WorldWideScience

Sample records for surface electronic structures

  1. Diamond surface: atomic and electronic structure

    International Nuclear Information System (INIS)

    Pate, B.B.

    1984-01-01

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

  2. 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

  3. 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.

  4. 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...

  5. 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)

  6. Electronic structure of incident carbon ions on a graphite surface

    International Nuclear Information System (INIS)

    Kiuchi, Masato; Takeuchi, Takae; Yamamoto, Masao.

    1997-01-01

    The electronic structure of an incident carbon ion on a graphite surface is discussed on the basis of ab initio molecular orbital calculations. A carbon cation forms a covalent bond with the graphite, and a carbon nonion is attracted to the graphite surface through van der Waals interaction. A carbon anion has no stable state on a graphite surface. The charge effects of incident ions become clear upon detailed examination of the electronic structure. (author)

  7. 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.)

  8. Surface electron structure of short-period semiconductor superlattice

    International Nuclear Information System (INIS)

    Bartos, I.; Czech Academy Science, Prague,; Strasser, T.; Schattke, W.

    2004-01-01

    Full text: Semiconductor superlattices represent man-made crystals with unique physical properties. By means of the directed layer-by-layer molecular epitaxy growth their electric properties can be tailored (band structure engineering). Longer translational periodicity in the growth direction is responsible for opening of new electron energy gaps (minigaps) with surface states and resonances localized at superlattice surfaces. Similarly as for the electron structure of the bulk, a procedure enabling to modify the surface electron structure of superlattices is desirable. Short-period superlattice (GaAs) 2 (AlAs) 2 with unreconstructed (100) surface is investigated in detail. Theoretical description in terms of full eigenfunctions of individual components has to be used. The changes of electron surface state energies governed by the termination of a periodic crystalline potential, predicted on simple models, are confirmed for this system. Large surface state shifts are found in the lowest minigap of the superlattice when this is terminated in four different topmost layer configurations. The changes should be observable in angle resolved photoelectron spectroscopy as demonstrated in calculations based on the one step model of photoemission. Surface state in the center of the two dimensional Brillouin zone moves from the bottom of the minigap (for the superlattice terminated by two bilayers of GaAs) to its top (for the superlattice terminated by two bilayers of AlAs) where it becomes a resonance. No surface state/resonance is found for a termination with one bilayer of AlAs. The surface state bands behave similarly in the corresponding gaps of the k-resolved section of the electron band structure. The molecular beam epitaxy, which enables to terminate the superlattice growth with atomic layer precision, provides a way of tuning the superlattice surface electron structure by purely geometrical means. The work was supported by the Grant Agency of the Academy of Sciences

  9. Solving complex and disordered surface structures with electron diffraction

    International Nuclear Information System (INIS)

    Van Hove, M.A.

    1987-10-01

    The past of surface structure determination with low-energy electron diffraction (LEED) will be briefly reviewed, setting the stage for a discussion of recent and future developments. The aim of these developments is to solve complex and disordered surface structures. Some efficient solutions to the theoretical and experimental problems will be presented. Since the theoretical problems dominate, the emphasis will be on theoretical approaches to the calculation of the multiple scattering of electrons through complex and disordered surfaces. 49 refs., 13 figs., 1 tab

  10. 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 ...

  11. Surface morphology and electronic structure of Ni/Ag(100)

    International Nuclear Information System (INIS)

    Hite, D. A.; Kizilkaya, O.; Sprunger, P. T.; Howard, M. M.; Ventrice, C. A. Jr.; Geisler, H.; Zehner, D. M.

    2000-01-01

    The growth morphology and electronic structure of Ni on Ag(100) has been studied with scanning tunneling microscopy (STM) and synchrotron based angle resolved photoemission spectroscopy. At deposition temperatures at or below 300 K, STM reveals Ni cluster growth on the surface along with some subsurface growth. Upon annealing to 420 K, virtually all Ni segregates into the subsurface region forming embedded nanoclusters. The electronic structure of Ni d bands in the unannealed surface shows dispersion only perpendicular to the surface whereas the annealed surface has Ni d bands that exhibit a three-dimensional-like structure. This is a result of the increased Ni d-Ag sp hybridization bonding and increased coordination of the embedded Ni nanoclusters. (c) 2000 American Vacuum Society

  12. 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

  13. 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.

  14. 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).

  15. Electronic structures near surfaces of perovskite type oxides

    International Nuclear Information System (INIS)

    Hara, Toru

    2005-01-01

    This work is intended to draw attention to the origin of the electronic structures near surfaces of perovskite type oxides. Deep states were observed by ultraviolet photoelectron spectroscopic measurements. The film thickness dependent electronic structures near surfaces of (Ba 0.5 Sr 0.5 )TiO 3 thin films were observed. As for the 117-308 nm thick (Ba 0.5 Sr 0.5 )TiO 3 films, deep states were lying at 0.20, 0.55, and 0.85 eV below the quasi-fermi level, respectively. However, as for the 40 nm thick (Ba 0.5 Sr 0.5 )TiO 3 film, the states were overlapped. The A-site doping affected electronic structures near surfaces of SrTiO 3 single crystals. No evolution of deep states in non-doped SrTiO 3 single crystal was observed. However, the evolution of deep states in La-doped SrTiO 3 single crystal was observed

  16. 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

  17. 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.

  18. 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.

  19. Surface and interface electronic structure: Three year activity report

    International Nuclear Information System (INIS)

    Kevan, S.D.

    1992-01-01

    The 3-year activity report covers surface structure and phonon anomalies (surface reconstruction on W(001) and Mo(001), adsorbate lateral ordering, surface Fermi contours and phonon anomalies on Pt(111) and Pd(001)), adsorbate vibrational damping, charge transfer in momentum space: W(011)-K, surface states and resonances (relativistic effects ampersand computations, surface resonances)

  20. Electron backscatter diffraction characterization of laser-induced periodic surface structures on nickel surface

    Energy Technology Data Exchange (ETDEWEB)

    Sedao, Xxx, E-mail: sedao.xxx@gmail.com [Laboratoire Hubert Curien, Université Jean Monnet, 42000 St-Etienne (France); Maurice, Claire [Laboratoire Georges Friedel, Ecole Nationale Supérieure des Mines, 42023 St-Etienne (France); Garrelie, Florence; Colombier, Jean-Philippe; Reynaud, Stéphanie [Laboratoire Hubert Curien, Université Jean Monnet, 42000 St-Etienne (France); Quey, Romain; Blanc, Gilles [Laboratoire Georges Friedel, Ecole Nationale Supérieure des Mines, 42023 St-Etienne (France); Pigeon, Florent [Laboratoire Hubert Curien, Université Jean Monnet, 42000 St-Etienne (France)

    2014-05-01

    Graphical abstract: -- Highlight: •Lattice rotation and its distribution in laser-induced periodic surface structures (LIPSS) and the subsurface region on a nickel substrate are revealed using electron backscatter diffraction (EBSD). -- Abstract: We report on the structural investigation of laser-induced periodic surface structures (LIPSS) generated in polycrystalline nickel target after multi-shot irradiation by femtosecond laser pulses. Electron backscatter diffraction (EBSD) is used to reveal lattice rotation caused by dislocation storage during LIPSS formation. Localized crystallographic damages in the LIPSS are detected from both surface and cross-sectional EBSD studies. A surface region (up to 200 nm) with 1–3° grain disorientation is observed in localized areas from the cross-section of the LIPSS. The distribution of the local disorientation is inhomogeneous across the LIPSS and the subsurface region.

  1. Surface and interface electronic structure: Third year progress report, December 1, 1988--November 30, 1989

    International Nuclear Information System (INIS)

    Kevan, S.D.

    1989-01-01

    This paper discusses the following topics: linewidths of surface states and resonances; surface bonds and fermi surface of Pd(001); state-resonance transition of Ta(011); and electronic structure of W(010)-2H. 5 figs

  2. Fractal structure formation on the surfaces of solids subjected to high intensity electron and ion treatment

    International Nuclear Information System (INIS)

    Altajskij, M.V.; Ivanov, V.V.; Korenev, S.A.; Orelovich, O.L.; Puzynin, I.V.; Chernik, V.V.

    1997-01-01

    We discuss the results of scanning electron microscopy of surfaces of the solids subjected to high intensity electron and ion beam treatment. The appearance of fractal structures on the modified surfaces is shown. The fractal dimensions of these structures were estimated by box-counting algorithm

  3. Electronic structure of the chromium dioxide (001) surface

    NARCIS (Netherlands)

    Leuken, H. van; Groot, R.A. de

    1995-01-01

    Local-density calculations on the CrO2 (001) surface are reported. The half-metallic character of the bulk is found to be maintained at the surface. Surface states of oxygen p character at the top of the valence band for the semiconducting spin direction are discussed.

  4. Surface electronic and structural properties of nanostructured titanium oxide grown by pulsed laser deposition

    NARCIS (Netherlands)

    Fusi, M.; Maccallini, E.; Caruso, T.; Casari, C. S.; Bassi, A. Li; Bottani, C. E.; Rudolf, P.; Prince, K. C.; Agostino, R. G.

    Titanium oxide nanostructured thin films synthesized by pulsed laser deposition (PLD) were here characterized with a multi-technique approach to investigate the relation between surface electronic, structural and morphological properties. Depending on the growth parameters, these films present

  5. Surface and interface electronic structure: Sixth year activity report

    International Nuclear Information System (INIS)

    Kevan, S.D.

    1992-01-01

    Several productive runs were made on beamline U4A at NSLS. An upgrade of angle-resolved photoemission spectrometer was largely completed on the beamline. Progress was made on studies of surface states and reconstruction on Mo(001) and W(001), and of surface states and resonances on Pt(111)

  6. Self-consistent electronic structure of the contracted tungsten (001) surface

    International Nuclear Information System (INIS)

    Posternak, M.; Krakauer, H.; Freeman, A.J.

    1982-01-01

    Self-consistent linearized-augmented-plane-wave energy-band studies using the warped muffin-tin approximation for a seven-layer W(001) single slab with the surface-layer separation contracted by 6% of the bulk interlayer spacing are reported. Surface electronic structure, local densities of states, generalized susceptibility for the surface, work function, and core-level shifts are found to have insignificant differences with corresponding results for the unrelaxed surface. Several differences in surface states between theory and recent angle-resolved photoemission experiments are discussed in the light of new proposed models of the actual unreconstructed surface structure at high temperatures

  7. Study of the local structure of binary surfaces by electron diffraction (XPS, LEED)

    OpenAIRE

    Gereová, Katarína

    2006-01-01

    Study of local structure of binary surface with usage of ultra-thin film of cerium deposited on a Pd (111) single-crystal surface is presented. X-ray photoelectron spectroscopy and diffraction (XPS, XPD), angle resolved UV photoemission spectroscopy (ARUPS) and low energy electron diffraction (LEED) was used for our investigations. LEED and X-ray excited photoemission intensities results represent a surface-geometrical structure. As well, mapping of ultra-violet photoelectron intensities as a...

  8. 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.

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

    KAUST Repository

    Noh, Jung Hyun; Osman, Osman I; Aziz, Saadullah G.; Winget, Paul; Bredas, Jean-Luc

    2015-01-01

    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.

  10. 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.

  11. Electronic structure studies of a clock-reconstructed Al/Pd(1 0 0) surface alloy

    Science.gov (United States)

    Kirsch, Janet E.; Tainter, Craig J.

    We have employed solid-state Fenske-Hall band structure calculations to examine the electronic structure of Al/Pd(1 0 0), a surface alloy that undergoes a reconstruction, or rearrangement, of the atoms in the top few surface layers. Surface alloys are materials that consist primarily of a single elemental metal, but which have a bimetallic surface composition that is only a few atomic layers in thickness. The results of this study indicate that reconstruction into a clock configuration simultaneously optimizes the intralayer bonding within the surface plane and the bonding between the first and second atomic layers. These results also allow us to examine the fundamental relationship between the electronic and physical structures of this reconstructed surface alloy.

  12. The role of (sub)-surface oxygen on the surface electronic structure of hydrogen terminated (100) CVD diamond

    NARCIS (Netherlands)

    Deferme, W.; Tanasa, G.; Amir, J.; Haenen, K.; Nesladek, M.; Flipse, C.F.J.

    2006-01-01

    In this work, scanning tunnelling microscopy (STM) and scanning tunnelling spectroscopy (STS) were applied to investigate the surface morphol. and the surface electronic structure of plasma-treated (100)-oriented CVD diamond films. These films were hydrogenated using a conventional MWPE-CVD

  13. First principle study of structural, electronic and fermi surface properties of aluminum praseodymium

    Science.gov (United States)

    Shugani, Mani; Aynyas, Mahendra; Sanyal, S. P.

    2018-05-01

    We present a structural, Electronic and Fermi surface properties of Aluminum Praseodymium (AlPr) using First-principles density functional calculation by using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The ground state properties along with electronic and Fermi surface properties are studied. It is found that AlPr is metallic and the bonding between Al and Pr is covalent.

  14. Electron acceleration by surface plasma waves in double metal surface structure

    Science.gov (United States)

    Liu, C. S.; Kumar, Gagan; Singh, D. B.; Tripathi, V. K.

    2007-12-01

    Two parallel metal sheets, separated by a vacuum region, support a surface plasma wave whose amplitude is maximum on the two parallel interfaces and minimum in the middle. This mode can be excited by a laser using a glass prism. An electron beam launched into the middle region experiences a longitudinal ponderomotive force due to the surface plasma wave and gets accelerated to velocities of the order of phase velocity of the surface wave. The scheme is viable to achieve beams of tens of keV energy. In the case of a surface plasma wave excited on a single metal-vacuum interface, the field gradient normal to the interface pushes the electrons away from the high field region, limiting the acceleration process. The acceleration energy thus achieved is in agreement with the experimental observations.

  15. Surface structure determinations of crystalline ionic thin films grown on transition metal single crystal surfaces by low energy electron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Roberts, Joel Glenn [Univ. of California, Berkeley, CA (United States)

    2000-05-01

    The surface structures of NaCl(100), LiF(100) and alpha-MgCl2(0001) adsorbed on various metal single crystals have been determined by low energy electron diffraction (LEED). Thin films of these salts were grown on metal substrates by exposing the heated metal surface to a molecular flux of salt emitted from a Knudsen cell. This method of investigating thin films of insulators (ionic salts) on a conducting substrate (metal) circumvents surface charging problems that plagued bulk studies, thereby allowing the use of electron-based techniques to characterize the surface.

  16. Defect and structural imperfection effects on the electronic properties of BiTeI surfaces

    International Nuclear Information System (INIS)

    Fiedler, Sebastian; Seibel, Christoph; Lutz, Peter; Bentmann, Hendrik; Reinert, Friedrich; El-Kareh, Lydia; Bode, Matthias; Eremeev, Sergey V; Tereshchenko, Oleg E; Kokh, Konstantin A; Chulkov, Evgueni V; Kuznetsova, Tatyana V; Grebennikov, Vladimir I

    2014-01-01

    The surface electronic structure of the narrow-gap seminconductor BiTeI exhibits a large Rashba-splitting which strongly depends on the surface termination. Here we report on a detailed investigation of the surface morphology and electronic properties of cleaved BiTeI single crystals by scanning tunneling microscopy, photoelectron spectroscopy (ARPES, XPS), electron diffraction (SPA-LEED) and density functional theory calculations. Our measurements confirm a previously reported coexistence of Te- and I-terminated surface areas originating from bulk stacking faults and find a characteristic length scale of ∼100 nm for these areas. We show that the two terminations exhibit distinct types of atomic defects in the surface and subsurface layers. For electronic states resided on the I terminations we observe an energy shift depending on the time after cleavage. This aging effect is successfully mimicked by depositon of Cs adatoms found to accumulate on top of the I terminations. As shown theoretically on a microscopic scale, this preferential adsorbing behaviour results from considerably different energetics and surface diffusion lengths at the two terminations. Our investigations provide insight into the importance of structural imperfections as well as intrinsic and extrinsic defects on the electronic properties of BiTeI surfaces and their temporal stability. (paper)

  17. 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.)

  18. 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.

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

    Science.gov (United States)

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

    2014-05-01

    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.

  20. 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.

  1. Surface buckling of black phosphorus: Determination, origin, and influence on electronic structure

    Science.gov (United States)

    Dai, Zhongwei; Jin, Wencan; Yu, Jie-Xiang; Grady, Maxwell; Sadowski, Jerzy T.; Kim, Young Duck; Hone, James; Dadap, Jerry I.; Zang, Jiadong; Osgood, Richard M.; Pohl, Karsten

    2017-12-01

    The surface structure of black phosphorus materials is determined using surface-sensitive dynamical microspot low energy electron diffraction (μ LEED ) analysis using a high spatial resolution low energy electron microscopy (LEEM) system. Samples of (i) crystalline cleaved black phosphorus (BP) at 300 K and (ii) exfoliated few-layer phosphorene (FLP) of about 10 nm thickness which were annealed at 573 K in vacuum were studied. In both samples, a significant surface buckling of 0.22 Å and 0.30 Å, respectively, is measured, which is one order of magnitude larger than previously reported. As direct evidence for large buckling, we observe a set of (for the flat surface forbidden) diffraction spots. Using first-principles calculations, we find that the presence of surface vacancies is responsible for the surface buckling in both BP and FLP, and is related to the intrinsic hole doping of phosphoresce materials previously reported.

  2. Low-energy electron diffraction experiment, theory and surface structure determination

    CERN Document Server

    Hove, Michel A; Chan, Chi-Ming

    1986-01-01

    Surface crystallography plays the same fundamental role in surface science which bulk crystallography has played so successfully in solid-state physics and chemistry. The atomic-scale structure is one of the most important aspects in the understanding of the behavior of surfaces in such widely diverse fields as heterogeneous catalysis, microelectronics, adhesion, lubrication, cor­ rosion, coatings, and solid-solid and solid-liquid interfaces. Low-Energy Electron Diffraction or LEED has become the prime tech­ nique used to determine atomic locations at surfaces. On one hand, LEED has yielded the most numerous and complete structural results to date (almost 200 structures), while on the other, LEED has been regarded as the "technique to beat" by a variety of other surface crystallographic methods, such as photoemission, SEXAFS, ion scattering and atomic diffraction. Although these other approaches have had impressive successes, LEED has remained the most productive technique and has shown the most versatility...

  3. InN/GaN quantum dot superlattices: Charge-carrier states and surface electronic structure

    Science.gov (United States)

    Kanouni, F.; Brezini, A.; Djenane, M.; Zou, Q.

