of ZnO work function was performed. - Abstract: We report the study of ZnO-polyacrylonitrile (ZnO-PAN) nanofibers fabricated by the combination of electrospinning and atomic layer deposition. The latter technique enables us to control the size of the surface of ZnO 1D nanostructures and hence its effectiveness for energy and biosensor applications. We observe the tendency of ZnO to form nanograins with increase of the layer thickness, and investigate the influence of the grain size on the electronic properties of the nanofibers. It is demonstrated that the ZnO work function (Φ) is strongly affected by surface band bending in the ZnO layer. The observed change of Φ in ZnO layers results from the curvature of the grain surface as well as the presence of the hydroxyl and oxygen groups, adsorbed on ZnO surface and is in a good agreement with theoretical prediction.

  18. Tailoring of the electronic properties of ZnO-polyacrylonitrile nanofibers: Experiment and theory

    Energy Technology Data Exchange (ETDEWEB)

    Iatsunskyi, Igor, E-mail: igoyat@amu.edu.pl [NanoBioMedical Centre, Adam Mickiewicz University in Poznan, Umultowska 85, 61-614, Poznan (Poland); Vasylenko, Andrij, E-mail: A.Vasylenko@warwick.ac.uk [Department of Physics, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL (United Kingdom); Institute for Condensed Matter Physics NAS Ukraine, 1 Sventsitskogo str. 79011 Lviv (Ukraine); Viter, Roman, E-mail: roman.viter@lu.lv [Institute of Atomic Physics and Spectroscopy, University of Latvia, 19 Raina Blvd., LV 1586, Riga (Latvia); Kempiński, Mateusz; Nowaczyk, Grzegosz [NanoBioMedical Centre, Adam Mickiewicz University in Poznan, Umultowska 85, 61-614, Poznan (Poland); Jurga, Stefan [NanoBioMedical Centre, Adam Mickiewicz University in Poznan, Umultowska 85, 61-614, Poznan (Poland); Department of Macromolecular Physics, Adam Mickiewicz University, Umultowska, 85, 61-614 Poznan (Poland); Bechelany, Mikhael, E-mail: mikhael.bechelany@univ-montp2.fr [European Institute of Membranes (IEM, ENSCM-UM-CNRS, UMR 5635), University of Montpellier, Place Eugène Bataillon, F-34095, Montpellier (France)

    2017-07-31

    Highlights: • ZnO-polyacrylonitrile (ZnO-PAN) nanofibers were obtained by electrospinning method and atomic layer deposition. • Relation between structural and electronic properties of ZnO-PAN nanofibers were established. • DFT for calculation of ZnO work function was performed. - Abstract: We report the study of ZnO-polyacrylonitrile (ZnO-PAN) nanofibers fabricated by the combination of electrospinning and atomic layer deposition. The latter technique enables us to control the size of the surface of ZnO 1D nanostructures and hence its effectiveness for energy and biosensor applications. We observe the tendency of ZnO to form nanograins with increase of the layer thickness, and investigate the influence of the grain size on the electronic properties of the nanofibers. It is demonstrated that the ZnO work function (Φ) is strongly affected by surface band bending in the ZnO layer. The observed change of Φ in ZnO layers results from the curvature of the grain surface as well as the presence of the hydroxyl and oxygen groups, adsorbed on ZnO surface and is in a good agreement with theoretical prediction.

  19. Specific heat, Electrical resistivity and Electronic band structure properties of noncentrosymmetric Th7Fe3superconductor.