    2018-03-01

    We have theoretically investigated the electron energy spectra and surface states energy in the three dimensionally ordered quantum dot superlattices (QDSLs) made of InN and GaN semiconductors. The QDSL is assumed in this model to be a matrix of GaN containing cubic dots of InN of the same size and uniformly distributed. For the miniband’s structure calculation, the resolution of the effective mass Schrödinger equation is done by decoupling it in the three directions within the framework of Kronig-Penney model. We found that the electrons minibands in infinite ODSLs are clearly different from those in the conventional quantum-well superlattices. The electrons localization and charge-carrier states are very dependent on the quasicrystallographic directions, the size and the shape of the dots which play a role of the artificial atoms in such QD supracrystal. The energy spectrum of the electron states localized at the surface of InN/GaN QDSL is represented by Kronig-Penney like-model, calculated via direct matching procedure. The calculation results show that the substrate breaks symmetrical shape of QDSL on which some localized electronic surface states can be produced in minigap regions. Furthermore, we have noticed that the surface states degeneracy is achieved in like very thin bands located in the minigaps, identified by different quantum numbers nx, ny, nz. Moreover, the surface energy bands split due to the reduction of the symmetry of the QDSL in z-direction.

  4. Electronic structure of surface-supported bis(phthalocyaninato) terbium(III) single molecular magnets.

    Science.gov (United States)

    Vitali, Lucia; Fabris, Stefano; Conte, Adriano Mosca; Brink, Susan; Ruben, Mario; Baroni, Stefano; Kern, Klaus

    2008-10-01

    The electronic structure of isolated bis(phthalocyaninato) terbium(III) molecules, a novel single-molecular-magnet (SMM), supported on the Cu(111) surface has been characterized by density functional theory and scanning tunneling spectroscopy. These studies reveal that the interaction with the metal surface preserves both the molecular structure and the large spin magnetic moment of the metal center. The 4f electron states are not perturbed by the adsorption while a strong molecular/metal interaction can induce the suppression of the minor spin contribution delocalized over the molecular ligands. The calculations show that the inherent spin magnetic moment of the molecule is only weakly affected by the interaction with the surface and suggest that the SMM character might be preserved.

  5. Band-structure-based collisional model for electronic excitations in ion-surface collisions

    International Nuclear Information System (INIS)

    Faraggi, M.N.; Gravielle, M.S.; Alducin, M.; Silkin, V.M.; Juaristi, J.I.

    2005-01-01

    Energy loss per unit path in grazing collisions with metal surfaces is studied by using the collisional and dielectric formalisms. Within both theories we make use of the band-structure-based (BSB) model to represent the surface interaction. The BSB approach is based on a model potential and provides a precise description of the one-electron states and the surface-induced potential. The method is applied to evaluate the energy lost by 100 keV protons impinging on aluminum surfaces at glancing angles. We found that when the realistic BSB description of the surface is used, the energy loss obtained from the collisional formalism agrees with the dielectric one, which includes not only binary but also plasmon excitations. The distance-dependent stopping power derived from the BSB model is in good agreement with available experimental data. We have also investigated the influence of the surface band structure in collisions with the Al(100) surface. Surface-state contributions to the energy loss and electron emission probability are analyzed

  6. Structure and electronic properties of graphene on ferroelectric LiNbO{sub 3} surface

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Jun, E-mail: dingjun@haue.edu.cn [College of Science, Henan University of Engineering, Zhengzhou 451191 (China); Wen, LiWei; Li, HaiDong [College of Science, Henan University of Engineering, Zhengzhou 451191 (China); Zhang, Ying, E-mail: yingzhang@bnu.edu.cn [Department of Physics, Beijing Normal University, Beijing 100875 (China)

    2017-05-25

    Highlights: • Interface structure of graphene on O terminated LiNbO{sub 3} surface. • Asymmetry gap around Dirac point. • Berry phase calculations confirm a valley Hall effect. - Abstract: We investigate the structural and electronic properties of graphene on the O terminated LiNbO{sub 3}(001) surface by density functional theory simulations. We observe that the first graphene layer is covalent bonded with the surface O atoms and buckles a lot. While considering second layer graphene upon the first layer, it almost recovers the planar structure and the interface interaction breaks the AB sublattice symmetry which leads to a valley Hall effect. Our results reveal the interface structure of graphene-ferroelectric heterostructure and provide the way for valleytronic applications with graphene.

  7. Effect of strain on geometric and electronic structures of graphene on a Ru(0001) surface

    Institute of Scientific and Technical Information of China (English)

    Sun Jia-Tao; Du Shi-Xuan; Xiao Wen-De; Hu Hao; Zhang Yu-Yang; Li Guo; Gao Hong-Jun

    2009-01-01

    The atomic and electronic structures of a graphene monolayer on a Ru(0001) surface under compressive strain are investigated by using first-principles calculations. Three models of graphene monolayers with different carbon periodicities due to the lattice mismatch are proposed in the presence and the. absence of the Ru(0001) substrate separately. Considering the strain induced by the lattice mismatch, we optimize the atomic structures and investigate the electronic properties of the graphene. Our calculation results show that the graphene layers turn into periodic corrugations and there exist strong chemical bonds in the interface between the graphene N x N superlattice and the substrate. The strain does not induce significant changes in electronic structure. Furthermore, the results calculated in the local density approximation (LDA) are compared with those obtained in the generalized gradient approximation (GGA), showing that the LDA results are more reasonable than the GGA results when only two substrate layers are used in calculation.

  8. 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

  9. Investigation of the near-surface electronic structure of Cr(001)

    International Nuclear Information System (INIS)

    Klebanoff, L.E.; Robey, S.W.; Liu, G.; Shirley, D.A.

    1985-01-01

    An angle-resolved photoelectron spectroscopy (ARPES) study of Cr(001) near-surface electronic structure is presented. Measurements are reported for energy-band dispersions along the [010] direction parallel to the crystal surface. The periodicity of these band dispersions indicates that the valence electrons experience and self-consistently establish antiferromagnetism in the near-surface layers of Cr(001). We also present highly-surface-sensitive ARPES measurements of the energy-band dispersions along the [001] direction normal to the surface. The results suggest that the surface magnetic moments, which couple ferromagnetically to each other within the surface layer, couple antiferromagnetically to the moments of the atoms in the second layer. Temperature-dependent studies are presented that reveal the persistence of near-surface antiferromagnetic order for temperatures up to 2.5 times the bulk Neel temperature. The temperature dependence of this antiferromagnetic order suggests that its thermal stability derives in part from the stability of the Cr(001) ferromagnetic surface phase

  10. Correlation between morphology, electron band structure, and resistivity of Pb atomic chains on the Si(5 5 3)-Au surface

    International Nuclear Information System (INIS)

    Jałochowski, M; Kwapiński, T; Łukasik, P; Nita, P; Kopciuszyński, M

    2016-01-01

    Structural and electron transport properties of multiple Pb atomic chains fabricated on the Si(5 5 3)-Au surface are investigated using scanning tunneling spectroscopy, reflection high electron energy diffraction, angular resolved photoemission electron spectroscopy and in situ electrical resistance. The study shows that Pb atomic chains growth modulates the electron band structure of pristine Si(5 5 3)-Au surface and hence changes its sheet resistivity. Strong correlation between chains morphology, electron band structure and electron transport properties is found. To explain experimental findings a theoretical tight-binding model of multiple atomic chains interacting on effective substrate is proposed. (paper)

  11. 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.

  12. 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.

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

    International Nuclear Information System (INIS)

    Eassa, N.; Murape, D.M.; Betz, R.; Neethling, J.H.; Venter, A.; Botha, J.R.

    2012-01-01

    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 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 {1 1 1} 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.

  14. 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

    equations. Transport behavior is described in terms of charge carriers and the mean-free time between carrier collisions. It is concluded that the mean-free time is much longer in the periodic direction than in the aperiodic direction. This difference produces the observed anisotropy in thermal transport. The third study presented a detailed analysis of the reversible, sputter-induced phase transformation which occurs on the 5-fold surface of an icosahedral Al-Cu-Fe quasicrystal. Reflection high-energy electron diffraction (RHEED), x-ray photoemission spectroscopy (XPS), and ultra-violet photoemission spectroscopy (UPS) data were collected as a function of annealing temperature and were used to probe surface structure, surface composition, and electronic structure, respectively. The composition and structure of the sputtered surface are consistent with a transformation to the β-Al-Cu-Fe cubic structure, and shows a sharp metallic cut-off in the spectral intensity of the electronic structure at the Fermi edge. Upon annealing the surface reverts to a quasicrystalline composition and structure. This transformation has been correlated with a reduction in the spectral intensity of the electronic structure at the Fermi level. This data clearly demonstrates that the observed reduction is intrinsic to a quasicrystalline surface. It is concluded that this is due to the opening of a pseudo-gap in the electronic density of states as the surface reverts from β-Al-Cu-Fe to quasicrystalline.

  15. Electron beam irradiation impact on surface structure and wettability of ethylene-vinyl alcohol copolymer

    Science.gov (United States)

    El-Saftawy, A. A.; Ragheb, M. S.; Zakhary, S. G.

    2018-06-01

    In the present study, electron beam (EB) is utilized to tailor the surface structure and wetting behavior of ethylene-vinyl alcohol (EVOH) copolymer. The structural deformation is examined by x-ray diffractometer (XRD). The recorded patterns reveal the formation of disordered systems on the irradiated surface. Also, the surface crystallinity degree, crystallite size, and micro-strain are studied. The microstructure induced modifications of the irradiated samples are investigated by 1-dimensional proton nuclear magnetic resonance 1H NMR spectroscopic analysis. The recorded spectra showed that the hydroxyl group (O-H) absorption intensity, enhanced compared to that of methylene (-CH2) and methine (>C-H) groups. Likewise, the changes of the polymer surface chemistry are studied by Fourier transform infrared spectroscopy (FTIR) and showed that the surface polarity improved after irradiation. The contact angle method is used to prove the surface wettability improvements after irradiation. Additionally, the fucoidan-coated samples exhibit great enhancements in surface wettability and have a reduced recovery effect compared to the uncoated samples. The surface free energy and bonding adhesion are studied as well. The fucoidan-coated samples are found to have a larger adhesion strength than that of the EVOH samples (pristine and irradiated). Finally, surface morphology and roughness are traced by atomic force microscopy (AFM). The improvements in surface wettability and adhesion are attributed to the modified surface roughness and the increased surface polarity. To sum up, combining EB irradiation and fucoidan enhance the surface wettability of EVOH in a controlled way keeping the bulk properties unaffected.

  16. Electronic structure and transport on the surface of topological insulator attached to an electromagnetic superlattice

    International Nuclear Information System (INIS)

    Wang Haiyan; Chen Xiongwen; Zhou Xiaoying; Zhang Lebo; Zhou Guanghui

    2012-01-01

    We study the electronic structure and transport for Dirac electron on the surface of a three-dimensional (3D) topological insulator attached to an electromagnetic superlattice. It is found that, by means of the transfer-matrix method, the number of electronic tunneling channels for magnetic barriers in antiparallel alignment is larger than that in parallel alignment, which stems to the energy band structures. Interestingly, a remarkable semiconducting transport behavior appears in this system with a strong magnetic barrier due to low energy band nearly paralleling to the Fermi level. Consequently, there is only small incident angle transport in the higher energy region when the system is modulated mainly by the higher electric barriers. We further find that the spatial distribution of the spin polarization oscillates periodically in the incoming region, but it is almost in-plane with a fixed direction in the transmitting region. The results may provide a further understanding of the nature of 3D TI surface states, and may be useful in the design of topological insulator-based electronic devices such as collimating electron beam.

  17. 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

  18. 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

  19. Surface chemistry and electronic structure of nonpolar and polar GaN films

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, Monu; Krishna, T.C. Shibin; Aggarwal, Neha; Gupta, Govind, E-mail: govind@nplindia.org

    2015-08-01

    Highlights: • Surface chemistry and electronic structure of polar and nonpolar GaN is reported. • Influence of polarization on electron affinity of p & np GaN films is investigated. • Correlation between surface morphology and polarity has been deduced. - Abstract: Photoemission and microscopic analysis of nonpolar (a-GaN/r-Sapphire) and polar (c-GaN/c-Sapphire) epitaxial gallium nitride (GaN) films grown via RF-Molecular Beam Epitaxy is reported. The effect of polarization on surface properties like surface states, electronic structure, chemical bonding and morphology has been investigated and correlated. It was observed that polarization lead to shifts in core level (CL) as well as valence band (VB) spectra. Angle dependent X-ray Photoelectron Spectroscopic analysis revealed higher surface oxide in polar GaN film compared to nonpolar GaN film. On varying the take off angle (TOA) from 0° to 60°, the Ga−O/Ga−N ratio varied from 0.11–0.23 for nonpolar and 0.17–0.36 for polar GaN film. The nonpolar film exhibited N-face polarity while Ga-face polarity was perceived in polar GaN film due to the inherent polarization effect. Polarization charge compensated surface states were observed on the polar GaN film and resulted in downward band bending. Ultraviolet photoelectron spectroscopic measurements revealed electron affinity and ionization energy of 3.4 ± 0.1 eV and 6.8 ± 0.1 eV for nonpolar GaN film and 3.8 ± 0.1 eV and 7.2 ± 0.1 eV for polar GaN film respectively. Field Emission Scanning Electron Microscopy measurements divulged smooth morphology with pits on polar GaN film. The nonpolar film on the other hand showed pyramidal structures having facets all over the surface.

  20. Electronic structure and dynamics of metal and metal-covered surfaces

    International Nuclear Information System (INIS)

    Yang, Shu.

    1992-01-01

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

  1. Surface Electronic Structure of Hybrid Organo Lead Bromide Perovskite Single Crystals

    KAUST Repository

    Komesu, Takashi

    2016-08-24

    The electronic structure and band dispersion of methylammonium lead bromide, CH3NH3PbBr3, has been investigated through a combination of angle-resolved photoemission spectroscopy (ARPES) and inverse photoemission spectroscopy (IPES), as well as theoretical modeling based on density functional theory. The experimental band structures are consistent with the density functional calculations. The results demonstrate the presence of a dispersive valence band in MAPbBr3 that peaks at the M point of the surface Brillouin zone. The results also indicate that the surface termination of the CH3NH3PbBr3 is the methylammonium bromide (CH3NH3Br) layer. We find our results support models that predict a heavier hole effective mass in the region of -0.23 to -0.26 me, along the Γ (surface Brillouin center) to M point of the surface Brillouin zone. The surface appears to be n-type as a result of an excess of lead in the surface region. © 2016 American Chemical Society.

  2. Unravelling surface and interfacial structures of a metal-organic framework by transmission electron microscopy.

    Science.gov (United States)

    Zhu, Yihan; Ciston, Jim; Zheng, Bin; Miao, Xiaohe; Czarnik, Cory; Pan, Yichang; Sougrat, Rachid; Lai, Zhiping; Hsiung, Chia-En; Yao, Kexin; Pinnau, Ingo; Pan, Ming; Han, Yu

    2017-05-01

    Metal-organic frameworks (MOFs) are crystalline porous materials with designable topology, porosity and functionality, having promising applications in gas storage and separation, ion conduction and catalysis. It is challenging to observe MOFs with transmission electron microscopy (TEM) due to the extreme instability of MOFs upon electron beam irradiation. Here, we use a direct-detection electron-counting camera to acquire TEM images of the MOF ZIF-8 with an ultralow dose of 4.1 electrons per square ångström to retain the structural integrity. The obtained image involves structural information transferred up to 2.1 Å, allowing the resolution of individual atomic columns of Zn and organic linkers in the framework. Furthermore, TEM reveals important local structural features of ZIF-8 crystals that cannot be identified by diffraction techniques, including armchair-type surface terminations and coherent interfaces between assembled crystals. These observations allow us to understand how ZIF-8 crystals self-assemble and the subsequent influence of interfacial cavities on mass transport of guest molecules.

  3. Unravelling surface and interfacial structures of a metal–organic framework by transmission electron microscopy

    KAUST Repository

    Zhu, Yihan

    2017-02-21

    Metal–organic frameworks (MOFs) are crystalline porous materials with designable topology, porosity and functionality, having promising applications in gas storage and separation, ion conduction and catalysis1, 2, 3. It is challenging to observe MOFs with transmission electron microscopy (TEM) due to the extreme instability of MOFs upon electron beam irradiation4, 5, 6, 7. Here, we use a direct-detection electron-counting camera to acquire TEM images of the MOF ZIF-8 with an ultralow dose of 4.1 electrons per square ångström to retain the structural integrity. The obtained image involves structural information transferred up to 2.1 Å, allowing the resolution of individual atomic columns of Zn and organic linkers in the framework. Furthermore, TEM reveals important local structural features of ZIF-8 crystals that cannot be identified by diffraction techniques, including armchair-type surface terminations and coherent interfaces between assembled crystals. These observations allow us to understand how ZIF-8 crystals self-assemble and the subsequent influence of interfacial cavities on mass transport of guest molecules.

  4. Structural dynamics of surfaces by ultrafast electron crystallography: experimental and multiple scattering theory.

    Science.gov (United States)

    Schäfer, Sascha; Liang, Wenxi; Zewail, Ahmed H

    2011-12-07

    Recent studies in ultrafast electron crystallography (UEC) using a reflection diffraction geometry have enabled the investigation of a wide range of phenomena on the femtosecond and picosecond time scales. In all these studies, the analysis of the diffraction patterns and their temporal change after excitation was performed within the kinematical scattering theory. In this contribution, we address the question, to what extent dynamical scattering effects have to be included in order to obtain quantitative information about structural dynamics. We discuss different scattering regimes and provide diffraction maps that describe all essential features of scatterings and observables. The effects are quantified by dynamical scattering simulations and examined by direct comparison to the results of ultrafast electron diffraction experiments on an in situ prepared Ni(100) surface, for which structural dynamics can be well described by a two-temperature model. We also report calculations for graphite surfaces. The theoretical framework provided here allows for further UEC studies of surfaces especially at larger penetration depths and for those of heavy-atom materials. © 2011 American Institute of Physics

  5. Electronic structure and dynamics of ordered clusters with ME or RE ions on oxide surface

    Energy Technology Data Exchange (ETDEWEB)

    Kulagin, N.A., E-mail: nkulagin@bestnet.kharkov.u [Kharkiv National University for Radio Electronics, Avenue Shakespeare 6-48, 61045 Kharkiv (Ukraine)

    2011-03-15

    Selected data of ab initio simulation of the electronic structure and spectral properties of either cluster with ions of iron, rare earth or actinium group elements have been presented here. Appearance of doped Cr{sup +4} ions in oxides, Cu{sup +2} in HTSC, Nd{sup +2} in solids has been discussed. Analysis of experimental data for plasma created ordered structures of crystallites with size of about 10{sup -9} m on surface of separate oxides are given, too. Change in the spectroscopic properties of clusters and nano-structures on surface of strontium titanate crystals discussed shortly using the X-ray line spectroscopy experimental results. - Research highlights: External influence and variation of technology induce changes in valence of nl ions in compounds. Wave function of cluster presented as anti-symmetrical set of ions wave functions. The main equation describes the self-consistent field depending on state of all electrons of cluster. Level scheme of Cr{sup 4+} ions in octo- and tetra-site corresponds to doped oxides spectra after treatment. Plasma treatment effects in appearance of systems of unit crystallites with size of about 10{sup -6}-10{sup -9} m.