    Science.gov (United States)

    Tran, V H; Sahakyan, M

    2017-11-17

    Noncentrosymmetric superconductor Th 7 Fe 3 has been investigated by means of specific heat, electrical resisitivity measurements and electronic properties calculations. Sudden drop in the resistivity at 2.05 ± 0.15 K and specific heat jump at 1.98 ± 0.02 K are observed, rendering the superconducting transition. A model of two BCS-type gaps appears to describe the zero-magnetic-field specific heat better than those based on the isotropic BCS theory or anisotropic functions. A positive curvature of the upper critical field H c2 (T c ) and nonlinear field dependence of the Sommerfeld coefficient at 0.4 K qualitatively support the two-gap scenario, which predicts H c2 (0) = 13 kOe. The theoretical densities of states and electronic band structures (EBS) around the Fermi energy show a mixture of Th 6d- and Fe 3d-electrons bands, being responsible for the superconductivity. Furthermore, the EBS and Fermi surfaces disclose significantly anisotropic splitting associated with asymmetric spin-orbit coupling (ASOC). The ASOC sets up also multiband structure, which presumably favours a multigap superconductivity. Electron Localization Function reveals the existence of both metallic and covalent bonds, the latter may have different strengths depending on the regions close to the Fe or Th atoms. The superconducting, electronic properties and implications of asymmetric spin-orbit coupling associated with noncentrosymmetric structure are discussed.

  20. Stability and electronic properties of low-dimensional nanostructures

    Science.gov (United States)

    Guan, Jie

    As the devices used in daily life become smaller and more concentrated, traditional three-dimensional (3D) bulk materials have reached their limit in size. Low-dimensional nanomaterials have been attracting more attention in research and getting widely applied in many industrial fields because of their atomic-level size, unique advanced properties, and varied nanostructures. In this thesis, I have studied the stability and mechanical and electronic properties of zero-dimensional (0D) structures including carbon fullerenes, nanotori, metallofullerenes and phosphorus fullerenes, one-dimensional (1D) structures including carbon nanotubes and phosphorus nanotubes, as well as two-dimensional (2D) structures including layered transition metal dichalcogenides (TMDs), phosphorene and phosphorus carbide (PC). I first briefly introduce the scientific background and the motivation of all the work in this thesis. Then the computational techniques, mainly density functional theory (DFT), are reviewed in Chapter 2. In Chapter 3, I investigate the stability and electronic structure of endohedral rare-earth metallofullerene La C60 and the trifluoromethylized La C60(CF3)n with n ≤ 5. Odd n is preferred due to the closed-shell electronic configuration or large HOMO-LUMO gap, which is also meaningful for the separation of C 60-based metallofullerenes. Mechanical and electronic properties of layered materials including TMDs and black phosphorus are studied in Chapter 4 and 5. In Chapter 4, a metallic NbSe2/semiconducting WSe2 bilayer is investigated and besides a rigid band shift associated with charge transfer, the presence of NbSe2 does not modify the electronic structure of WSe2. Structural similarity and small lattice mismatch results in the heterojunction being capable of efficiently transferring charge acrossthe interface. In Chapter 5, I investigate the dependence of stability and electronic band structure on the in-layer strain in bulk black phosphorus. In Chapters 6, 7 and

  1. The surface properties of biopolymer-coated fruit: A review

    Directory of Open Access Journals (Sweden)

    Diana Cristina Moncayo Martinez

    2013-09-01

    Full Text Available Environmental conservation concerns have led to research and development regarding biodegradable materials from biopolymers, leading to new formulations for edible films and coatings for preserving the quality of fresh fruit and vegetables. Determining fruit skin surface properties for a given coating solution has led to predicting coating efficiency. Wetting was studied by considering spreading, adhesion and cohesion and measuring the contact angle, thus optimising the coating formulation in terms of biopolymer, plasticiser, surfactant, antimicrobial and antioxidant concentration. This work reviews the equations for determining fruit surface properties by using polar and dispersive interaction calculations and by determining the contact angle.

  2. Target surface area effects on hot electron dynamics from high intensity laser-plasma interactions

    Science.gov (United States)

    Zulick, C.; Raymond, A.; McKelvey, A.; Chvykov, V.; Maksimchuk, A.; Thomas, A. G. R.; Willingale, L.; Yanovsky, V.; Krushelnick, K.

    2016-06-01

    Reduced surface area targets were studied using an ultra-high intensity femtosecond laser in order to determine the effect of electron sheath field confinement on electron dynamics. X-ray emission due to energetic electrons was imaged using a {K}α imaging crystal. Electrons were observed to travel along the surface of wire targets, and were slowed mainly by the induced fields. Targets with reduced surface areas were correlated with increased hot electron densities and proton energies. Hybrid Vlasov-Fokker-Planck simulations demonstrated increased electric sheath field strength in reduced surface area targets.

  3. Effects of electron beam irradiation on fluoroelastomer properties

    International Nuclear Information System (INIS)

    Giovedi, Claudia; Leitao Junior, Claudio B.; Carvalho, Alvaro A.S.; Pino, Eddy S.; Machado, Luci D.B.

    2005-01-01

    Fluoroelastomer is a polymer usually used as a sealing material due to some excellent properties comparing to other elastomers, such as good resistance to high temperatures and to the attack of chemical substances. The fluoroelastomer used in this work was a commercial product obtained from two monomers, vinylidene and hexafluoropropylene, containing also carbon black and inorganic fillers. The aim of this work was to study the effect of the ionizing radiation of electron beam (EB) on the tensile, hardness and thermal properties of this sealing material obtained by a conventional curing process. The overall doses applied were 10, 25, 50, 75, 100, 125, 150, 175, 200 and 250 kGy. Tension tests showed that the tensile stress at break increases 34 % in the range of radiation dose applied. On the other hand, the total strain decreases considerably, from 347 % to 109 %, with the increase of the radiation dose. Hardness Shore A values increase 15 % in the range of radiation dose studied. Thermogravimetric curves showed that there are no considerable variations on the onset temperatures for all samples in the range of radiation doses applied. These results indicate that EB radiation produces modifications on the fluoroelastomer mechanical properties, but without promoting considerable chain scission. The modifications on the mechanical properties can be related to a better adhesion, induced by radiation, between the fluoroelastomer and the fillers. (author)

  4. Properties of water surface discharge at different pulse repetition rates

    International Nuclear Information System (INIS)

    Ruma,; Yoshihara, K.; Hosseini, S. H. R.; Sakugawa, T.; Akiyama, H.; Akiyama, M.; Lukeš, P.

    2014-01-01

    The properties of water surface discharge plasma for variety of pulse repetition rates are investigated. A magnetic pulse compression (MPC) pulsed power modulator able to deliver pulse repetition rates up to 1000 Hz, with 0.5 J per pulse energy output at 25 kV, was used as the pulsed power source. Positive pulse with a point-to-plane electrode configuration was used for the experiments. The concentration and production yield of hydrogen peroxide (H 2 O 2 ) were quantitatively measured and orange II organic dye was treated, to evaluate the chemical properties of the discharge reactor. Experimental results show that the physical and chemical properties of water surface discharge are not influenced by pulse repetition rate, very different from those observed for under water discharge. The production yield of H 2 O 2 and degradation rate per pulse of the dye did not significantly vary at different pulse repetition rates under a constant discharge mode on water surface. In addition, the solution temperature, pH, and conductivity for both water surface and underwater discharge reactors were measured to compare their plasma properties for different pulse repetition rates. The results confirm that surface discharge can be employed at high pulse repetition rates as a reliable and advantageous method for industrial and environmental decontamination applications.