  6. Electronic structure and dynamics of ordered clusters with ME or RE ions on oxide surface

    International Nuclear Information System (INIS)

    Kulagin, N.A.

    2011-01-01

    Selected data of ab initio simulation of the electronic structure and spectral properties of either cluster with ions of iron, rare earth or actinium group elements have been presented here. Appearance of doped Cr +4 ions in oxides, Cu +2 in HTSC, Nd +2 in solids has been discussed. Analysis of experimental data for plasma created ordered structures of crystallites with size of about 10 -9 m on surface of separate oxides are given, too. Change in the spectroscopic properties of clusters and nano-structures on surface of strontium titanate crystals discussed shortly using the X-ray line spectroscopy experimental results. - Research highlights: → External influence and variation of technology induce changes in valence of nl ions in compounds. → Wave function of cluster presented as anti-symmetrical set of ions wave functions. → The main equation describes the self-consistent field depending on state of all electrons of cluster. → Level scheme of Cr 4+ ions in octo- and tetra-site corresponds to doped oxides spectra after treatment. → Plasma treatment effects in appearance of systems of unit crystallites with size of about 10 -6 -10 -9 m.

  7. Temperature-dependent surface structure, composition, and electronic properties of the clean SrTiO3(111) crystal face: Low-energy-electron diffraction, Auger-electron spectroscopy, electron energy loss, and ultraviolet-photoelectron spectroscopy studies

    International Nuclear Information System (INIS)

    Lo, W.J.; Somorjai, G.A.

    1978-01-01

    Low-energy-electron diffraction, Auger-electron spectroscopy, electron-energy-loss, and ultraviolet-photoelectron spectroscopies were used to study the structure, composition, and electron energy distribution of a clean single-crystal (111) face of strontium titanate (perovskite). The dependence of the surface chemical composition on the temperature has been observed along with corresponding changes in the surface electronic properties. High-temperature Ar-ion bombardment causes an irreversible change in the surface structure, stoichiometry, and electron energy distribution. In contrast to the TiO 2 surface, there are always significant concentrations of Ti 3+ in an annealed ordered SrTiO 3 (111) surface. This stable active Ti 3+ monolayer on top of a substrate with large surface dipole potential makes SrTiO 3 superior to TiO 2 when used as a photoanode in the photoelectrochemical cell

  8. Surface characterization and surface electronic structure of organic quasi-one-dimensional charge transfer salts

    DEFF Research Database (Denmark)

    Sing, M.; Schwingenschlögl, U.; Claessen, R.

    2003-01-01

    We have thoroughly characterized the surfaces of the organic charge-transfer salts TTF-TCNQ and (TMTSF)(2)PF6 which are generally acknowledged as prototypical examples of one-dimensional conductors. In particular x-ray-induced photoemission spectroscopy turns out to be a valuable nondestructive...

  9. Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals: Ab Initio Calculations

    Directory of Open Access Journals (Sweden)

    Hamsa Naji Nasir

    2012-01-01

    Full Text Available Two methods are used to simulate electronic structure of gallium arsenide nanocrystals. The cluster full geometrical optimization procedure which is suitable for small nanocrystals and large unit cell that simulates specific parts of larger nanocrystals preferably core part as in the present work. Because of symmetry consideration, large unit cells can reach sizes that are beyond the capabilities of first method. The two methods use ab initio Hartree-Fock and density functional theory, respectively. The results show that both energy gap and lattice constant decrease in their value as the nanocrystals grow in size. The inclusion of surface part in the first method makes valence band width wider than in large unit cell method that simulates the core part only. This is attributed to the broken symmetry and surface passivating atoms that split surface degenerate states and adds new levels inside and around the valence band. Bond length and tetrahedral angle result from full geometrical optimization indicate good convergence to the ideal zincblende structure at the centre of hydrogenated nanocrystal. This convergence supports large unit cell methodology. Existence of oxygen atoms at nanocrystal surface melts down density of states and reduces energy gap.

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

    International Nuclear Information System (INIS)

    Bengio, Silvina

    2003-01-01

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

  11. Temperature Dependent Surface Structures and Electronic Properties of Organic-Inorganic Hybrid Perovskite Single Crystals

    Science.gov (United States)

    Jao, M.-H.; Teague, M. L.; Huang, J.-S.; Tseng, W.-S.; Yeh, N.-C.

    Organic-inorganic hybrid perovskites, arising from research of low-cost high performance photovoltaics, have become promising materials not only for solar cells but also for various optoelectronic and spintronic applications. An interesting aspect of the hybrid perovskites is that their material properties, such as the band gap, can be easily tuned by varying the composition, temperature, and the crystalline phases. Additionally, the surface structure is critically important for their optoelectronic applications. It is speculated that different crystalline facets could show different trap densities, thus resulting in microscopically inhomogeneous performance. Here we report direct studies of the surface structures and electronic properties of hybrid perovskite CH3NH3PbI3 single crystals by scanning tunneling microscopy and spectroscopy (STM/STS). We found long-range spatially homogeneous tunneling conductance spectra with a well-defined energy gap of (1.55 +/- 0.1) eV at 300 K in the tetragonal phase, suggesting high quality of the single crystals. The energy gap increased to (1.81 +/- 0.1) eV in the orthorhombic phase, below the tetragonal-to-orthorhombic phase transition temperature at 150 K. Detailed studies of the temperature evolution in the spatially resolved surface structures and local density of states will be discussed to elucidate how these properties may influence the optoelectronic performance of the hybrid perovskites. We thank the support from NTU in Taiwan and from NSF in the US.

  12. Surface electronic structure and molecular orientation of poly(9-vinylcarbazole) thin film: ARUPS and NEXAFS

    CERN Document Server

    Okudaira, K K; Hasegawa, S; Ishii, H; Azuma, Y; Imamura, M; Shimada, H; Seki, K; Ueno, N

    2001-01-01

    The molecular orientation at the surfaces of poly(9-vinylcarbazole) (PvCz) thin films was studied by angle-resolved ultraviolet photoelectron spectroscopy and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. The observed take-off angle (theta) dependence of photoelectron intensities from top pi band peaks clearly at larger theta than the calculated one for the three-dimensional isotropic random orientation model. The results indicate that there are more pendant groups with large tilt angles than the three-dimensional isotropic random orientation model, which is in good agreement with the result obtained from NEXAFS spectroscopy. The surface electronic states of PvCz may be rather dominated by sigma(C-H) states at the pendant carbazole group than pi states

  13. Surface structure of VN0.89(100) determined by low-energy electron diffraction

    International Nuclear Information System (INIS)

    Gauthier, Y.; Joly, Y.; Rundgren, J.; Johansson, L.I.; Wincott, P.

    1990-01-01

    The structure of the (100) surface of substoichiometric vanadium nitride was studied by low-energy electron diffraction on a VN 0.89 (100) sample. A simple 1x1 (100) diffractogram was observed. To describe the electron scattering in substoichiometric VN we apply the averaged t-matrix approximation to the nitrogen atoms. We find that the best structural model is one having no nitrogen vacancies in the surface region. It turns out that the first layer is rippled with the N atoms displaced 0.17 A above the subplane of V atoms, that the spacing between this subplane and the second layer is 1.92 A, and that the spacing between the second and the third layer is 2.08 A. In relation to the (100) spacing of the bulk, 2.06 A, these spacings are 6.8% contracted and 1% expanded, respectively. The Debye temperature of VN is found to be 660 K in good agreement with a prediction from entropy data and from neutron diffraction and helium-ion channeling experiments

  14. Theoretical studies of structural and electronic properties of overlayers on semiconductor surfaces

    International Nuclear Information System (INIS)

    Cakmak, M.

    1999-06-01

    In this thesis we report the results of ab initio density functional calculations of equilibrium atomic geometry, electronic states and chemical bonding for the adsorption of elemental S and H 2 S on chosen semiconductor surfaces. The results are in good agreement with the available experimental results and indicate the need for further experimental work. In Chapter 2 of this thesis, I describe the formalism of the ab initio pseudopotential theory and the computational procedures which are used in this thesis. In the following chapter, a few experimental techniques are discussed, which we subsequently use their results to compare with our theoretical calculated results. In Chapter 4 the passivation of S on InP(110) is investigated. Two sets of geometries are used; non-reacted geometries and reacted geometries. For non-reacted full-monolayer coverage, the epitaxially continued layer structure is found to be the most energetically favourable and it exhibits a good semiconducting nature. For an ordered reacted model with the adsorbate S atoms exchanged with their neighbouring P atoms, the average vertical distance between the top two layers is in agreement with x-ray standing wave analysis, but is characterized by a small band gap. In Chapter 5 adsorption of the H 2 S molecule on the InP(110), GaAs(110) and GaP(110) surfaces is investigated within a dissociative adsorption model. In general the adsorption of H 2 S on the three semiconductors shows similar behaviour. In Chapter 6 the adsorption of elemental S on Si(001) is investigated using three adsorption models; hemisulfide-(2 x 1) structure, monosulfide-(1 x 1) structure, and disulfide-(1 x 1) structure. An analysis of the surface free energy suggests that the monosulfide structure is more stable than the hemisulfide and disulfide structures. This result is also used to investigate the adsorption of elemental S on the Ge(001) surface. In Chapter 7, the adsorption of the H 2 S molecule on the Si(001) and Ge(001

  15. The use of angle resolved electron and photon stimulated desorption for the determination of molecular structure at surfaces

    International Nuclear Information System (INIS)

    Madey, T.E.; Stockbauer, R.

    1983-01-01

    A brief review of recent data related to the use of angle-resolved electron stimulated desorption and photon stimulated desorption in determining the structures of molecules at surfaces is made. Examples include a variety of structural assignments based on ESIAD (electron stimulated desorption ion angular distributions), the observation of short-range local ordering effects induced in adsorbed molecules by surface impurities, and the application of photon stimulated desorption to both ionic and covalent adsorbate systems. (Author) [pt

  16. Density functional calculation of electronic surface structure and Fe adsorption on ZnO (0001) and (000 anti 1)

    Energy Technology Data Exchange (ETDEWEB)

    Pal, Sougata; Jasper-Toennies, Torben; Hack, Michael; Pehlke, Eckhard [Institut fuer Theoretische Physik und Astrophysik, Universitaet Kiel (Germany)

    2011-07-01

    The structure and electronic properties of the ZnO(0001) and ZnO(000 anti 1) surfaces as studied by density functional calculations are presented. The stability of the surface has already been investigated by various groups. The electronic surface band structure, however, in particular the existence of surface states and the differences between experimental band dispersion for both terminations, still appears to pose open problems. To address these issues, we compare Kohn Sham band structures and electrostatic potentials close to the surface for the relaxed (1 x 1)-surface, (2 x 2) vacancy reconstructions, and surfaces with pits. In particular the effect of the bending of the electrostatic potential at the surface on the eigenstates is quantified. Comparing the adsorption energies of Fe atoms for various adsorption sites on ZnO(000 anti 1), the fcc hollow position turned out to be energetically favorable. The oxidation state of the Fe atom is derived from the projected density of states.

  17. Electronic structure, Fermi surface and optical properties of metallic compound Be8(B48)B2

    International Nuclear Information System (INIS)

    Reshak, A.H.; Azam, Sikander; Alahmed, Z.A.; Chyský, Jan

    2014-01-01

    The band structure, density of states, electronic charge density, Fermi surface and optical properties for B 8 (Be 48 )B 2 compound has been investigated in the support of density functional theory (DFT). The atomic positions of B 8 (Be 48 )B 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 F ). The density of states at Fermi energy, N(E 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 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 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 charge density

  18. 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.

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

    KAUST Repository

    Li, Jingrui; Li, Hong; Winget, Paul; Bredas, Jean-Luc

    2015-01-01

    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.

  20. 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.

  1. 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.

  2. Electronic structure and magnetic properties of Dy adatom on Ir surface

    Science.gov (United States)

    Shick, A. B.; Lichtenstein, A. I.

    2018-05-01

    The electronic structure and magnetism of individual Dy atom adsorbed on the (1 1 1) surface of Ir is investigated using the combination of the density functional theory with the Hubbard-I approximation to the Anderson impurity model (DFT + HIA). The Dy3+ adatom is found magnetic with the magnetic moment of 9.35μB in the external magnetic field. The spin and orbital magnetic moments, and their ratio are evaluated, and compared with the X-ray magnetic circular dichroism data. The positive magnetic anisotropy energy of ≈ 1.3 meV determines the out-of-plane orientation of the Dy adatom magnetic moment. The role of 5d-4f interorbital exchange polarization in modification of the 4f shell energy spectrum is emphasized. We predict the Dy magnetization to drop by the factor of three with switching off the external magnetic field.

  3. Structure of solid surfaces and of adsorbates by low-energy electron diffraction

    International Nuclear Information System (INIS)

    Somorjai, G.A.

    1977-01-01

    LEED theory has developed to the point where the diffraction beam intensities can be computed using the locations of the surface atoms as the only adjustable parameters. The position of atoms in many clean monatomic solid surfaces and the surface structures of ordered monolayers of adsorbed atoms have been determined this way. Surface crystallography studies are now extended to small hydrocarbon molecules that are adsorbed on metal surfaces. These studies are reviewed

  4. Electron beam induced Hg desorption and the electronic structure of the Hg depleted surface of Hg1/sub -//sub x/Cd/sub x/Te

    International Nuclear Information System (INIS)

    Shih, C.K.; Friedman, D.J.; Bertness, K.A.; Lindau, I.; Spicer, W.E.; Wilson, J.A.

    1986-01-01

    Auger electron spectroscopy (AES), x-ray photoemission spectroscopy (XPS), low energy electron diffraction (LEED), and angle-resolved ultraviolet photoemission spectroscopy (ARPES) were used to study the electron beam induced Hg desorption from a cleaved (110)Hg/sub 1-//sub x/Cd/sub x/Te surface and the electronic structure of the Hg depleted surface. Solid state recrystallized Hg/sub 1-//sub x/Cd/sub x/Te single crystals were used. It was found that the electron beam heating dominated the electron beam induced Hg desorption on Hg/sub 1-//sub x/Cd/sub x/Te. At the electron beam energy used, the electron beam heating extended several thousand angstroms deep. However, the Hg depletion saturated after a few monolayers were depleted of Hg atoms. At the initial stage of Hg loss (only 3%), the surface band bends upward (more p type). The ARPES spectrum showed the loss of some E vs k dispersion after 22% Hg atoms were removed from the surface region, and no dispersion was observed after 43% Hg atoms were removed. These results have important implications on the electronic structure of the surfaces and interfaces of which the stoichiometry is altered

  5. 6 MeV pulsed electron beam induced surface and structural changes in polyimide

    Energy Technology Data Exchange (ETDEWEB)

    Mathakari, Narendra L.; Bhoraskar, Vasant N. [Microtron Accelerator Laboratory, Department of Physics, University of Pune, Ganeshkhind, Pune 411007, Maharashtra (India); Dhole, Sanjay D., E-mail: sanjay@physics.unipune.ernet.i [Microtron Accelerator Laboratory, Department of Physics, University of Pune, Ganeshkhind, Pune 411007, Maharashtra (India)

    2010-04-15

    Thin films of polyimide (PMDA-ODA, Kapton) having 50 mum thickness were irradiated with 6 MeV pulsed electron beam. The bulk and surface properties of pristine and irradiated samples were characterized by several techniques such as stress-strain measurements, Fourier Transform Infrared (FTIR), UV-vis spectroscopy, contact angle, atomic force microscopy (AFM) and profilometry. The tensile strength, percentage elongation and strain energy show an enhancement from pristine value of 73-89 MPa, 10-22% and 4.75-14.2 MJ/m{sup 3} respectively at the maximum fluence of 4 x 10{sup 15} electrons/cm{sup 2}. This signifies that polyimide being an excessively aromatic polymer is crosslinked due to high-energy electron irradiation. In surface properties, the contact angle shows a significant decrease from 59 deg. to 32 deg. indicating enhancement in hydrophilicity. This mainly attributes to surface roughening, which is due to the electron beam induced sputtering. The surface roughening is confirmed in AFM and profilometry measurements. The AFM images clearly show that surface roughness increases after electron irradiation. Moreover, the roughness average (R{sub a}) as measured from surface profilograms is found to increase from 0.06 to 0.1. The FTIR and UV-vis spectra do not show noticeable changes as regards to scissioning of bonds and the oxidation. This work leads to a definite conclusion that 6 MeV pulsed electron beam can be used to bring about desired changes in surface as well as bulk properties of polyimide, which is considered to be a high performance space quality polymer.

  6. 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.)

  7. 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.

  8. Calculated electronic structure of chromium surfaces and chromium monolayers on iron

    International Nuclear Information System (INIS)

    Victora, R.H.; Falicov, L.M.

    1985-01-01

    A self-consistent calculation of the magnetic and electronic properties of the chromium (100) and (110) surfaces and of a chromium monolayer on the (100) and (110) iron surfaces is presented. It is found that (i) the (100) chromium surface is ferromagnetic with a greatly enhanced spin polarization (3.00 electrons); (ii) a substantial enhancement of the spin imbalance exists several (>5) layers into the bulk; (iii) the (110) chromium surface is antiferromagnetic with a large (2.31) spin imbalance; (iv) the (100) chromium monolayer on ferromagnetic iron is ferromagnetic, with a huge spin imbalance (3.63), and aligned antiferromagnetically with respect to the bulk iron; (v) the (110) chromium monolayer on ferromagnetic iron is also ferromagnetic, with a spin imbalance of 2.25 and antiferromagnetically aligned to the iron. The spin imbalance of chromium on iron (100) is possibly the largest of any transition-metal system

  9. 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.)

  10. Unravelling surface and interfacial structures of a metal–organic framework by transmission electron microscopy

    KAUST Repository

    Zhu, Yihan; Ciston, Jim; Zheng, Bin; Miao, Xiaohe; Czarnik, Cory; Pan, Yichang; Sougrat, Rachid; Lai, Zhiping; Hsiung, Chia-En; Yao, Kexin; Pinnau, Ingo; Pan, Ming; Han, Yu

    2017-01-01

    .1 electrons per square ångström to retain the structural integrity. The obtained image involves structural information transferred up to 2.1 Å, allowing the resolution of individual atomic columns of Zn and organic linkers in the framework. Furthermore, TEM

  11. Structural stability and the electronic and magnetic properties of ferrimagnetic Mn_4N(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_4N(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_4N surfaces may serve to explain and understand the formation of more complex and technologically applicable ferromagnetic/ferrimagnetic and antiferromagnetic/ferrimagnetic heterostructures.

  12. Structural stability and the electronic and magnetic properties of ferrimagnetic Mn{sub 4}N(0 0 1) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Guerrero-Sánchez, J., E-mail: guerrero@cnyn.unam.mx; Takeuchi, Noboru

    2017-06-15

    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{sub 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{sub 4}N surfaces may serve to explain and understand the formation of more complex and technologically applicable ferromagnetic/ferrimagnetic and antiferromagnetic/ferrimagnetic heterostructures.

  13. Dependence of secondary electron emission on the incident angle and the energy of primary electrons bombarding bowl-structured beryllium surfaces

    International Nuclear Information System (INIS)

    Kawata, Jun; Ohya, Kaoru.

    1994-01-01

    A Monte Carlo simulation of the secondary electron emission from beryllium is combined with a model of bowl structure for surface roughness, for analyzing the difference between the electron emissions for normal and oblique incidences. At normal incidence, with increasing the roughness parameter H/W, the primary energy E pm at which the maximum electron yield occurs becomes higher, and at more than the E pm , the decrease in the yield is slower; where H and W are the depth and width of the bowl structure, respectively. The dispersion of incident angle to the microscopic surface causes a small increase in the yield at oblique incidence, whereas the blocking of primary electrons from bombarding the bottom of the structure causes an opposite trend. The strong anisotropy in the polar angular distribution with respect to the azimuthal angle is calculated at oblique incidence. (author)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-01-15

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

  15. Bulk-surface relationship of an electronic structure for high-throughput screening of metal oxide catalysts

    International Nuclear Information System (INIS)

    Kweun, Joshua Minwoo; Li, Chenzhe; Zheng, Yongping; Cho, Maenghyo; Kim, Yoon Young; Cho, Kyeongjae

    2016-01-01

    Graphical abstract: - Highlights: • Bulk-surface relationship was predicted by the ligand field nature of metal oxides. • Antibonding and bonding d-bands occupancy clarified the bulk-surface relationship. • Different surface relaxations were explained by the bulk electronic structures. • Transition from the bulk to the surface state was simulated by oxygen adsorption. - Abstract: Designing metal-oxides consisting of earth-abundant elements has been a crucial issue to replace precious metal catalysts. To achieve efficient screening of metal-oxide catalysts via bulk descriptors rather than surface descriptors, we investigated the relationship between the electronic structure of bulk and that of the surface for lanthanum-based perovskite oxides, LaMO_3 (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu). Through density functional theory calculations, we examined the d-band occupancy of the bulk and surface transition-metal atoms (n_B_u_l_k and n_S_u_r_f) and the adsorption energy of an oxygen atom (E_a_d_s) on (001), (110), and (111) surfaces. For the (001) surface, we observed strong correlation between the n_B_u_l_k and n_S_u_r_f with an R-squared value over 94%, and the result was interpreted in terms of ligand field splitting and antibonding/bonding level splitting. Moreover, the E_a_d_s on the surfaces was highly correlated with the n_B_u_l_k with an R-squared value of more than 94%, and different surface relaxations could be explained by the bulk electronic structure (e.g., LaMnO_3 vs. LaTiO_3). These results suggest that a bulk-derived descriptor such as n_B_u_l_k can be used to screen metal-oxide catalysts.

  16. Implementing and evaluating a fictitious electron dynamics method for the calculation of electronic structure: Application to the Si(100) surface

    International Nuclear Information System (INIS)

    Hoffman, M J H; Claassens, C H

    2006-01-01

    A density matrix based fictitious electron dynamics method for calculating electronic structure has been implemented within a semi-empirical quantum chemistry environment. This method uses an equation of motion that implicitly ensures the idempotency constraint on the density matrix. Test calculations showed that this method has potential of being combined with simultaneous atomic dynamics, in analogy to the popular Car-Parrinello method. In addition, the sparsity of the density matrix and the sophisticated though flexible way of ensuring idempotency conservation while integrating the equation of motion creates the potential of developing a fast linear scaling method

  17. Correlation effects in two-dimensional electron systems realized in quantum well structures and on the surface of liquid helium

    International Nuclear Information System (INIS)

    Vilk, Y.M.

    1992-01-01

    This thesis is concerned with theoretical studies of various manybody correlation effects in two-dimensional electron systems, with application to electrons in quantum well structures (QW) and electrons on the surface of liquid helium. The author investigates the influence of correlation effects on escape rates of electrons from the 2D electron liquid and crystal on the helium surface. Within the framework of a harmonic lattice model the effective potential for the escaping electron as a function of the electron density and the external pressing or pulling electric field is found. This approach takes into account the deformation effects in the electron system. It is shown that under realistic experimental conditions the correlation correction can completely dominate the physics of the escaping electrons. The calculated concentration dependence of the escape rate of surface electrons is in excellent agreement with experiments in both thermal-activated and tunneling regimes. The thesis describes studies of the optical luminescence spectra of two types of magnetoplasma realized in QW: a charged electron plasma and a neutral electron-hole plasma, in the context of a mean field approximation. It is shown that strong enhancements in oscillator strengths are associated with excitons between different Landau levels. The strongest effect is found near the chemical potential and is analogous to the x-ray singularities well known in metals. The theory also predicts the existence of plateaus in the concentration dependence of transition energies in the sufficiently strong magnetic field. These plateaus are associated with the change in the filling factor: at the strongest field, while the filling of the level is varied, the transition energy between Landau levels i e - i h (i e = i h = i) remains constant. With decreasing magnetic fields, the plateau disappears and the transition energy increases with the filling of the Landau level

  18. Surface and local electronic structure modification of MgO film using Zn and Fe ion implantation

    Science.gov (United States)

    Singh, Jitendra Pal; Lim, Weon Cheol; Lee, Jihye; Song, Jonghan; Lee, Ik-Jae; Chae, Keun Hwa

    2018-02-01

    Present work is motivated to investigate the surface and local electronic structure modifications of MgO films implanted with Zn and Fe ions. MgO film was deposited using radio frequency sputtering method. Atomic force microscopy measurements exhibit morphological changes associated with implantation. Implantation of Fe and Zn ions leads to the reduction of co-ordination geometry of Mg2+ ions in host lattice. The effect is dominant at bulk of film rather than surface as the large concentration of implanted ions resides inside bulk. Moreover, the evidences of interaction among implanted ions and oxygen are not being observed using near edge fine structure measurements.

  19. Theoretical investigation of the electronic structure and quantum transport in the graphene–C(111) diamond surface system

    International Nuclear Information System (INIS)

    Selli, Daniele; Baburin, Igor; Leoni, Stefano; Seifert, Gotthard; Zhu, Zhen; Tománek, David

    2013-01-01

    We investigate the interaction of a graphene monolayer with the C(111) diamond surface using ab initio density functional theory. To accommodate the lattice mismatch between graphene and diamond, the overlayer deforms into a wavy structure that binds strongly to the diamond substrate. The detached ridges of the wavy graphene overlayer behave electronically as free-standing polyacetylene chains with delocalized π electrons, separated by regions containing only sp 3 carbon atoms covalently bonded to the (111) diamond surface. We performed quantum transport calculations for different geometries of the system to study how the buckling of the graphene layer and the associated bonding to the diamond substrate affect the transport properties. The system displays high carrier mobility along the ridges and a wide transport gap in the direction normal to the ridges. These intriguing, strongly anisotropic transport properties qualify the hybrid graphene–diamond system as a viable candidate for electronic nanodevices. (paper)

  20. Electronic structure of Co islands grown on the {radical}3 x {radical}3-Ag/Ge(111) surface

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Xiao-Lan; Chou, Chi-Hao; Lin, Chun-Liang; Tomaszewska, Agnieszka; Fu, Tsu-Yi, E-mail: phtifu@phy.ntnu.edu.tw

    2011-09-30

    By means of room temperature scanning tunneling spectroscopy (RT STS), we have studied the electronic structure of two different Ag/Ge(111) phases as well as Co islands grown on the {radical}3 x {radical}3-Ag/Ge (111) forming either {radical}13 x {radical}13 or 2 x 2 patterns. The spectrum obtained from 4 x 4-Ag/Ge(111) structure shows the existence of a shoulder at 0.7 V which is also present in the electronic structure of the Ge(111)-c2 x 8 and indicates donation of Ge electrons to electronic states of the Ag-driven phase. However, this fact is not supported by the electronic spectrum taken from the {radical}3 x {radical}3-Ag/Ge (111). The complexity of the Co-{radical}13 x {radical}13 islands bonding with the substrate is mirrored by a large number of peaks in their electronic spectra. The spectra obtained from the Co-2 x 2 islands which had grown on the step differ from those taken from Co-2 x 2 islands located along the edge of the terrace by a number of peaks at negative sample bias. This discrepancy is elucidated in terms of dissimilarities of Co-substrate interaction accompanying Co islands growth on different areas of the stepped surface.

  1. 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.

  2. Nano structure Formations and Improvement in Corrosion Resistance of Steels by Means of Pulsed Electron Beam Surface Treatment

    International Nuclear Information System (INIS)

    Zhang, K.M.; Zou, J.X.; Zou, J.X.; Grosdidier, T.; Zou, J.X.; Grosdidier, T.; Grosdidier, T.

    2013-01-01

    The corrosion of steels has long been the topic for materials scientists. It is established that surface treatment is an efficient way to improve the corrosion resistance of steels without changing the bulk properties and with low costs. In the present paper, different kinds of surface treatment techniques for steels are briefly reviewed. In particular, the surface modification involving nano structure formations of steels by using a low energy high pulsed electron beam (LEHCPEB) treatment is lightened in the case of an AISI 316L stainless steel and D2 steel. The overall results demonstrate the high potential of the LEHCPEB technique for improving the corrosion performance of steels The corrosion of steels has long been the topic for materials scientists. It is established that surface treatment is an efficient way to improve the corrosion resistance of steels without changing the bulk properties and with low costs. In the present paper, different kinds of surface treatment techniques for steels are briefly reviewed. In particular, the surface modification involving nano structure formations of steels by using a low energy high pulsed electron beam (LEHCPEB) treatment is lightened in the case of an AISI 316L stainless steel and D2 steel. The overall results demonstrate the high potential of the LEHCPEB technique for improving the corrosion performance of steels

  3. Morphology and electronic structure of the oxide shell on the surface of iron nanoparticles.

    Science.gov (United States)

    Wang, Chongmin; Baer, Donald R; Amonette, James E; Engelhard, Mark H; Antony, Jiji; Qiang, You

    2009-07-01

    An iron (Fe) nanoparticle exposed to air at room temperature will be instantly covered by an oxide shell that is typically approximately 3 nm thick. The nature of this native oxide shell, in combination with the underlying Fe(0) core, determines the physical and chemical behavior of the core-shell nanoparticle. One of the challenges of characterizing core-shell nanoparticles is determining the structure of the oxide shell, that is, whether it is FeO, Fe(3)O(4), gamma-Fe(2)O(3), alpha-Fe(2)O(3), or something else. The results of prior characterization efforts, which have mostly used X-ray diffraction and spectroscopy, electron diffraction, and transmission electron microscopic imaging, have been framed in terms of one of the known Fe-oxide structures, although it is not necessarily true that the thin layer of Fe oxide is a known Fe oxide. In this Article, we probe the structure of the oxide shell on Fe nanoparticles using electron energy loss spectroscopy (EELS) at the oxygen (O) K-edge with a spatial resolution of several nanometers (i.e., less than that of an individual particle). We studied two types of representative particles: small particles that are fully oxidized (no Fe(0) core) and larger core-shell particles that possess an Fe core. We found that O K-edge spectra collected for the oxide shell in nanoparticles show distinct differences from those of known Fe oxides. Typically, the prepeak of the spectra collected on both the core-shell and the fully oxidized particles is weaker than that collected on standard Fe(3)O(4). Given the fact that the origin of this prepeak corresponds to the transition of the O 1s electron to the unoccupied state of O 2p hybridized with Fe 3d, a weak pre-edge peak indicates a combination of the following four factors: a higher degree of occupancy of the Fe 3d orbital; a longer Fe-O bond length; a decreased covalency of the Fe-O bond; and a measure of cation vacancies. These results suggest that the coordination configuration in

  4. Surface electrons of helium films

    International Nuclear Information System (INIS)

    Studart, N.; Hipolito, O.

    1986-01-01

    Theoretical calculations of some properties of two-dimensional electrons on a liquid helium film adsorbed on a solid substrate are reviewed. We describe the spectrum of electron bound states on bulk helium as well on helium films. The correlational properties, such as the structure factor and correlation energy, are determined as functions of the film thickness for different types of substrates in the framework of a Generalized Random-Phase Approximation. The collective excitations of this system are also described. The results for electrons on the surface of thin films and bulk helium are easily obtained. we examine the electron interaction with the excitations of the liquid helium surface resulting in a new polaron state, which was observed very recently. The ground state energy and the effective mass of this polaron are determined by using the path-integral formalism and unitary-transformation method. Recent speculations about the phase diagram of electrons on the helium film are also discussed. (Author) [pt

  5. Surface structure of Bi2Se3(111) determined by low-energy electron diffraction and surface x-ray diffraction

    DEFF Research Database (Denmark)

    dos Reis, Diogo Duarte; Barreto, Lucas; Bianchi, Marco

    2013-01-01

    The surface structure of the prototypical topological insulator Bi2Se3 is determined by low-energy electron diffraction and surface x-ray diffraction at room temperature. Both approaches show that the crystal is terminated by an intact quintuple layer. Specifically, an alternative termination by ...... by a bismuth bilayer is ruled out. Surface relaxations obtained by both techniques are in good agreement with each other and found to be small. This includes the relaxation of the van der Waals gap between the first two quintuple layers....

  6. Self-consistent electronic structure and segregation profiles of the Cu-Ni (001) random-alloy surface

    DEFF Research Database (Denmark)

    Ruban, Andrei; Abrikosov, I. A.; Kats, D. Ya.

    1994-01-01

    We have calculated the electronic structure and segregation profiles of the (001) surface of random Cu-Ni alloys with varying bulk concentrations by means of the coherent potential approximation and the linear muffin-tin-orbitals method. Exchange and correlation were included within the local......-density approximation. Temperature effects were accounted for by means of the cluster-variation method and, for comparison, by mean-field theory. The necessary interaction parameters were calculated by the Connolly-Williams method generalized to the case of a surface of a random alloy. We find the segregation profiles...

  7. Adsorption and Electronic Structure of Sr and Ag Atoms on Graphite Surfaces: a First-Principles Study

    Science.gov (United States)

    Luo, Xiao-Feng; Fang, Chao; Li, Xin; Lai, Wen-Sheng; Sun, Li-Feng; Liang, Tong-Xiang

    2013-06-01

    The adsorption behaviors of radioactive strontium and silver nuclides on the graphite surface in a high-temperature gas-cooled reactor are studied by first-principles theory using generalized gradient approximation (GGA) and local density approximation (LDA) pseudo-potentials. It turns out that Sr prefers to be absorbed at the hollow of the carbon hexagonal cell by 0.54 eV (GGA), while Ag likes to sit right above the carbon atom with an adsorption energy of almost zero (GGA) and 0.45 eV (LDA). Electronic structure analysis reveals that Sr donates its partial electrons of the 4p and 5s states to the graphite substrate, while Ag on graphite is a physical adsorption without any electron transfer.

  8. 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.

  9. Electronic structure of epitaxial chalcopyrite surfaces and interfaces for photovoltaics; Elektronische Struktur epitaktischer Chalkopyrite und deren Heterokontakte fuer die Photovoltaik

    Energy Technology Data Exchange (ETDEWEB)

    Hofmann, Andreas

    2012-02-14

    This thesis constitutes a comprehensive study of the surface physics of epitaxial CuInSe{sub 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{sub 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{sub 2}(112) surface. In the copper-rich case, it is stabilized by Cu{sub In} anti-site defects and on the indium-rich side by 2 V{sub 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{sub 3}Se{sub 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{sub 2}(001) surface gives access to the high symmetry directions {Gamma}-T and {Gamma}-N of momentum space. By contrasting the data obtained for the stoichiometric surface with the copper-poor defect compound, a reduction of the

  10. The effects of surface conditions on electronic transportation mechanism of Al/SnO2/p-Si/Al structure

    International Nuclear Information System (INIS)

    Karadeniz, S.

    2001-01-01

    In the present work it was aimed to determine the effect of surface states on the electronic conductivity of Al/SnO 2 /p-Si/Al structure. In order to realize that goal, the Al/SnO 2 /p-Si/Al diodes were prepared p-types, 0.8 Ω-cm resistivity from single crystalline silicon of orientation (111). A spraying system was established in order to produce SnO 2 thin films. The morphology of SnO 2 thin films were measured by means of Atomic Force Microscope (AFM). The physical parameters which effected on the electronical conductivity of the structures were determined. The forward current-voltage (I-V) measurements were performed in the temperature range of 173-313 K. The reverse capacitance-voltage (C-V) characteristics were measured at 100 Hz, 1 kHz,10 kHz, 100 kHz, 500 kHz and 1 MHz frequencies at the same temperature range. The energy profile of the surface states effecting on diodes were determined by using high-low frequency capacitance method, Chattopadhyay method and the relation between surface states and ideality factor

  11. Electronic structure, dielectric response, and surface charge distribution of RGD (1FUV) peptide.

    Science.gov (United States)

    Adhikari, Puja; Wen, Amy M; French, Roger H; Parsegian, V Adrian; Steinmetz, Nicole F; Podgornik, Rudolf; Ching, Wai-Yim

    2014-07-08

    Long and short range molecular interactions govern molecular recognition and self-assembly of biological macromolecules. Microscopic parameters in the theories of these molecular interactions are either phenomenological or need to be calculated within a microscopic theory. We report a unified methodology for the ab initio quantum mechanical (QM) calculation that yields all the microscopic parameters, namely the partial charges as well as the frequency-dependent dielectric response function, that can then be taken as input for macroscopic theories of electrostatic, polar, and van der Waals-London dispersion intermolecular forces. We apply this methodology to obtain the electronic structure of the cyclic tripeptide RGD-4C (1FUV). This ab initio unified methodology yields the relevant parameters entering the long range interactions of biological macromolecules, providing accurate data for the partial charge distribution and the frequency-dependent dielectric response function of this peptide. These microscopic parameters determine the range and strength of the intricate intermolecular interactions between potential docking sites of the RGD-4C ligand and its integrin receptor.

  12. 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.

  13. [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

  14. Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridge

    Energy Technology Data Exchange (ETDEWEB)

    Llave, Ezequiel de la; Herrera, Santiago E.; Adam, Catherine; Méndez De Leo, Lucila P.; Calvo, Ernesto J.; Williams, Federico J., E-mail: fwilliams@qi.fcen.uba.ar [INQUIMAE-CONICET, Departamento de Química Inorgánica, Analítica y Química-Física, Facultad Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 2, Buenos Aires C1428EHA (Argentina)

    2015-11-14

    The molecular and electronic structure of Os(II) complexes covalently bonded to self-assembled monolayers (SAMs) on Au(111) surfaces was studied by means of polarization modulation infrared reflection absorption spectroscopy, photoelectron spectroscopies, scanning tunneling microscopy, scanning tunneling spectroscopy, and density functional theory calculations. Attachment of the Os complex to the SAM proceeds via an amide covalent bond with the SAM alkyl chain 40° tilted with respect to the surface normal and a total thickness of 26 Å. The highest occupied molecular orbital of the Os complex is mainly based on the Os(II) center located 2.2 eV below the Fermi edge and the LUMO molecular orbital is mainly based on the bipyridine ligands located 1.5 eV above the Fermi edge.