  5. Effects of air dielectric barrier discharge plasma treatment time on surface properties of PBO fiber

    International Nuclear Information System (INIS)

    Wang Qian; Chen Ping; Jia Caixia; Chen, Mingxin; Li Bin

    2011-01-01

    In this paper, the effects of air dielectric barrier discharge (DBD) plasma treatment time on surface properties of poly(p-phenylene benzobisoxazole) (PBO) fiber were investigated. The surface characteristics of PBO fiber before and after the plasma treatments were analyzed by dynamic contact angle (DCA) analysis, scanning electron microscopy (SEM), atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS). DCA measurements indicated that the surface wettability of PBO fiber was improved significantly by increasing the fiber surface free energy via air DBD plasma treatments. The results were confirmed by the improvement of adhesion of a kind of thermoplastic resin to PBO fiber which was observed by SEM, showing that more resin was adhering evenly to the fiber surface. AFM measurement revealed that the surface topography of PBO fiber became more complicated and the surface roughness was greatly enhanced after the plasma treatments, and XPS analysis showed that some new polar groups (e.g. -O-C=O) were introduced on plasma treated PBO fiber surface. The results of this study also showed that the surface properties of PBO fiber changed with the elongation of plasma treatment time.

  6. A study on the die steel surface modification by electron beam

    CERN Document Server

    Wu Ai Min; Zou Jian Xin; Hao Sheng Zhi; Dong Chuang; Zhang Ai Ming; Xu Tao

    2002-01-01

    A new surface modification technology-high current pulsed electron beam treatment method was applied to the surface of die steel to improve its properties. It has been shown that as a result of the HCPEB treatment, the most pronounced changes of the structure-phase state occur in the near-surface layers quenched from the liquid state, where the crystallization front velocity reaches its maximum. In these layers partial or complete dissolving of second phases and formation of over saturated solid solutions and ordered nano-sized structures may take place. This makes it possible to improve substantially the electrochemical and strength properties of the surface layer. The authors found that the thickness of remelt layer is about 10 mu m, and the sectional microhardness increased accompanied by the enhancement of the wear resistance of the material. After modification, the relative wear resistance of D2 steel have increased 5.63 times and that of H13 steel increased 11.76 times

  7. Electron induced conformational changes of an imine-based molecular switch on a Au(111) surface

    Energy Technology Data Exchange (ETDEWEB)

    Lotze, Christian; Henningsen, Nils; Franke, Katharina; Schulze, Gunnar; Pascual, Jose Ignacio [Inst. f. Experimentalphysik, Freie Universitaet Berlin (Germany); Luo, Ying; Haag, Rainer [Inst. f. Organische Chemie, Freie Universitaet Berlin (Germany)

    2009-07-01

    Azobenzene-based molecules exhibit a cis-trans configurational photoisomerisation in solution. Recently, the adsorption properties of azobenzene derivatives have been investigated on different metal surfaces in order to explore the possible changes in the film properties induced by external stimuli. In azobenzene, the diazo-bridge is a key group for the isomerization process. Its interaction with a metal surface is dominated through the N lone-pair electrons, which reduces the efficiency of the conformational change. In order to reduce the molecule-surface interaction, we explore an alternative molecular architecture by substituting the diazo-bridge (-N=N-) of azobenzene by an imine-group (-N=CH-). We have investigated the imine-based compound para-carboxyl-di-benzene-imine (PCI) adsorbed on a Au(111) surface. The carboxylic terminations mediates the formation of strongly bonded molecular dimers, which align in ordered rows preferentially following the fcc regions of the Au(111) herringbone reconstruction. Low temperature scanning tunneling microscopy was used to induce conformational changes between trans and cis state of individual molecules in a molecular monolayer.

  8. 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 ...

  9. Structural and electronic properties of Sn substituted Cun (n=10, 13) clusters: A first principles study

    Science.gov (United States)

    Choudhury, Koushik; Majumder, Chiranjib

    2017-05-01

    Here we present the structural and electronic properties of free and tin substituted copper Cun-mSnm (n=10, 13; m=0, 1, 2) clusters. The ground state properties have been calculated using plane wave based pseudopotential approach under the spin-polarized density functional theory. The results show that Cu13 cluster favors a stacked layer structure over the spherically symmetric icosahedron structure. The substitution of Cu atoms by Sn changes the relative stability pattern of the Cu13 isomers. Moreover, Sn atoms favor to substitute the surface Cu atoms than Cu atom at the center. Thus it is predicted that for bimetallic Cu-Sn nanoclusters, segregation of Sn atoms to the outer surface will lead to significant change in the chemical reactivity.

  10. Carboxylated dithiafulvenes and tetrathiafulvalene vinylogues: synthesis, electronic properties, and complexation with zinc ions

    Directory of Open Access Journals (Sweden)

    Yunfei Wang

    2015-06-01

    Full Text Available A class of carboxyl and carboxylate ester-substituted dithiafulvene (DTF derivatives and tetrathiafulvalene vinylogues (TTFVs has been synthesized and their electronic and electrochemical redox properties were characterized by UV–vis spectroscopic and cyclic voltammetric analyses. The carboxyl-TTFV was applied as a redox-active ligand to complex with Zn(II ions, forming a stable Zn-TTFV coordination polymer. The structural, electrochemical, and thermal properties of the coordination polymer were investigated by infrared spectroscopy, cyclic voltammetry, powder X-ray diffraction, and differential scanning calorimetric analyses. Furthermore, the microscopic porosity and surface area of the Zn-TTFV coordination polymer were measured by nitrogen gas adsorption analysis, showing a BET surface of 148.2 m2 g−1 and an average pore diameter of 10.2 nm.

  11. The effects of zeolite molecular sieve based surface treatments on the properties of wool fabrics

    Energy Technology Data Exchange (ETDEWEB)

    Carran, Richard S.; Ghosh, Arun, E-mail: Arun.Ghosh@agresearch.co.nz; Dyer, Jolon M.

    2013-12-15

    Wool is a natural composite fiber, with keratin and keratin-associated proteins as the key molecular components. The outermost surface of wool fibers comprises a hydrophobic lipid layer that can lead to unsatisfactory processing and properties of fabric products. In this study, molecular sieve 5A, a Na{sup +} and Ca{sup 2+} exchanged type A zeolite with a 1:1 Si:Al ratio was integrated onto the surface of wool using 3-mercaptopropyl trimethoxy silane. The resultant surface morphology, hydrophilicity and mechanical performance of the treated wool fabrics were then evaluated. Notably, the surface hydrophilicity of wool was observed to increase dramatically. When wool was treated with a dispersion of 2 wt% acetic acid, 2.5 wt% zeolite and 0.3 wt% or more silane, the water contact angle was observed to decrease from an average value of 148° to 0° over a period of approximately 30 s. Scanning electron microscopic imaging indicated good coverage of the wool surface with zeolite particles, with infrared spectroscopic evaluation indicating strong bonding of the dealuminated zeolite to wool keratins. This application of zeolite showed no adverse effects on the tensile and other mechanical properties of the fabric. This study indicates that zeolite-based treatment is a potentially efficient approach to increasing the surface hydrophilicity and modifying other key surface properties of wool and wool fabrics.

  12. The effects of zeolite molecular sieve based surface treatments on the properties of wool fabrics

    Science.gov (United States)

    Carran, Richard S.; Ghosh, Arun; Dyer, Jolon M.

    2013-12-01

    Wool is a natural composite fiber, with keratin and keratin-associated proteins as the key molecular components. The outermost surface of wool fibers comprises a hydrophobic lipid layer that can lead to unsatisfactory processing and properties of fabric products. In this study, molecular sieve 5A, a Na+ and Ca2+ exchanged type A zeolite with a 1:1 Si:Al ratio was integrated onto the surface of wool using 3-mercaptopropyl trimethoxy silane. The resultant surface morphology, hydrophilicity and mechanical performance of the treated wool fabrics were then evaluated. Notably, the surface hydrophilicity of wool was observed to increase dramatically. When wool was treated with a dispersion of 2 wt% acetic acid, 2.5 wt% zeolite and 0.3 wt% or more silane, the water contact angle was observed to decrease from an average value of 148° to 0° over a period of approximately 30 s. Scanning electron microscopic imaging indicated good coverage of the wool surface with zeolite particles, with infrared spectroscopic evaluation indicating strong bonding of the dealuminated zeolite to wool keratins. This application of zeolite showed no adverse effects on the tensile and other mechanical properties of the fabric. This study indicates that zeolite-based treatment is a potentially efficient approach to increasing the surface hydrophilicity and modifying other key surface properties of wool and wool fabrics.