  15. Electronic structure and topography of annealed SrTiO3(1 1 1) surfaces studied with MIES and STM

    International Nuclear Information System (INIS)

    Goemann, Anissa; Goemann, Karsten; Frerichs, Martin; Kempter, Volker; Borchardt, Guenter; Maus-Friedrichs, Wolfgang

    2005-01-01

    Perovskites of ABO 3 type like strontium titanate (SrTiO 3 ) are of great practical concern as materials for oxygen sensors operating at high temperatures. It is well known that the surface layer shows different properties compared to the bulk. Numerous studies exist for the SrTiO 3 (1 0 0) and (1 1 0) surfaces which have investigated the changes in the electronic structure and topography as a function of the preparation conditions. They have indicated a rather complex behaviour of the surface and the near surface region of SrTiO 3 at elevated temperatures. Up to now, the behaviour of the SrTiO 3 (1 1 1) surfaces under thermal treatment is not sufficiently known. This contribution is intended to work out the relation between alteration of the surface topography with respect to the preparation conditions and the simultaneous changes of the electronic structure. We applied scanning tunneling microscopy (STM) to investigate the surface topography and, additionally, metastable impact electron spectroscopy (MIES) to study the surface electronic structure of reconstructed SrTiO 3 (1 1 1) surfaces. The crystals were heated up to 1000 deg. C under reducing and oxidizing conditions. Both preparation conditions cause strong changes of the surface topography and electronic structure. A microfaceting of the topmost layers is found

  16. Real time nanoscale structural evaluation of gold structures on Si (100) surface using in-situ transmission electron microscopy

    International Nuclear Information System (INIS)

    Rath, A.; Juluri, R. R.; Satyam, P. V.

    2014-01-01

    Transport behavior of gold nanostructures on Si(100) substrate during annealing under high vacuum has been investigated using in-situ real time transmission electron microscopy (TEM). A comparative study has been done on the morphological changes due to annealing under different vacuum environments. Au thin films of thickness ∼2.0 nm were deposited on native oxide covered silicon substrate by using thermal evaporation system. In-situ real time TEM measurements at 850 °C showed the isotropic growth of rectangular/square shaped gold-silicon alloy structures. During the growth, it is observed that the alloying occurs in liquid phase followed by transformation into the rectangular shapes. For similar system, ex-situ annealing in low vacuum (10 −2 millibars) at 850 °C showed the spherical gold nanostructures with no Au-Si alloy formation. Under low vacuum annealing conditions, the rate of formation of the oxide layer dominates the oxide desorption rate, resulting in the creation of a barrier layer between Au and Si, which restricts the inter diffusion of Au in to Si. This work demonstrates the important role of interfacial oxide layer on the growth of nanoscale Au-Si alloy structures during the initial growth. The time dependent TEM images are presented to offer a direct insight into the fundamental dynamics of the sintering process at the nanoscale

  17. 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

  18. Electron-electron coincidence spectroscopies at surfaces

    International Nuclear Information System (INIS)

    Stefani, G.; Iacobucci, S.; Ruocco, A.; Gotter, R.

    2002-01-01

    In the past 20 years, a steadily increasing number of electron-electron coincidence experiments on atoms and molecules have contributed to a deeper understanding of electron-electron correlation effects. In more recent years this technique has been extended to the study of solid surfaces. This class of one photon IN two electrons OUT experiments will be discussed with an emphasis on grazing incidence geometry, that is expected to be particularly suited for studying surfaces. The crucial question of which is the dominant mechanism that leads to ejection of pairs of electron from the surface will be addressed. It will be shown that, depending on the kinematics chosen, the correlated behaviour of the pairs of electrons detected might be singled out from independent particle one

  19. Electronic structure and optical properties of N vacancy and O filling on n-GaN (0001) surface

    Science.gov (United States)

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

    2018-06-01

    In the X-ray photoelectron spectroscopy experiment, we observed that the valence band spectrum of the n-GaN (0001) surface appeared a bump near 1.9 eV after Ar etching and the N/Ga ratio became smaller, while the bump disappeared upon exposure to air. In order to analyze this phenomenon theoretically, we mainly study the electronic structure and optical properties of n-GaN (0001) surface with N vacancy and filled with O atom based on the first principles of density functional theory. The results suggest that the n-GaN (0001) surface exhibits semi-metallic property. The introduction of N vacancy reduces the n-type conductivity, whereas the filling of O atom enhances conductivity. The density of state near -1.9eV shows a good agreement between the clean n-type surface and the O-atom-filled surface, while the N vacancy surface has a higher density of states, which is similar to the experimentally observed phenomenon. It is also found that the existence of N vacancy reduces the photoemission properties of the n-GaN (0001) surface and the filling of O atom alleviates the defect caused by vacancy. This study shows that N vacancy increases the doping difficulty of n-type GaN films, however, the filling of O atom may compensate for the diminished photoelectric properties induced by N vacancy and be conducive to prepare high-performance optoelectronic devices with the contact of n-GaN and metal.

  20. Structural and electronic properties of single molecules and organic layers on surfaces

    NARCIS (Netherlands)

    Sotthewes, Kai

    2016-01-01

    Single molecules and organic layers on well-defined solid surfaces have attracted tremendous attention owing to their interesting physical and chemical properties. The ultimate utility of single molecules or self-assembled monolayers (SAMs) for potential applications is critically dependent on the

  1. Atomic and electronic structure of V-Rh(110) near-surface alloy

    Czech Academy of Sciences Publication Activity Database

    Píš, I.; Stetsovych, V.; Mysliveček, J.; Kettner, M.; Vondráček, Martin; Dvořák, F.; Mazur, D.; Matolín, V.; Nehasil, V.

    2013-01-01

    Roč. 117, č. 24 (2013), s. 12679-12688 ISSN 1932-7447 Institutional support: RVO:68378271 Keywords : V−Rh(110) near-surface alloy * STM * XPS Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.835, year: 2013

  2. Surface structure and analysis with scanning tunneling microscopy and electron tunneling spectroscopy

    International Nuclear Information System (INIS)

    Coleman, R.V.

    1992-01-01

    This report discusses the following topics: charge-density waves in layer structures; charge-density waves in linear chain compounds; spectroscopy with the STM; STM studies of oxides; and development of atomic force microscopy. (LSP)

  3. Electronic excited states as a probe of surface adsorbate structure and dynamics in liquid xenon

    Energy Technology Data Exchange (ETDEWEB)

    Peterson, E.S.

    1992-08-01

    A combination of second harmonic generation (SHG) and a simple dipole-dipole interaction model is presented as a new technique for determining adsorbate geometries on surfaces. The polarization dependence of SHG is used to define possible geometries of the adsorbate about the surface normal. Absorption band shifts using geometry constraints imposed by SHG data are derived for a dimer constructed from two arbitrarily placed monomers on the surface using the dipole-dipole interaction potential. These formulae can be used to determine the orientation of the two monomers relative to each other. A simplified version of this formalism is used to interpret absorption band shifts for rhodamine B adsorbed on fused silica. A brief history of the exciton is given with particular detail to Xe. Data are presented for transient absorption at RT in liquid xenon on the picosecond time scale. These are observations of both tunneling through the barrier that separates the free and trapped exciton states and the subsequent trapping of the exciton. In high densities both of these processes are found to occur within 2 to 6 picoseconds in agreement with theories of Kmiecik and Schreiber and of Martin. A threshold density is observed that separates relaxation via single binary collisions and relaxation that proceeds via Martin's resonant energy transfer hopping mechanism.

  4. Electronic excited states as a probe of surface adsorbate structure and dynamics in liquid xenon

    Energy Technology Data Exchange (ETDEWEB)

    Peterson, Eric Scott [Univ. of California, Berkeley, CA (United States)

    1992-08-01

    A combination of second harmonic generation (SHG) and a simple dipole-dipole interaction model is presented as a new technique for determining adsorbate geometries on surfaces. The polarization dependence of SHG is used to define possible geometries of the adsorbate about the surface normal. Absorption band shifts using geometry constraints imposed by SHG data are derived for a dimer constructed from two arbitrarily placed monomers on the surface using the dipole-dipole interaction potential. These formulae can be used to determine the orientation of the two monomers relative to each other. A simplified version of this formalism is used to interpret absorption band shifts for rhodamine B adsorbed on fused silica. A brief history of the exciton is given with particular detail to Xe. Data are presented for transient absorption at RT in liquid xenon on the picosecond time scale. These are observations of both tunneling through the barrier that separates the free and trapped exciton states and the subsequent trapping of the exciton. In high densities both of these processes are found to occur within 2 to 6 picoseconds in agreement with theories of Kmiecik and Schreiber and of Martin. A threshold density is observed that separates relaxation via single binary collisions and relaxation that proceeds via Martin`s resonant energy transfer hopping mechanism.

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

    International Nuclear Information System (INIS)

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

    2011-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2011-07-15

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

  7. Atomic and electronic structure of N-terminated GaN(0001) (1 × 1) surface

    Czech Academy of Sciences Publication Activity Database

    Romanyuk, Olexandr; Jiříček, Petr; Paskova, T.

    2012-01-01

    Roč. 398, č. 1 (2012), s. 1-6 ISSN 1742-6588. [17th International School on Condensed Matter Pjysics (ISCMP): Open Problems in Condesed Matter Physics, BIiomedical Physics and their Applications. Varna, 02.09.2012-07..09.2012] R&D Projects: GA ČR GPP204/10/P028 Grant - others:AV ČR(CZ) M100101201 Institutional research plan: CEZ:AV0Z10100521 Keywords : clean surfaces * GaN * photoelectron diffraction * REELS * ab initio DFT * optical response Subject RIV: BM - Solid Matter Physics ; Magnetism http://iopscience.iop.org/1742-6596/398/1/012013

  8. Electron work function of metallic surfaces, covered with by metal adatoms, and two-dimensional structure of adlayer

    International Nuclear Information System (INIS)

    Rudnitskij, L.A.

    1986-01-01

    Change in electron work function during metal adatom (Ti, W, Ag, Au) adsorption on different tungsten surfaces in ''polycrystalline'' and epitaxial types of adsorpted layers is studied. Calculational and experimental dependences of work function change on coating thickness are built

  9. 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°.

  10. Extending the range of low energy electron diffraction (LEED) surface structure determination: Co-adsorbed molecules, incommensurate overlayers and alloy surface order studied by new video and electron counting LEED techniques

    International Nuclear Information System (INIS)

    Ogletree, D.F.

    1986-11-01

    LEED multiple scattering theory is briefly summarized, and aspects of electron scattering with particular significance to experimental measurements such as electron beam coherence, instrument response and phonon scattering are analyzed. Diffuse LEED experiments are discussed. New techniques that enhance the power of LEED are described, including a real-time video image digitizer applied to LEED intensity measurements, along with computer programs to generate I-V curves. The first electron counting LEED detector using a ''wedge and strip'' position sensitive anode and digital electronics is described. This instrument uses picoampere incident beam currents, and its sensitivity is limited only by statistics and counting times. Structural results on new classes of surface systems are presented. The structure of the c(4 x 2) phase of carbon monoxide adsorbed on Pt(111) has been determined, showing that carbon monoxide molecules adsorb in both top and bridge sites, 1.85 +- 0.10 A and 1.55 +- 0.10 A above the metal surface, respectively. The structure of an incommensurate graphite overlayer on Pt(111) is analyzed. The graphite layer is 3.70 +- 0.05 A above the metal surface, with intercalated carbon atoms located 1.25 +- 0.10 A above hollow sites supporting it. The (2√3 x 4)-rectangular phase of benzene and carbon monoxide coadsorbed on Pt(111) is analyzed. Benzene molecules adsorb in bridge sites parallel to and 2.10 +- 0.10 A above the surface. The carbon ring is expanded, with an average C-C bond length of 1.72 +- 0.15 A. The carbon monoxide molecules also adsorb in bridge sites. The structure of the (√3 x √3) reconstruction on the (111) face of the α-CuAl alloy has been determined

  11. Extending the range of low energy electron diffraction (LEED) surface structure determination: Co-adsorbed molecules, incommensurate overlayers and alloy surface order studied by new video and electron counting LEED techniques

    Energy Technology Data Exchange (ETDEWEB)

    Ogletree, D.F.

    1986-11-01

    LEED multiple scattering theory is briefly summarized, and aspects of electron scattering with particular significance to experimental measurements such as electron beam coherence, instrument response and phonon scattering are analyzed. Diffuse LEED experiments are discussed. New techniques that enhance the power of LEED are described, including a real-time video image digitizer applied to LEED intensity measurements, along with computer programs to generate I-V curves. The first electron counting LEED detector using a ''wedge and strip'' position sensitive anode and digital electronics is described. This instrument uses picoampere incident beam currents, and its sensitivity is limited only by statistics and counting times. Structural results on new classes of surface systems are presented. The structure of the c(4 x 2) phase of carbon monoxide adsorbed on Pt(111) has been determined, showing that carbon monoxide molecules adsorb in both top and bridge sites, 1.85 +- 0.10 A and 1.55 +- 0.10 A above the metal surface, respectively. The structure of an incommensurate graphite overlayer on Pt(111) is analyzed. The graphite layer is 3.70 +- 0.05 A above the metal surface, with intercalated carbon atoms located 1.25 +- 0.10 A above hollow sites supporting it. The (2..sqrt..3 x 4)-rectangular phase of benzene and carbon monoxide coadsorbed on Pt(111) is analyzed. Benzene molecules adsorb in bridge sites parallel to and 2.10 +- 0.10 A above the surface. The carbon ring is expanded, with an average C-C bond length of 1.72 +- 0.15 A. The carbon monoxide molecules also adsorb in bridge sites. The structure of the (..sqrt..3 x ..sqrt..3) reconstruction on the (111) face of the ..cap alpha..-CuAl alloy has been determined.

  12. Structure, Surface Morphology, and Optical and Electronic Properties of Annealed SnS Thin Films Obtained by CBD

    Science.gov (United States)

    Reghima, Meriem; Akkari, Anis; Guasch, Cathy; Turki-Kamoun, Najoua

    2014-09-01

    SnS thin films were initially coated onto Pyrex substrates by the chemical bath deposition (CBD) method and annealed at various temperatures ranging from 200°C to 600°C for 30 min in nitrogen gas. X-ray diffraction (XRD) analysis revealed that a structural transition from face-centered cubic to orthorhombic occurs when the annealing temperature is over 500°C. The surface morphology of all thin layers was investigated by means of scanning electron microscopy and atomic force microscopy. The elemental composition of Sn and S, as measured by energy dispersive spectroscopy, is near the stoichiometric ratio. Optical properties studied by means of transmission and reflection measurements show an increase in the absorption coefficient with increasing annealing temperatures. The band gap energy is close to 1.5 eV, which corresponds to the optimum for photovoltaic applications. Last, the thermally stimulated current measurements show that the electrically active traps located in the band gap disappear after annealing at 500°C. These results suggest that, once again, annealing as a post-deposition treatment may be useful for improving the physical properties of the SnS layers included in photovoltaic applications. Moreover, the thermo-stimulated current method may be of practical relevance to explore the electronic properties of more conventional industrial methods, such as sputtering and chemical vapor deposition.

  13. Ballistic transport and electronic structure

    NARCIS (Netherlands)

    Schep, Kees M.; Kelly, Paul J.; Bauer, Gerrit E.W.

    1998-01-01

    The role of the electronic structure in determining the transport properties of ballistic point contacts is studied. The conductance in the ballistic regime is related to simple geometrical projections of the Fermi surface. The essential physics is first clarified for simple models. For real

  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. Chlorine-induced modifications in the electronic structure of Ag surfaces: a metastable deexcitation spectroscopy and photoemission comparative study

    CERN Document Server

    Pasquali, L; Canepa, M; Staicu-Casagrande, E M; Esaulov, V A

    2003-01-01

    Surface-sensitive spectroscopic techniques, namely metastable deexcitation spectroscopy (MDS) and ultraviolet photoemission (UPS), have been applied to investigate the effects of chlorine chemisorption on the electronic properties (surface density of states and charge density) of Ag(100), Ag(110) and Ag(111) surfaces. Initial stages of chemisorption, up to the formation of a saturated Cl overlayer, have been examined. In particular, MDS permitted us to observe at low Cl gas exposure a progressive depletion of the Ag (5s) charge due to transfer and bonding with Cl atoms. From both MDS and UPS it was possible to observe the development of Cl (3p) bonding and anti-bonding states, the amount of their splitting increasing with coverage. Differences between chemisorption at the three surfaces have been noticed and they have been justified in terms of the different adatom packing and possible formation of small AgCl clusters (especially for the Ag(111) surface).

  16. Chlorine-induced modifications in the electronic structure of Ag surfaces: a metastable deexcitation spectroscopy and photoemission comparative study

    International Nuclear Information System (INIS)

    Pasquali, L; Nannarone, S; Canepa, M; Staicu-Casagrande, E M; Esaulov, V A

    2003-01-01

    Surface-sensitive spectroscopic techniques, namely metastable deexcitation spectroscopy (MDS) and ultraviolet photoemission (UPS), have been applied to investigate the effects of chlorine chemisorption on the electronic properties (surface density of states and charge density) of Ag(100), Ag(110) and Ag(111) surfaces. Initial stages of chemisorption, up to the formation of a saturated Cl overlayer, have been examined. In particular, MDS permitted us to observe at low Cl gas exposure a progressive depletion of the Ag (5s) charge due to transfer and bonding with Cl atoms. From both MDS and UPS it was possible to observe the development of Cl (3p) bonding and anti-bonding states, the amount of their splitting increasing with coverage. Differences between chemisorption at the three surfaces have been noticed and they have been justified in terms of the different adatom packing and possible formation of small AgCl clusters (especially for the Ag(111) surface)

  17. Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials

    Science.gov (United States)

    Takano, Yu; Kobayashi, Nobuhiko; Morikawa, Yoshitada

    2018-06-01

    Through computer simulations using atomistic models, it is becoming possible to calculate the atomic structures of localized defects or dopants in semiconductors, chemically active sites in heterogeneous catalysts, nanoscale structures, and active sites in biological systems precisely. Furthermore, it is also possible to clarify physical and chemical properties possessed by these nanoscale structures such as electronic states, electronic and atomic transport properties, optical properties, and chemical reactivity. It is sometimes quite difficult to clarify these nanoscale structure-function relations experimentally and, therefore, accurate computational studies are indispensable in materials science. In this paper, we review recent studies on the relation between local structures and functions for inorganic, organic, and biological systems by using atomistic computer simulations.

  18. 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.