  13. Electronic and magnetic properties of MnAu nanoparticles

    International Nuclear Information System (INIS)

    Masrour, R.; Hlil, E.K.; Hamedoun, M.; Benyoussef, A.; Mounkachi, O; El moussaoui, H.

    2014-01-01

    Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the MnAu nanoparticles. Polarized spin is included in calculations within the framework of the antiferromagnetic. The Mn magnetic moments where considered to be along c axes. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the magnetic moment (m) and nearest-neighbour Heisenberg and XY models on a MnAu nanoparticles is thoroughly analyzed by means of a power series coherent anomaly method (CAM) for different nanoparticles. The exchanges interactions between the magnetic atoms are obtained for MnAu nanoparticles. - Highlights: • The electronic properties of the MnAu nanoparticles are studied using the DFT and FLAPW. • Magnetic moment is computed. • The ab initio calculations are used as input for HTSEs to compute other magnetic parameters. • The exchanges interactions and blocking temperature are obtained for MnAu nanoparticles

  14. Electronic structure and magnetic properties of zigzag blue phosphorene nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Tao; Hong, Jisang, E-mail: hongj@pknu.ac.kr [Department of Physics, Pukyong National University, Busan 608-737 (Korea, Republic of)

    2015-08-07

    We investigated the electronic structure and magnetism of zigzag blue phosphorene nanoribbons (ZBPNRs) using first principles density functional theory calculations by changing the widths of ZBPNRs from 1.5 to 5 nm. In addition, the effect of H and O passivation was explored as well. The ZBPNRs displayed intra-edge antiferromagnetic ground state with a semiconducting band gap of ∼0.35 eV; and this was insensitive to the edge structure relaxation effect. However, the edge magnetism of ZBPNRs disappeared with H-passivation. Moreover, the band gap of H-passivated ZBPNRs was greatly enhanced because the calculated band gap was ∼1.77 eV, and this was almost the same as that of two-dimensional blue phosphorene layer. For O-passivated ZBPNRs, we also found an intra-edge antiferromagnetic state. Besides, both unpassivated and O-passivated ZBPNRs preserved almost the same band gap. We predict that the electronic band structure and magnetic properties can be controlled by means of passivation. Moreover, the edge magnetism can be also modulated by the strain. Nonetheless, the intrinsic physical properties are size independent. This feature can be an advantage for device applications because it may not be necessary to precisely control the width of the nanoribbon.

  15. Hydrogen doped thin film diamond. Properties and application for electronic devices

    International Nuclear Information System (INIS)

    Looi, H.J.

    2000-01-01

    The face centered cubic allotrope of carbon, diamond, is a semiconducting material which possesses a valuable combination of extreme properties such as super-hardness, highest thermal conductivity, chemical hardness, radiation hardness, wide bandgap and others. Advances in chemical vapour deposition (CVD) technology have lead to diamond becoming available in previously unattainable forms for example over large areas and with controllable purity. This has generated much research interest towards developing the knowledge and processing technology that would be necessary to fully exploit these extreme properties. Electronic devices fabricated on oxidised boron doped polycrystalline CVD diamond (PCD) displayed very poor and inconsistent characteristic. As a result, many electronic applications of polycrystalline diamond films were confined to ultra-violet (UV) and other forms of device which relied on the high intrinsic resistivity on undoped diamond films. If commercially accessible PCD films are to advance in areas which involve sophisticated electronic applications or to compete with existing semiconductors, the need for a more reliable and fully ionised dopant is paramount. This thesis describes a unique dopant discovered within the growth surface of PCD films. This dopant is related to hydrogen which arises during the growth of diamond films. The aim of this study is to characterise and identify possible applications for this form of dopant. The mechanism for carrier generation remains unknown and based on the experimental results in this work, a model is proposed. The Hall measurements conducted on this conductive layer revealed a p-type nature with promising properties for electronic device application. A more detail study based on electrical and surface science methods were carried out to identify the stability and operating conditions for this dopant. The properties of metal-semiconductor contacts on these surfaces were investigated. The fundamental knowledge

  16. In vitro effect of meconium on the physical surface properties and morphology of exogenous pulmonary surfactant.

    Science.gov (United States)

    Park, K. H.; Bae, C. W.; Chung, S. J.

    1996-01-01

    The pathophysiology of meconium aspiration syndrome(MAS) is related to mechanical obstruction of the airways and to chemical pneumonitis. Meconium is also suggested to cause functional deterioration of pulmonary surfactant. Recent studies have reported that meconium inhibits the physical surface properties of pulmonary surfactant, and that administration of exogenous surfactant may provide therapeutic benefits in animal models or infants with respiratory distress due to MAS. To assess the effects of meconium on physical surface properties, especially the changes on the air-liquid interface and hypophase of pulmonary surfactant in vitro, we studied the following findings; a) the surface spreading rate(SSR) and the surface adsorption rate(SAR), b) the viscosity, c) the electron microscopic changes, on a series of mixtures with various concentrations of lyophilized human meconium and Surfactant-TA(SurfactenTM). The human meconium has significantly increased the surface tension of SSR and the viscosity of pulmonary surfactant, but had decreased the surface pressure of SAR of surfactant, and changed the electron microscopic findings of surfactant. We have concluded that these findings support the concept that meconium-induced surfactant dysfunction may play a role in the pathophysiology of MAS. PMID:8934399

  17. Effect of Laser Feeding on Heat Treated Aluminium Alloy Surface Properties

    Directory of Open Access Journals (Sweden)

    Labisz K.

    2016-06-01

    Full Text Available In this paper are presented the investigation results concerning microstructure as well as mechanical properties of the surface layer of cast aluminium-silicon-copper alloy after heat treatment alloyed and/ or remelted with SiC ceramic powder using High Power Diode Laser (HPDL. For investigation of the achieved structure following methods were used: light and scanning electron microscopy with EDS microanalysis as well as mechanical properties using Rockwell hardness tester were measured. By mind of scanning electron microscopy, using secondary electron detection was it possible to determine the distribution of ceramic SiC powder phase occurred in the alloy after laser treatment. After the laser surface treatment carried out on the previously heat treated aluminium alloys, in the structure are observed changes concerning the distribution and morphology of the alloy phases as well as the added ceramic powder, these features influence the hardness of the obtained layers. In the structure, there were discovered three zones: the remelting zone (RZ the heat influence zone (HAZ and transition zone, with different structure and properties. In this paper also the laser treatment conditions: the laser power and ceramic powder feed rate were investigated. The surface laser structure changes in a manner, that there zones are revealed in the form of. This carried out investigations make it possible to develop, interesting technology, which could be very attractive for different branches of industry.

  18. Influence of surface topography on elastically backscattered electrons

    International Nuclear Information System (INIS)

    Ding, X; Da, B; Gong, J B; Ding, Z J; Mao, S F

    2014-01-01

    A Monte Carlo simulation, taking into account of the detailed surface roughness of a realistic solid sample, has been performed to study the surface topography influence on elastic peak intensity. To describe quantitatively the surface topography effect, here we introduce surface roughness parameter (SRP) according to the ratio of elastic peak intensities between a rough surface and an ideal planar surface. Simulation results for Al sample have shown that SRP varies with surface roughness particularly at large incidence/emission angles