  19. Surface structure determination of group 11 metals adsorbed on a rhenium(10 anti 10) surface by low-energy electron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Messahel, Lyria

    2012-11-12

    This thesis deals with the computational surface determination of various long-range ordered phases formed by thin films of copper, silver, and gold adsorbed on the rhenium- (10 anti 10) surface. It is based upon LEED-I,V curves for these phases that were recorded in the course of detailed experimental investigations of the respective films carried out in our group (using techniques such as LEED, MEED, and TPD). In order to solve the intricate puzzle of surface structural analysis, the electron elastic scattering behaviour of the investigated coinage metal phases was calculated using the Erlangen TensErLEED program package. Thereby first a set of theoretical LEED-I,V curves is derived for a guessed reference structure. Subsequently its structural input parameters are varied in a trial-and-error procedure until optimal agreement between experiment and theory is attained. The (1 x 1) phases formed by the deposited metals were tackled first to establish an absolute coverage calibration and to elucidate the respective growth modes on the Re(10 anti 10) surface. In all three cases the (1 x 1) structure is developed best at a coverage {Theta}{sub Cu,Ag,Au}=2 ML=1 BL. Extension of the investigation to experimental I,V curves for higher Cu coverages revealed that this element continues to grow bilayerwise, thereby retaining the Re hcp morphology. Ag, in contrast to Cu and Au, happens not to grow as homogeneously, and the TPD data suggest that Ag films exhibit the so-called simultaneous-multilayer (SM) growth mode. The following analysis of the sub-bilayer coverage range shows that the three systems exhibit considerable differences. While Cu, having a negative lattice misfit compared to Re, shows no long-range ordered superstructures, Ag and Au with a similar positive misfit form a couple of such phases. Ag features both a (1 x 4) phase, stable at ambient temperatures, that upon heating transforms into a c(2 x 2) phase that only exists at elevated temperatures. The

  20. Surface structure determination of group 11 metals adsorbed on a rhenium(10 anti 10) surface by low-energy electron diffraction

    International Nuclear Information System (INIS)

    Messahel, Lyria

    2012-01-01

    This thesis deals with the computational surface determination of various long-range ordered phases formed by thin films of copper, silver, and gold adsorbed on the rhenium- (10 anti 10) surface. It is based upon LEED-I,V curves for these phases that were recorded in the course of detailed experimental investigations of the respective films carried out in our group (using techniques such as LEED, MEED, and TPD). In order to solve the intricate puzzle of surface structural analysis, the electron elastic scattering behaviour of the investigated coinage metal phases was calculated using the Erlangen TensErLEED program package. Thereby first a set of theoretical LEED-I,V curves is derived for a guessed reference structure. Subsequently its structural input parameters are varied in a trial-and-error procedure until optimal agreement between experiment and theory is attained. The (1 x 1) phases formed by the deposited metals were tackled first to establish an absolute coverage calibration and to elucidate the respective growth modes on the Re(10 anti 10) surface. In all three cases the (1 x 1) structure is developed best at a coverage Θ Cu,Ag,Au =2 ML=1 BL. Extension of the investigation to experimental I,V curves for higher Cu coverages revealed that this element continues to grow bilayerwise, thereby retaining the Re hcp morphology. Ag, in contrast to Cu and Au, happens not to grow as homogeneously, and the TPD data suggest that Ag films exhibit the so-called simultaneous-multilayer (SM) growth mode. The following analysis of the sub-bilayer coverage range shows that the three systems exhibit considerable differences. While Cu, having a negative lattice misfit compared to Re, shows no long-range ordered superstructures, Ag and Au with a similar positive misfit form a couple of such phases. Ag features both a (1 x 4) phase, stable at ambient temperatures, that upon heating transforms into a c(2 x 2) phase that only exists at elevated temperatures. The structure

  1. The effect of van der Waal's gap expansions on the surface electronic structure of layered topological insulators

    International Nuclear Information System (INIS)

    Eremeev, S V; Vergniory, M G; Chulkov, E V; Menshchikova, T V; Shaposhnikov, A A

    2012-01-01

    On the basis of relativistic ab initio calculations, we show that an expansion of van der Waal's (vdW) spacings in layered topological insulators caused by intercalation of deposited atoms, leads to the simultaneous emergence of parabolic and M-shaped two-dimensional electron gas (2DEG) bands as well as Rashba-splitting of the former states. The expansion of vdW spacings and the emergence of the 2DEG states localized in the (sub)surface region are also accompanied by a relocation of the topological surface state to the lower quintuple layers, that can explain the absence of inter-band scattering found experimentally. (paper)

  2. 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.

  3. Surface structures of normal paraffins and cyclohexane monolayers and thin crystals grown on the (111) crystal face of platinum. A low-energy electron diffraction study

    International Nuclear Information System (INIS)

    Firment, L.E.; Somorjai, G.A.

    1977-01-01

    The surfaces of the normal paraffins (C 3 --C 8 ) and cyclohexane have been studied using low-energy electron diffraction (LEED). The samples were prepared by vapor deposition on the (111) face of a platinum single crystal in ultrahigh vacuum, and were studied both as thick films and as adsorbed monolayers. These molecules form ordered monolayers on the clean metal surface in the temperature range 100--220 K and at a vapor flux corresponding to 10 -7 Torr. In the adsorbed monolayers of the normal paraffins (C 4 --C 8 ), the molecules lie with their chain axes parallel to the Pt surface and Pt[110]. The paraffin monolayer structures undergo order--disorder transitions as a function of temperature. Multilayers condensed upon the ordered monolayers maintained the same orientation and packing as found in the monolayers. The surface structures of the growing organic crystals do not corresond to planes in their reported bulk crystal structures and are evidence for epitaxial growth of pseudomorphic crystal forms. Multilayers of n-octane and n-heptane condensed upon disordered monolayers have also grown with the (001) plane of the triclinic bulk crystal structures parallel to the surface. n-Butane has three monolayer structures on Pt(111) and one of the three is maintained during growth of the crystal. Cyclohexane forms an ordered monolayer, upon which a multilayer of cyclohexane grows exhibiting the (001) surface orientation of the monoclinic bulk crystal structure. Surface structures of saturated hydrocarbons are found to be very susceptible to electron beam induced damage. Surface charging interferes with LEED only at sample thicknesses greater than 200 A

  4. 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.

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

    International Nuclear Information System (INIS)

    Sasani, Alireza; Baktash, Ardeshir; Mirabbaszadeh, Kavoos; Khoshnevisan, Bahram

    2016-01-01

    Highlights: • Formation energy of Mg and Mg-Nb co-doped TiO_2 anatase surface (101) is studied. • Effect of Mg defect to the TiO_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_2 anatase hosting these defects are studied. - Abstract: In this paper, by using density functional theory, Mg and Nb-Mg co-doping of TiO_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_2 surface on dye-sensitized solar cells are investigated. In this study, it is shown that the Nb-Mg co-doping could increase J_S_C of the surface while slightly decreasing V_O_C compared to Mg doped surface, which might result in an increase in efficiency of the DSSCs compared to Nb or Mg doped surfaces.

  6. 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.

  7. Studies of the surface structures of molecular crystals and of adsorbed molecular monolayers on the (111) crystal faces of platinum and silver by low-energy electron diffraction

    International Nuclear Information System (INIS)

    Firment, L.E.

    1977-01-01

    The structures of molecular crystal surfaces were investigated for the first time by the use of low-energy electron diffraction (LEED). The experimental results from a variety of molecular crystals were examined and compared as a first step towards understanding the properties of these surfaces on a microscopic level. The method of sample preparation employed, vapor deposition onto metal single-crystal substrates at low temperatures in ultrahigh vacuum, allowed concurrent study of the structures of adsorbed monolayers on metal surfaces and of the growth processes of molecular films on metal substrates. The systems investigated were ice, ammonia, naphthalene, benzene, the n-paraffins (C 3 to C 8 ), cyclohexane, trioxane, acetic acid, propionic acid, methanol, and methylamine adsorbed and condensed on both Pt(111) and Ag(111) surfaces. Electron-beam-induced damage of the molecular surfaces was observed after electron exposures of 10 -4 A sec cm -2 at 20 eV. Aromatic molecular crystal samples were more resistant to damage than samples of saturated molecules. The quality and orientation of the grown molecular crystal films were influenced by substrate preparation and growth conditions. Forty ordered monolayer structures were observed. 110 figures, 22 tables, 162 references

  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

    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...... 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...

  9. Electronic structure of silicene

    International Nuclear Information System (INIS)

    Voon, L. C. Lew Yan

    2015-01-01

    In this topical review, we discuss the electronic structure of free-standing silicene by comparing results obtained using different theoretical methods. Silicene is a single atomic layer of silicon similar to graphene. The interest in silicene is the same as for graphene, in being two-dimensional and possessing a Dirac cone. One advantage of silicene is due to its compatibility with current silicon electronics. Both empirical and first-principles techniques have been used to study the electronic properties of silicene. We will provide a brief overview of the parameter space for first-principles calculations. However, since the theory is standard, no extensive discussion will be included. Instead, we will emphasize what empirical methods can provide to such investigations and the current state of these theories. Finally, we will review the properties computed using both types of theories for free-standing silicene, with emphasis on areas where we have contributed. Comparisons to graphene is provided throughout. (topical review)

  10. Electronic band structure

    International Nuclear Information System (INIS)

    Grosso, G.

    1986-01-01

    The aim of this chapter is to present, in detail, some theoretical methods used to calculate electronic band structures in crystals. The basic strategies employed to attack the problem of electronic-structure calculations are presented. Successive sections present the basic formulations of the tight-binding, orthogonalized-plane-wave, Green'sfunction, and pseudopotential methods with a discussion of their application to perfect solids. Exemplifications in the case of a few selected problems provide further insight by the author into the physical aspects of the different methods and are a guide to the use of their mathematical techniques. A discussion is offered of completely a priori Hartree-Fock calculations and attempts to extend them. Special aspects of the different methods are also discussed in light of recently published related work

  11. Inelastic electron scattering from surfaces

    International Nuclear Information System (INIS)

    Tong, S.Y.; Mills, D.L.

    1992-01-01

    This report contains highlights of accomplishments of the past year, for the University of California, Irvine and the University of Wisconsin, Milwaukee collaboration on surface excitations, and their interactions with low energy electrons. In addition, we present a summary of future research to be carried out in the coming grant year

  12. Fabrication of large area plasmonic nanoparticle grating structure on silver halide based transmission electron microscope film and its application as a surface enhanced Raman spectroscopy substrate

    International Nuclear Information System (INIS)

    Sudheer,; Tiwari, P.; Singh, M. N.; Sinha, A. K.; Rai, V. N.; Srivastava, A. K.; Bhartiya, S.; Mukherjee, C.

    2015-01-01

    The plasmonic responses of silver nanoparticle grating structures of different periods made on silver halide based electron microscope film are investigated. Raster scan of the conventional scanning electron microscope (SEM) is used to carry out electron beam lithography for fabricating the plasmonic nanoparticle grating (PNG) structures. Morphological characterization of the PNG structures, carried out by the SEM and the atomic force microscope, indicates that the depth of the groove decreases with a decrease in the grating period. Elemental characterization performed by the energy dispersive spectroscopy and the x-ray diffraction shows the presence of nanoparticles of silver in the PNG grating. The optical characterization of the gratings shows that the localized surface plasmon resonance peak shifts from 366 to 378 nm and broadens with a decrease in grating period from 10 to 2.5 μm. The surface enhanced Raman spectroscopy of the Rhodamine-6G dye coated PNG structure shows the maximum enhancement by two orders of magnitude in comparison to the randomly distributed silver nanoparticles having similar size and shape as the PNG structure

  13. Effect of template-induced surface species on electronic structure and photocatalytic activity of g-C{sub 3}N{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Yu; Guo, Xiaojuan; Bo, Xiangkun; Wang, Yongzheng [Key Lab of Mesoscopic Chemistry MOE, School of Chemistry & Chemical Engineering, Nanjing University, Nanjing 210023 (China); Guo, Xiangke [Key Lab of Mesoscopic Chemistry MOE, School of Chemistry & Chemical Engineering, Nanjing University, Nanjing 210023 (China); Hubei Key Laboratory for Processing and Application of Catalytic Materials, Huanggang Normal University, Huanggang 438000 (China); Xie, Mingjiang, E-mail: xiemingjiang@hotmail.com [Key Lab of Mesoscopic Chemistry MOE, School of Chemistry & Chemical Engineering, Nanjing University, Nanjing 210023 (China); Guo, Xuefeng, E-mail: guoxf@nju.edu.cn [Key Lab of Mesoscopic Chemistry MOE, School of Chemistry & Chemical Engineering, Nanjing University, Nanjing 210023 (China); Hubei Key Laboratory for Processing and Application of Catalytic Materials, Huanggang Normal University, Huanggang 438000 (China)

    2017-02-28

    Highlights: • The effect of template on the surface chemistry of g-C{sub 3}N{sub 4} were investigated. • Template induces more non-graphitic species (sp{sup 3}−C−C− and −NH{sub x}) on g-C{sub 3}N{sub 4}. • Non-graphitic species influence electronic structure and performance of g-C{sub 3}N{sub 4}. - Abstract: In view of the fact that the photocatalytic activity of graphitic carbon nitride (g-C{sub 3}N{sub 4}) is greatly influenced by its electronic structure, herein, effect of templates induced surface species variation on the electronic structure and photocatalytic activity of the templated g-C{sub 3}N{sub 4} was investigated. By mixing the precursor of cyanamide with different templates (SiO{sub 2}, Al{sub 2}O{sub 3} and template-free) in the preparation of graphitic carbon nitride (g-C{sub 3}N{sub 4}), carbon nitrides with different surface species were obtained. The obtained carbon nitride (g-C{sub 3}N{sub 4}-Si) templated by SiO{sub 2} nanoparticles exhibits enlarged band gap (3.26 eV) and enhanced photo-degradation ability towards Methyl Orange (MO) compared to that of bulk g-C{sub 3}N{sub 4} (2.67 eV) synthesized from direct condensation/carbonization of melamine and Al{sub 2}O{sub 3}-templated g-C{sub 3}N{sub 4}-Al (2.76 eV). Detailed characterizations confirm that the introduction of templates in the synthesis process resulted in more non-graphitic species (sp{sup 3}−C−C− and −NH{sub x}) on the surface of the derived carbon nitrides, exerting remarkable effect on the electronic structure and photocatalytic performance.

  14. Electron curing of surface coatings

    International Nuclear Information System (INIS)

    Nablo, S.V.

    1974-01-01

    The technical development of electron curing of surface coatings has received great impetus since 1970 from dramatic changes in the economics of the conventional thermal process. The most important of these changes are reviewed, including: the Clear Air Act, increasing cost and restrictive allocation of energy, decreased availability and increased costs of solvents, competitive pressure for higher line productivity. The principles of free-radical initiated curing as they pertain to industrial coatings are reviewed. Although such electron initiated processes have been under active development for at least two decades, high volume production applications on an industrial scale have only recently appeared. These installations are surveyed with emphasis on the developments in machinery and coatings which have made this possible. The most significant economic advantages of electron curing are presented. In particular, the ability of electron curing to eliminate substrate damage and to eliminate the curing station (oven) as the pacing element for most industrial surface coating curing applications is discussed. Examples of several new processes of particular interest in the textile industry are reviewed, including the curing of transfer cast urethane films, flock adhesives, and graftable surface finishes

  15. Characterization of the Fermi surface of BEDT-TTF4[Hg2Cl6].PhCl by electronic band structure calculations

    International Nuclear Information System (INIS)

    Veiros, L.F.; Canadell, E.

    1994-01-01

    Tight-binding band structure calculations for the room temperature structure of BEDT-TTF 4 [Hg 2 Cl 6 ]-PhCl show the existence of closed electron and hole Fermi surfaces, in agreement with the 2D metallic conductivity of this salt. It is shown that these closed Fermi surfaces result from the hybridization of two hidden 1D Fermi surfaces. However, our study also shows that a transition associated with either a usual or a hidden nesting type mechanism is unlikely. This explains why this salt retains its metallic properties without any resistivity anomaly down to 1.3 K. Our study suggests that BEDT-TTF 4 [Hg 2 Cl 6 ]-PhCl is somewhat anisotropic 2D semimetal and should exhibit Shubnikov-de Haas oscillations corresponding to a cross-sectional area of approximately 13% of the first Brillouin zone. (orig.)

  16. Surface structure of Bi2Sr2CaCu2O(8+delta) high-temperature superconductors studied using low-energy electron diffraction

    Science.gov (United States)

    Lindberg, P. A. P.; Shen, Z.-X.; Wells, B. O.; Mitzi, D. B.; Lindau, I.

    1988-12-01

    The surface structure of Bi2Sr2CaCu2O(8+delta) has been studied using low-energy electron diffraction (LEED). Sharp diffraction spots indicative of a well-ordered surface are observed. The LEED patterns unequivocally show that this type of material preferentially cleaves along the a-b planes of the nearly tetragonal unit cell. A superstructure extending along one of the axes in the a-b plane (b) is found to have a periodicity of 27 + or - 0.5 A, in good agreement with earlier studies of the three-dimensional crystal structure. The superstructure at the surface is nonlocal in character and reflects the long-range superlattice of the bulk along the b axis. Intensity modulations of the diffraction spots oriented along the b axis are also reported and discussed in terms of the cell dimension of the unit cell along the b axis.

  17. Surface structure of Bi2Sr2CaCu2O/sub 8+//sub δ high-temperature superconductors studied using low-energy electron diffraction

    International Nuclear Information System (INIS)

    Lindberg, P.A.P.; Shen, Z.; Wells, B.O.; Mitzi, D.B.; Lindau, I.; Spicer, W.E.; Kapitulnik, A.

    1988-01-01

    The surface structure of Bi 2 Sr 2 CaCu 2 O/sub 8+//sub δ has been studied using low-energy electron diffraction (LEED). Sharp diffraction spots indicative of a well-ordered surface are observed. The LEED patterns unequivocally show that this type of material preferentially cleaves along the a-b planes of the nearly tetragonal unit cell. A superstructure extending along one of the axes in the a-b plane (b) is found to have a periodicity of 27 +- 0.5 A, in good agreement with earlier studies of the three-dimensional crystal structure. We conclude that the superstructure at the surface is nonlocal in character and reflects the long-range superlattice of the bulk along the b axis. Intensity modulations of the diffraction spots oriented along the b axis are also reported and discussed in terms of the cell dimension of the unit cell along the b axis

  18. 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.

  19. A Study of the Surface Structure of Polymorphic Graphene and Other Two-Dimensional Materials for Use in Novel Electronics and Organic Photovoltaics

    Science.gov (United States)

    Grady, Maxwell

    For some time there has been interest in the fundamental physical properties of low- dimensional material systems. The discovery of graphene as a stable two-dimensional form of solid carbon lead to an exponential increase in research in two-dimensional and other re- duced dimensional systems. It is now known that there is a wide range of materials which are stable in two-dimensional form. These materials span a large configuration space of struc- tural, mechanical, and electronic properties, which results in the potential to create novel electronic devices from nano-scale heterostructures with exactly tailored device properties. Understanding the material properties at the nanoscale level requires specialized tools to probe materials with atomic precision. Here I present the growth and analysis of a novel graphene-ruthenium system which exhibits unique polymorphism in its surface structure, hereby referred to as polymorphic graphene. Scanning Tunneling Microscopy (STM) investigations of the polymorphic graphene surface reveal a periodically rippled structure with a vast array of domains, each exhibiting xvia unique moire period. The majority of moire domains found in this polymorphic graphene system are previously unreported in past studies of the structure of graphene on ruthenium. To better understand many of the structural properties of this system, characterization methods beyond those available at the UNH surface science lab are employed. Further investigation using Low Energy Electron Microscopy (LEEM) has been carried out at Sandia National Laboratory's Center for Integrated Nanotechnology and the Brookhaven National Laboratory Center for Functional Nanomaterials. To aid in analysis of the LEEM data, I have developed an open source software package to automate extraction of electron reflectivity curves from real space and reciprocal space data sets. This software has been used in the study of numerous other two-dimensional materials beyond graphene. When

  20. Electronic structure of metal clusters

    International Nuclear Information System (INIS)

    Wertheim, G.K.

    1989-01-01

    Photoemission spectra of valence electrons in metal clusters, together with threshold ionization potential measurements, provide a coherent picture of the development of the electronic structure from the isolated atom to the large metallic cluster. An insulator-metal transition occurs at an intermediate cluster size, which serves to define the boundary between small and large clusters. Although the outer electrons may be delocalized over the entire cluster, a small cluster remains insulating until the density of states near the Fermi level exceeds 1/kT. In large clusters, with increasing cluster size, the band structure approaches that of the bulk metal. However, the bands remain significantly narrowed even in a 1000-atom cluster, giving an indication of the importance of long-range order. The core-electron binding-energy shifts of supported metal clusters depend on changes in the band structure in the initial state, as well as on various final-state effects, including changes in core hole screening and the coulomb energy of the final-state charge. For cluster supported on amorphous carbon, this macroscopic coulomb shift is often dominant, as evidenced by the parallel shifts of the core-electron binding energy and the Fermi edge. Auger data confirm that final-state effects dominate in cluster of Sn and some other metals. Surface atom core-level shifts provide a valuable guide to the contributions of initial-state changes in band structure to cluster core-electron binding energy shifts, especially for Au and Pt. The available data indicate that the shift observed in supported, metallic clusters arise largely from the charge left on the cluster by photoemission. As the metal-insulator transition is approached from above, metallic screening is suppressed and the shift is determined by the local environment. (orig.)

  1. The effects of surface bond relaxation on electronic structure of Sb{sub 2}Te{sub 3} nano-films by first-principles calculation

    Energy Technology Data Exchange (ETDEWEB)

    Li, C., E-mail: canli1983@gmail.com; Zhao, Y. F.; Fu, C. X.; Gong, Y. Y. [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China); Chi, B. Q. [College of Modem Science and Technology, Jiliang University, Hangzhou, 310018 (China); Sun, C. Q. [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China); School of Electrical and Electronic Engineering, Nanyang Technological University, 639798 (Singapore)

    2014-10-15

    The effects of vertical compressive stress on Sb{sub 2}Te{sub 3} nano-films have been investigated by the first principles calculation, including stability, electronic structure, crystal structure, and bond order. It is found that the band gap of nano-film is sensitive to the stress in Sb{sub 2}Te{sub 3} nano-film and the critical thickness increases under compressive stress. The band gap and band order of Sb{sub 2}Te{sub 3} film has been affected collectively by the surface and internal crystal structures, the contraction ratio between surface bond length of nano-film and the corresponding bond length of bulk decides the band order of Sb{sub 2}Te{sub 3} film.

  2. The electronic structures of solids

    CERN Document Server

    Coles, B R

    2013-01-01

    The Electronic Structures of Solids aims to provide students of solid state physics with the essential concepts they will need in considering properties of solids that depend on their electronic structures and idea of the electronic character of particular materials and groups of materials. The book first discusses the electronic structure of atoms, including hydrogen atom and many-electron atom. The text also underscores bonding between atoms and electrons in metals. Discussions focus on bonding energies and structures in the solid elements, eigenstates of free-electron gas, and electrical co

  3. The Adsorption Geometry and Electronic Structure of Organic Dye Molecule on TiO2(101 Surface from First Principles Calculations

    Directory of Open Access Journals (Sweden)

    Niu Mang

    2017-01-01

    Full Text Available Using density functional theory (DFT, we have investigated the structural and electronic properties of dye-sensitized solar cells (DSSCs comprised of I-doped anatase TiO2(101 surface sensitized with NKX-2554 dye. The calculation results indicate that the cyanoacrylic acid anchoring group in NKX-2554 has a strong binding to the TiO2(101 surface. The dissociative and bidentate bridging type was found to be the most favorable adsorption configuration. On the other hand, the incorporations of I dopant can reduce the band gap of TiO2 photoanode and improve the of NKX-2554 dye, which can improve the visible-light absorption of anatase TiO2 and can also facilitate the electron injection from the dye molecule to the TiO2 substrate. As a result, the I doping can significantly enhance the incident photon-to-current conversion efficiency (IPCE of DSSCs.

  4. Selective detection of Fe and Mn species at mineral surfaces in weathered granite by conversion electron yield X-ray absorption fine structure

    International Nuclear Information System (INIS)

    Itai, Takaaki; Takahashi, Yoshio; Uruga, Tomoya; Tanida, Hajime; Iida, Atsuo

    2008-01-01

    A new method for the speciation of Fe and Mn at mineral surfaces is proposed using X-ray absorption fine structure in conversion electron yield mode (CEY-XAFS). This method generally reflects information on the species at the sub-μm scale from the particle surface due to the limited escape depth of the inelastic Auger electron. The surface sensitivity of this method was assessed by experiments on two samples of granite showing different degrees of weathering. The XANES spectra of the Fe-K and Mn-K edge clearly gave different information for CEY and fluorescence (FL) modes. These XANES spectra of Fe and Mn show a good fit upon application of least-squares fitting using ferrihydrite/MnO 2 and biotite as the end members. The XANES spectra collected by CEY mode provided more selective information on the secondary phases which are probably present at the mineral surfaces. In particular, CEY-XANES spectra of Mn indicated the presence of Mn oxide in unweathered granite despite a very small contribution of Mn oxide being indicated by FL-XANES and selective chemical-extraction analyses. Manganese oxide could not be detected by micro-beam XANES (beam size: 5 x 5 μm 2 ) in unweathered granite, suggesting that Mn oxide thinly and ubiquitously coats mineral surface at a sub-μm scale. This information is important, since Mn oxide can be the host for various trace elements. CEY-XAFS can prove to be a powerful tool as a highly sensitive surface speciation method. Combination of CEY and FL-XAFS will help identify minor phases that form at mineral surfaces, but identification of Fe and Mn oxides at mineral surfaces is critical to understand the migration of trace elements in water-rock interaction

  5. Selective detection of Fe and Mn species at mineral surfaces in weathered granite by conversion electron yield X-ray absorption fine structure

    Energy Technology Data Exchange (ETDEWEB)

    Itai, Takaaki [Department of Earth and Planetary Systems Science, Hiroshima University, Kagamiyama, Higashi-Hiroshima, Hiroshima 739-8526 (Japan)], E-mail: itai-epss@hiroshima-u.ac.jp; Takahashi, Yoshio [Department of Earth and Planetary Systems Science, Hiroshima University, Kagamiyama, Higashi-Hiroshima, Hiroshima 739-8526 (Japan); Uruga, Tomoya; Tanida, Hajime [Japan Synchrotron Radiation Research Institute, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Iida, Atsuo [Photon Factory, National Laboratory for High Energy Physics, O-ho, Tsukuba, Ibaraki 305 (Japan)

    2008-09-15

    A new method for the speciation of Fe and Mn at mineral surfaces is proposed using X-ray absorption fine structure in conversion electron yield mode (CEY-XAFS). This method generally reflects information on the species at the sub-{mu}m scale from the particle surface due to the limited escape depth of the inelastic Auger electron. The surface sensitivity of this method was assessed by experiments on two samples of granite showing different degrees of weathering. The XANES spectra of the Fe-K and Mn-K edge clearly gave different information for CEY and fluorescence (FL) modes. These XANES spectra of Fe and Mn show a good fit upon application of least-squares fitting using ferrihydrite/MnO{sub 2} and biotite as the end members. The XANES spectra collected by CEY mode provided more selective information on the secondary phases which are probably present at the mineral surfaces. In particular, CEY-XANES spectra of Mn indicated the presence of Mn oxide in unweathered granite despite a very small contribution of Mn oxide being indicated by FL-XANES and selective chemical-extraction analyses. Manganese oxide could not be detected by micro-beam XANES (beam size: 5 x 5 {mu}m{sup 2}) in unweathered granite, suggesting that Mn oxide thinly and ubiquitously coats mineral surface at a sub-{mu}m scale. This information is important, since Mn oxide can be the host for various trace elements. CEY-XAFS can prove to be a powerful tool as a highly sensitive surface speciation method. Combination of CEY and FL-XAFS will help identify minor phases that form at mineral surfaces, but identification of Fe and Mn oxides at mineral surfaces is critical to understand the migration of trace elements in water-rock interaction.

  6. Structure determination of the ordered (2 × 1) phase of NiSi surface alloy on Ni(111) using low-energy electron diffraction

    Science.gov (United States)

    Sazzadur Rahman, Md.; Amirul Islam, Md.; Saha, Bidyut Baran; Nakagawa, Takeshi; Mizuno, Seigi

    2015-12-01

    The (2 × 1) structure of the two-dimensional nickel silicide surface alloy on Ni(111) was investigated using quantitative low-energy electron diffraction analysis. The unit cell of the determined silicide structure contains one Si and one Ni atom, corresponding to a chemical formula of NiSi. The Si atoms adopt substitutional face-centered cubic hollow sites on the Ni(111) substrate. The Ni-Si bond lengths were determined to be 2.37 and 2.34 Å. Both the alloy surface and the underlying first layers of Ni atoms exhibit slight corrugation. The Ni-Si interlayer distance is smaller than the Ni-Ni interlayer distance, which indicates that Si atoms and underlying Ni atoms strongly interact.

  7. Surface morphology of Al0.3Ga0.7N/Al2O3-high electron mobility transistor structure.

    Science.gov (United States)

    Cörekçi, S; Usanmaz, D; Tekeli, Z; Cakmak, M; Ozçelik, S; Ozbay, E

    2008-02-01

    We present surface properties of buffer films (AIN and GaN) and Al0.3Gao.zN/Al2O3-High Electron Mobility Transistor (HEMT) structures with/without AIN interlayer grown on High Temperature (HT)-AIN buffer/Al2O3 substrate and Al2O3 substrate. We have found that the GaN surface morphology is step-flow in character and the density of dislocations was about 10(8)-10(9) cm(-2). The AFM measurements also exhibited that the presence of atomic steps with large lateral step dimension and the surface of samples was smooth. The lateral step sizes are in the range of 100-250 nm. The typical rms values of HEMT structures were found as 0.27, 0.30, and 0.70 nm. HT-AIN buffer layer can have a significant impact on the surface morphology of Al0.3Ga0.7N/Al2O3-HEMT structures.

  8. 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.

  9. Spin polarized electrons in surface science

    International Nuclear Information System (INIS)

    Siegmann, H.C.

    1983-01-01

    The potentialities of spin-polarised electron beams as a probe of surface magnetic properties are outlined. Elastic as well as inelastic scattering of electrons from solid surfaces are considered. (G.Q.)

  10. Electrons on the surface of liquid helium

    International Nuclear Information System (INIS)

    Lambert, D.K.

    1979-05-01

    Spectroscopic techniques were used to study transitions of electrons between bound states in the potential well near a helium surface. The charge density distribution of electrons on the surface was independently obtained from electrical measurements. From the measurements, information was obtained both about the interaction of the bound state electrons with the surface of liquid helium and about local disorder in the positions of electrons on the surface

  11. Photoelectric effect in surface-barrier structures

    International Nuclear Information System (INIS)

    Kononenko, V.K.; Tupenevich, P.A.

    1985-08-01

    Deviations from the Fowler law were observed when investigating photoelectric emission in p-type ZnTe surface-barrier structures. The revealed peculiarities of the structure photosensitivity spectrum are explained by the electron transitions involving surface states at the metal-semiconductor interface. (author)

  12. Surface electronic structure-catalytic activity correlation of partially reduced molybdenum oxide(s) for the isomerization of light alkenes and alkanes

    International Nuclear Information System (INIS)

    Al-Kandari, S; Al-Kandari, H; Al-Kharafi, F; Katrib, A

    2008-01-01

    Catalytic activity-surface electronic structure correlation was carried out using surface XPS-UPS techniques. In situ reduction by hydrogen, were carried out at similar experimental conditions to those employed for the catalytic reactions. In the case of MoO 3 deposited on TiO 2 , the reduction to MoO 2 state with the bifunctional MoO 2 (H x ) ac phase on its surface starts at 573 K and reaches a stable state at temperatures between 653-673 K. In the case of alumina support, a strong metal-support interaction takes place during the catalyst preparation, leading to Al 2 (MoO 4 ) 3 complex formation as characterized by XRD. The reduction process(s) of this complex by hydrogen as a function of temperature is different from what is observed in the case of titania support. The changes in the chemical structure of the sample surface in both systems were tested for the catalytic reactions of 1-pentene and n-pentane

  13. Distinct effects of Cr bulk doping and surface deposition on the chemical environment and electronic structure of the topological insulator Bi{sub 2}Se{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Yilmaz, Turgut, E-mail: yilmaz@phys.uconn.edu [Department of Physics, University of Connecticut, Storrs, CT 06269 (United States); Hines, William [Department of Physics, University of Connecticut, Storrs, CT 06269 (United States); Sun, Fu-Chang [Department of Materials Science and Engineering, University of Connecticut, Storrs, CT 06269 (United States); Pletikosić, Ivo [Department of Physics, Princeton University, Princeton, NJ 08544 (United States); Budnick, Joseph [Department of Physics, University of Connecticut, Storrs, CT 06269 (United States); Valla, Tonica [Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY 11973 (United States); Sinkovic, Boris [Department of Physics, University of Connecticut, Storrs, CT 06269 (United States)

    2017-06-15

    Highlights: • Cr doping into the bulk of Bi{sub 2}Se{sub 3} opens an energy gap at the Dirac point which is observable in the non-magnetic state. • Cr surface deposition does not lead to open an energy gap at the Dirac point of Bi{sub 2}Se{sub 3}. • Formation of two distinct Bi and Cr core level peaks was observed upon the deposition of Cr on the surface of Bi{sub 2}Se{sub 3}. - Abstract: In this report, it is shown that Cr doped into the bulk and Cr deposited on the surface of Bi{sub 2}Se{sub 3} films produced by molecular beam epitaxy (MBE) have strikingly different effects on both the electronic structure and chemical environment. Angle resolved photoemission spectroscopy (ARPES) shows that Cr doped into the bulk opens a surface state energy gap which can be seen at room temperature; much higher than the measured ferromagnetic transition temperature of ≈10 K. On the other hand, similar ARPES measurements show that the surface states remain gapless down to 15 K for films with Cr surface deposition. In addition, core-level photoemission spectroscopy of the Bi 5d, Se 3d, and Cr 3p core levels show distinct differences in the chemical environment for the two methods of Cr introduction. Surface deposition of Cr results in the formation of shoulders on the lower binding energy side for the Bi 5d peaks and two distinct Cr 3p peaks indicative of two Cr sites. These striking differences suggests an interesting possibility that better control of doping at only near surface region may offer a path to quantum anomalous Hall states at higher temperatures than reported in the literature.

  14. Conformational analysis of an acyclic tetrapeptide: ab-initio structure determination from X-ray powder diffraction, Hirshfeld surface analysis and electronic structure.

    Science.gov (United States)

    Das, Uday; Naskar, Jishu; Mukherjee, Alok Kumar

    2015-12-01

    A terminally protected acyclic tetrapeptide has been synthesized, and the crystal structure of its hydrated form, Boc-Tyr-Aib-Tyr-Ile-OMe·2H2O (1), has been determined directly from powder X-ray diffraction data. The backbone conformation of tetrapeptide (1) exhibiting two consecutive β-turns is stabilized by two 4 → 1 intramolecular N-H · · · O hydrogen bonds. In the crystalline state, the tetrapeptide molecules are assembled through water-mediated O-H · · · O hydrogen bonds to form two-dimensional molecular sheets, which are further linked by intermolecular C-H · · · O hydrogen bonds into a three-dimensional supramolecular framework. The molecular electrostatic potential (MEP) surface of (1) has been used to supplement the crystallographic observations. The nature of intermolecular interactions in (1) has been analyzed quantitatively through the Hirshfeld surface and two-dimensional fingerprint plot. The DFT optimized molecular geometry of (1) agrees closely with that obtained from the X-ray structure analysis. The present structure analysis of Boc-Tyr-Aib-Tyr-Ile-OMe·2H2 O (1) represents a case where ab-initio crystal structure of an acyclic tetrapeptide with considerable molecular flexibility has been accomplished from laboratory X-ray powder diffraction data. Copyright © 2015 European Peptide Society and John Wiley & Sons, Ltd.

  15. 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.

  16. Electronic structure of semiconductor interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Herman, F

    1983-02-01

    The study of semiconductor interfaces is one of the most active and exciting areas of current semiconductor research. Because interfaces play a vital role in modern semiconductor technology (integrated circuits, heterojunction lasers, solar cells, infrared detectors, etc.), there is a strong incentive to understand interface properties at a fundamental level and advance existing technology thereby. At the same time, technological advances such as molecular beam epitaxy have paved the way for the fabrication of semiconductor heterojunctions and superlattices of novel design which exhibit unusual electronic, optical, and magnetic properties and offer unique opportunities for fundamental scientific research. A general perspective on this subject is offered treating such topics as the atomic and electronic structure of semiconductor surfaces and interfaces; oxidation and oxide layers; semiconductor heterojunctions and superlattices; rectifying metal-semiconductor contacts; and interface reactions. Recent progress is emphasized and some future directions are indicated. In addition, the role that large-scale scientific computation has played in furthering our theoretical understanding of semiconductor surfaces and interfaces is discussed. Finally, the nature of theoretical models, and the role they play in describing the physical world is considered.

  17. Electronic structure of semiconductor interfaces

    International Nuclear Information System (INIS)

    Herman, F.