  19. Electronic properties of hydrogenated quasi-free-standing graphene

    Energy Technology Data Exchange (ETDEWEB)

    Haberer, D.; Knupfer, M.; Buechner, B. [IFW Dresden (Germany); Petaccia, L. [Elettra Synchrotron Light Laboratory, Sincrotrone Trieste SCpA, Trieste (Italy); Wang, Y.; Quian, H.; Irle, S. [Department of Chemistry, Nagoya University (Japan); Farjam, M. [Institute for Research in Fundamental Sciences (IPM), Tehran (Iran, Islamic Republic of); Jafari, S.A. [Institute for Research in Fundamental Sciences (IPM), Tehran (Iran, Islamic Republic of); Department of Physics, Sharif University of Technology, Tehran (Iran, Islamic Republic of); Sachdev, H. [Anorganische Chemie 8.11, Universitaet des Saarlandes, Saarbruecken (Germany); Max-Planck-Institut fuer Polymerforschung, Mainz (Germany); Federov, A.V.; Usachov, D.; Adamchuk, V.K. [St. Petersburg State University, St. Petersburg (Russian Federation); Vyalikh, D.V.; Vilkov, O. [St. Petersburg State University, St. Petersburg (Russian Federation); Institut fuer Festkoerperphysik, TU Dresden (Germany); Liu, X. [Faculty of Physics, University of Vienna (Austria); Grueneis, A. [IFW Dresden (Germany); Faculty of Physics, University of Vienna (Austria)

    2011-11-15

    Tailoring the electronic properties of graphene is of fundamental interest regarding its application in electronic devices. One of the key strategies is chemical functionalization which modifies the {pi}-electron system and thus can induce band gaps. However, in order to control the degree of functionalization it is crucial to know the exact amount of the chemisorbed species. We show with angle-resolved photoemission spectroscopy (ARPES) the formation of a band gap in graphene and estimate the hydrogen coverage from the scattering rate. Using X-ray photoemission spectroscopy (XPS) we identify the chemical environments in hydrogenated graphene and determine the total hydrogen to carbon (H/C)-ratio directly from the spectra. We then compare ARPES and XPS as tools for determining the H/C-ratio and discuss the results from molecular dynamics (MD) simulations. Angle-resolved photoemission spectra of (left panel) pristine graphene intercalated with Au and (right panel) hydrogenated graphene on Au with an estimated H-coverage of 5.8%. Besides the formation of a band gap, a broadening is observable which can be used to determine the H amount. Both spectra show the {pi}-band at the K-point. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Compton profile study and electronic properties of tantalum diboride

    International Nuclear Information System (INIS)

    Raykar, Veera; Bhamu, K.C.; Ahuja, B.L.

    2013-01-01

    We have reported the first-ever experimental Compton profile (CP) of TaB 2 using 20 Ci 137 Cs Compton spectrometer. To compare the experimental data, we have also computed the theoretical CPs using density functional theory (DFT) and hybridization of DFT and Hartree–Fock (HF) within linear combination of the atomic orbitals (LCAO) method. In addition, we have reported energy bands and density of states of TaB 2 using LCAO and full potential-linearized augmented plane wave (FP-LAPW) methods. A real space analysis of CP of TaB 2 confirms its metallic character which is in tune with the cross-overs of Fermi level by energy bands and Fermi surface topology. A comparison of equal-valence-electron-density (EVED) experimental profiles of isoelectronic TaB 2 and NbB 2 show more covalent (or less ionic) character of TaB 2 than that of NbB 2 which is in agreement with available ionicity data. - Highlights: ► Reported first-ever experimental Compton profile (CP) of TaB 2 . ► Interpreted experimental CP using theoretical CP within density functional theory. ► Analyzed equal-valence-electron-density experimental CPs of TaB 2 and NbB 2 . ► Established metallic character by taking Fourier transform of experimental CP. ► Reported energy bands, DOS and Fermi surface of TaB 2 using LCAO and FP-LAPW