    1983-01-01

    The study of semiconductor interfaces is one of the most active and exciting areas of current semiconductor research. Because interfaces play a vital role in modern semiconductor technology (integrated circuits, heterojunction lasers, solar cells, infrared detectors, etc.), there is a strong incentive to understand interface properties at a fundamental level and advance existing technology thereby. At the same time, technological advances such as molecular beam epitaxy have paved the way for the fabrication of semiconductor heterojunctions and superlattices of novel design which exhibit unusual electronic, optical, and magnetic properties and offer unique opportunities for fundamental scientific research. A general perspective on this subject is offered treating such topics as the atomic and electronic structure of semiconductor surfaces and interfaces; oxidation and oxide layers; semiconductor heterojunctions and superlattices; rectifying metal-semiconductor contacts; and interface reactions. Recent progress is emphasized and some future directions are indicated. In addition, the role that large-scale scientific computation has played in furthering our theoretical understanding of semiconductor surfaces and interfaces is discussed. Finally, the nature of theoretical models, and the role they play in describing the physical world is considered. (Author) [pt

  18. Study of the modes of adsorption and electronic structure of hydrogen peroxide and ethanol over TiO2 rutile (110) surface within the context of water splitting

    Science.gov (United States)

    Alghamdi, H.; Idriss, H.

    2018-03-01

    While photocatalytic water splitting over many materials is favourable thermodynamically the kinetic of the reaction is very slow. One of the proposed reasons linked to the slow oxidation reaction rate is H2O2 formation as a reaction intermediate. Using Density Functional Theory (DFT) H2O2 is investigated on TiO2 rutile (110) surface to determine its most stable adsorption modes: molecular, (H)O(H)O - (a), partially dissociated, (H)OO - (a), and fully dissociated (a) - OO - (a). We then compare H2O2 interaction to that of a fast hole scavenger molecule, ethanol. Geometry, electronic structure, charge density difference and work function determination of both adsorbates are presented and compared using DFT with different functionals (PBE, PBE-D, PBE-U, and HSE + D). H2O2 is found to be strongly adsorbed on TiO2 rutile (110) surface with adsorption energies reaching 0.95 eV, comparable to that of ethanol (0.89 eV); using GGA PBE. The negative changes in the work function upon adsorption were found to be highest for molecular adsorption ( - 1.23 eV) and lowest for the fully dissociated mode ( - 0.54 eV) of H2O2. This may indicate that electrons flow from the surface to the adsorbate in order to make O(s)-H partially offset the overall magnitude of the oxygen lone pair interaction (of H2O2) with Ti4+ cations. Examination of the electronic structure through density of states (DOS) at the PBE level of computation, indicates that the H2O2 highest occupied molecular orbital (HOMO) level is not overlapping with oxygen atoms of TiO2 surface at any of its adsorption modes and at any of the computation methods. Some overlap is seen using the HSE + D computational method. On the other hand the dissociated mode of ethanol (ethoxides) does overlap with all computational methods used. The high adsorption energy and the absence of overlapping of the HOMO level of H2O2 with TiO2 rutile (110) surface may explain why water splitting is slow.

  19. On the electronic, structural, and thermodynamic properties of Au supported on α-Fe{sub 2}O{sub 3} surfaces and their interaction with CO

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Manh-Thuong, E-mail: manhth.nguyen@gmail.com; Gebauer, Ralph [The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, 34151 Trieste (Italy); Farnesi Camellone, Matteo, E-mail: mfarnesi@sissa.it [CNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche and SISSA Scuola Internazionale di Studi Superiori Avanzati, Via Bonomea 265, I-34136 Trieste (Italy)

    2015-07-21

    Extensive first principles calculations are carried out to investigate Au monomers and dimers supported on α-Fe{sub 2}O{sub 3}(0001) surfaces in terms of structure optimizations, electronic structure analyses, and ab initio thermodynamics calculations of surface phase diagrams. All computations rely on density functional theory in the generalized gradient approximation (Perdew-Burke-Ernzerhof (PBE)) and account for on-site Coulomb interactions via inclusion of a Hubbard correction (PBE+U). The relative stability of Au monomers/dimers on the stoichiometric termination of α-Fe{sub 2}O{sub 3}(0001) decorated with various vacancies (multiple oxygen vacancies, iron vacancy, and mixed iron-oxygen vacancies) has been computed as a function of the oxygen chemical potential. The charge rearrangement induced by Au at the oxide contact is analyzed in detail and discussed. On one hand, ab initio thermodynamics predicts that under O-rich conditions, structures obtained by replacing a surface Fe atom with a Au atom are thermodynamically stable over a wide range of temperatures. On the other hand, the complex of a CO molecule on a Au atom substituting surface Fe atoms is thermodynamically stable only in a much more narrow range of values of the O chemical potential under O-rich conditions. In the case of a Au dimer, under O-rich conditions, supported Au atoms at an O-Fe di-vacancy are more stable. However, upon CO adsorption, the complex of a CO molecule and 2 Au atoms located at a single Fe vacancy is more favorable.

  20. Surface-site-selective study of valence electronic structures of clean Si(100)-2x1 using Si-L23VV Auger electron-Si-2p photoelectron coincidence spectroscopy

    International Nuclear Information System (INIS)

    Kakiuchi, Takuhiro; Nagaoka, Shinichi; Hashimoto, Shogo; Fujita, Narihiko; Tanaka, Masatoshi; Mase, Kazuhiko

    2010-01-01

    Valence electronic structures of a clean Si(100)-2x1 surface are investigated in a surface-site-selective way using Si-L 23 VV Auger electron-Si-2p photoelectron coincidence spectroscopy. The Si-L 23 VV Auger electron spectra measured in coincidence with Si-2p photoelectrons emitted from the Si up-atoms or Si 2nd-layer of Si(100)-2x1 suggest that the position where the highest density of valence electronic states located in the vicinity of the Si up-atoms is shifted by 0.8 eV towards lower binding energy relative to that in the vicinity of the Si 2nd-layer. Furthermore, the valence band maximum in the vicinity of the Si up-atoms is indicated to be shifted by 0.1 eV towards lower binding energy relative to that in the vicinity of the Si 2nd-layer. These results are direct evidence of the transfer of negative charge from the Si 2nd-layer to the Si up-atoms. (author)

  1. Surface and bulk electronic structures of unintentionally and Mg-doped In0.7Ga0.3N epilayer by hard X-ray photoelectron spectroscopy

    Science.gov (United States)

    Imura, Masataka; Tsuda, Shunsuke; Takeda, Hiroyuki; Nagata, Takahiro; Banal, Ryan G.; Yoshikawa, Hideki; Yang, AnLi; Yamashita, Yoshiyuki; Kobayashi, Keisuke; Koide, Yasuo; Yamaguchi, Tomohiro; Kaneko, Masamitsu; Uematsu, Nao; Wang, Ke; Araki, Tsutomu; Nanishi, Yasushi

    2018-03-01

    The surface and bulk electronic structures of In0.7Ga0.3N epilayers are investigated by angle-resolved hard X-ray photoelectron spectroscopy (HX-PES) combined with soft X-PES. The unintentionally and Mg-doped In0.7Ga0.3N (u-In0.7Ga0.3N and In0.7Ga0.3N:Mg, respectively) epilayers are grown by radio-frequency plasma-assisted molecular beam epitaxy. Here three samples with different Mg concentrations ([Mg] = 0, 7 × 1019, and 4 × 1020 cm-3) are chosen for comparison. It is found that a large downward energy band bending exists in all samples due to the formation of a surface electron accumulation (SEA) layer. For u-In0.7Ga0.3N epilayer, band bending as large as 0.8 ± 0.05 eV occurs from bulk to surface. Judged from the valence band spectral edge and numerical analysis of energy band with a surface quantum well, the valence band maximum (VBM) with respect to Fermi energy (EF) level in the bulk is determined to be 1.22 ± 0.05 eV. In contrast, for In0.7Ga0.3N:Mg epilayers, the band bending increases and the VBM only in the bulk tends to shift toward the EF level owing to the Mg acceptor doping. Hence, the energy band is considered to exhibit a downward bending structure due to the coexistence of the n+ SEA layer and Mg-doped p layer formed in the bulk. When [Mg] changes from 7 × 1019 to 4 × 1020 cm-3, the peak split occurs in HX-PES spectra under the bulk sensitive condition. This result indicates that the energy band forms an anomalous downward bending structure with a singular point due to the generation of a thin depleted region at the n+ p interface. For In0.7Ga0.3N:Mg epilayers, the VBM in the bulk is assumed to be slightly lower than EF level within 0.1 eV.

  2. Impact on electronic structure of donor/acceptor blend in organic photovoltaics by decontamination of molybdenum-oxide surface

    Science.gov (United States)

    Ito, Yuta; Akaike, Kouki; Fukuda, Takeshi; Sato, Daisuke; Fuse, Takuya; Iwahashi, Takashi; Ouchi, Yukio; Kanai, Kaname

    2018-05-01

    Molybdenum oxide (MoOx) is widely used as the hole-transport layer in bulk-heterojunction organic photovoltaics (BHJ-OPVs). During the fabrication of solution-processed BHJ-OPVs on vacuum-deposited MoOx film, the film must be exposed to N2 atmosphere in a glove box, where the donor/acceptor blends are spin-coated from a mixed solution. Employing photoelectron spectroscopy, we reveal that the exposure of the MoOx film to such atmosphere contaminates the MoOx surface. Annealing the contaminated MoOx film at 160 °C for 5 min, prior to spin-coating the blend film, can partially remove the carbon and oxygen adsorbed on the MoOx surface during the exposure of MoOx. However, the contamination layer on the MoOx surface does not affect the energy-level alignment at the interface between MoOx and the donor/acceptor blend. Hence, significant improvement in the performance of BHJ-OPVs by mildly annealing the MoOx layer, which was previously reported, can be explained by the reduction of undesired contamination.

  3. Electronic structure of superlattices

    International Nuclear Information System (INIS)

    Altarelli, M.

    1987-01-01

    Calculations of electronic states in semiconductor superlattices are briefly reviewed, with emphasis on the envelope-function method and on comparison with experiments. The energy levels in presence of external magnetic fields are discussed and compared to magneto-optical experiments. (author) [pt

  4. Electron-phonon coupling at metal surfaces

    International Nuclear Information System (INIS)

    Hellsing, B.; Eiguren, A.; Chulkov, E.V.

    2002-01-01

    Chemical reactions at metal surfaces are influenced by inherent dissipative processes which involve energy transfer between the conduction electrons and the nuclear motion. We shall discuss how it is possible to model this electron-phonon coupling in order to estimate its importance. A relevant quantity for this investigation is the lifetime of surface-localized electron states. A surface state, quantum well state or surface image state is located in a surface-projected bandgap and becomes relatively sharp in energy. This makes a comparison between calculations and experimental data most attractive, with a possibility of resolving the origin of the lifetime broadening of electron states. To achieve more than an order of magnitude estimate we point out the importance of taking into account the phonon spectrum, electron surface state wavefunctions and screening of the electron-ion potential. (author)

  5. Epitaxial graphene electronic structure and transport

    International Nuclear Information System (INIS)

    De Heer, Walt A; Berger, Claire; Wu Xiaosong; Sprinkle, Mike; Hu Yike; Ruan Ming; First, Phillip N; Stroscio, Joseph A; Haddon, Robert; Piot, Benjamin; Faugeras, Clement; Potemski, Marek; Moon, Jeong-Sun

    2010-01-01

    Since its inception in 2001, the science and technology of epitaxial graphene on hexagonal silicon carbide has matured into a major international effort and is poised to become the first carbon electronics platform. A historical perspective is presented and the unique electronic properties of single and multilayered epitaxial graphenes on electronics grade silicon carbide are reviewed. Early results on transport and the field effect in Si-face grown graphene monolayers provided proof-of-principle demonstrations. Besides monolayer epitaxial graphene, attention is given to C-face grown multilayer graphene, which consists of electronically decoupled graphene sheets. Production, structure and electronic structure are reviewed. The electronic properties, interrogated using a wide variety of surface, electrical and optical probes, are discussed. An overview is given of recent developments of several device prototypes including resistance standards based on epitaxial graphene quantum Hall devices and new ultrahigh frequency analogue epitaxial graphene amplifiers.

  6. A facility for the analysis of the electronic structures of solids and their surfaces by synchrotron radiation photoelectron spectroscopy

    Science.gov (United States)

    Hoesch, M.; Kim, T. K.; Dudin, P.; Wang, H.; Scott, S.; Harris, P.; Patel, S.; Matthews, M.; Hawkins, D.; Alcock, S. G.; Richter, T.; Mudd, J. J.; Basham, M.; Pratt, L.; Leicester, P.; Longhi, E. C.; Tamai, A.; Baumberger, F.

    2017-01-01

    A synchrotron radiation beamline in the photon energy range of 18-240 eV and an electron spectroscopy end station have been constructed at the 3 GeV Diamond Light Source storage ring. The instrument features a variable polarisation undulator, a high resolution monochromator, a re-focussing system to form a beam spot of 50 × 50 μm2, and an end station for angle-resolved photoelectron spectroscopy (ARPES) including a 6-degrees-of-freedom cryogenic sample manipulator. The beamline design and its performance allow for a highly productive and precise use of the ARPES technique at an energy resolution of 10-15 meV for fast k-space mapping studies with a photon flux up to 2 ṡ 1013 ph/s and well below 3 meV for high resolution spectra.

  7. Ab initio electronic structure calculations for Mn linear chains deposited on CuN/Cu(001) surfaces

    International Nuclear Information System (INIS)

    Barral, Maria Andrea; Weht, Ruben; Lozano, Gustavo; Maria Llois, Ana

    2007-01-01

    In a recent experiment, scanning tunneling microscopy has been used to obtain a direct probe of the magnetic interaction in linear manganese chains arranged by atomic manipulation on thin insulating copper nitride islands grown on Cu(001). The local spin excitation spectra of these chains have been measured with inelastic electron tunneling spectroscopy. Analyzing the spectroscopic results with a Heisenberg Hamiltonian the interatomic coupling strength within the chains has been obtained. It has been found that the coupling strength depends on the deposition sites of the Mn atoms on the islands. In this contribution, we perform ab initio calculations for different arrangements of infinite Mn chains on CuN in order to understand the influence of the environment on the value of the magnetic interactions

  8. Electronic structure of alloys

    International Nuclear Information System (INIS)

    Ehrenreich, H.; Schwartz, L.M.

    1976-01-01

    The description of electronic properties of binary substitutional alloys within the single particle approximation is reviewed. Emphasis is placed on a didactic exposition of the equilibrium properties of the transport and magnetic properties of such alloys. Topics covered include: multiple scattering theory; the single band alloy; formal extensions of the theory; the alloy potential; realistic model state densities; the s-d model; and the muffin tin model. 43 figures, 3 tables, 151 references

  9. 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

  10. Electronics for Piezoelectric Smart Structures

    Science.gov (United States)

    Warkentin, D. J.; Tani, J.

    1997-01-01

    This paper briefly presents work addressing some of the basic considerations for the electronic components used in smart structures incorporating piezoelectric elements. After general remarks on the application of piezoelectric elements to the problem of structural vibration control, three main topics are described. Work to date on the development of techniques for embedding electronic components within structural parts is presented, followed by a description of the power flow and dissipation requirements of those components. Finally current work on the development of electronic circuits for use in an 'active wall' for acoustic noise is introduced.

  11. Electronic structure and electron dynamics at Si(100)

    Energy Technology Data Exchange (ETDEWEB)

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

    2005-02-01

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

  12. Auger electron spectroscopy of alloy surfaces

    International Nuclear Information System (INIS)

    Overbury, S.H.; Somorjai, G.A.

    1975-03-01

    Regular solution models are used to predict surface segregation of the constituent of lowest surface free energy in homogeneous multicomponent systems. Analysis of the Auger electron emission intensities from alloys yield the surface composition and the depth distribution of the composition near the surface. Auger Electron Spectroscopy (AES) studies of the surface composition of the Ag--Au and Pb--In systems have been carried out as a function of bulk composition and temperature. Although these alloys have very different regular solution parameters their surface compositions are predictable by the regular solution models. (U.S.)

  13. 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

  14. Electronic structure of silicon superlattices

    International Nuclear Information System (INIS)

    Krishnamurthy, S.; Moriarty, J.A.

    1984-01-01

    Utilizing a new complex-band-structure technique, the electronic structure of model Si-Si/sub 1-x/Ge/sub x/ and MOS superlattices has been obtained over a wide range of layer thickness d (11 less than or equal to d less than or equal to 110 A). For d greater than or equal to 44 A, it is found that these systems exhibit a direct fundamental band gap. Further calculations of band-edge effective masses and impurity scattering rates suggest the possibility of a band-structure-driven enhancement in electron mobility over bulk silicon

  15. Electronic structures of the YBa2Cu3O7-x surface and its modification by sputtering and adatoms of Ti and Cu

    Science.gov (United States)

    Meyer, H. M., III; Hill, D. M.; Wagener, T. J.; Gao, Y.; Weaver, J. H.; Capone, D. W., II; Goretta, K. C.

    1988-10-01

    We present x-ray and inverse photoemission results for fractured surfaces of YBa2Cu3O6.9 before and after surface modification by Ar ion bombardment and the deposition of adatoms of Ti and Cu. Representative results are compared for samples prepared in three different ways. Two of the sample types exhibit substantial emission from grain-boundary phases because of both intergranular and transgranular fracture; they produce results that are very similar to those presented thus far in the literature. A third type was nearly free of contamination and clearly showed spectral features characteristic of the superconductor. Comparison of these nearly contamination-free valence-band results to those for clean La1.85Sr0.15CuO4 shows remarkably similar x-ray photoemission spectroscopy densities of states, with subtle differences near the Fermi level and at 3 eV. Inverse photoemission results show the top of the Cu-O hybrid orbitals to be 2 eV above EF and the empty states of Y and Ba at higher energy. Comparison with one-electron densities of states shows reasonable agreement, but there are large differences within the set of calculated results, and it is unclear from the valence bands alone how to account for final-state Cu d-d Coulomb correlation effects (satellite features show these effects very clearly). Argon sputtering for both types of samples shows destruction of the superconductor, with differences that can be related to sample surface quality. The deposition of adatoms of Ti and Cu results in reaction associated with oxygen withdrawal from the near-surface region. Studies of the Cu 2p3/2 line shape show that the deposition of as little as ~1 monolayer equivalent of Ti or Cu reduces the formal Cu2+ emission within the probed volume (30-50 Å deep). Core-level analysis shows that this chemical reduction of Cu is accompanied by crystal-structure modifications as well. Studies of Cu adatom interactions reveal the progression from Cu2+ to Cu1+ and ultimately, to Cu

  16. Electronic structure and correlation effects in actinides

    International Nuclear Information System (INIS)

    Albers, R.C.

    1998-01-01

    This report consists of the vugraphs given at a conference on electronic structure. Topics discussed are electronic structure, f-bonding, crystal structure, and crystal structure stability of the actinides and how they are inter-related

  17. The Electronic Structure of Calcium

    DEFF Research Database (Denmark)

    Jan, J.-P.; Skriver, Hans Lomholt

    1981-01-01

    The electronic structure of calcium under pressure is re-examined by means of self-consistent energy band calculations based on the local density approximation and using the linear muffin-tin orbitals (LMTO) method with corrections to the atomic sphere approximation included. At zero pressure...

  18. 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

  19. Electron gun controlled smart structure

    Science.gov (United States)

    Martin, Jeffrey W.; Main, John Alan; Redmond, James M.; Henson, Tammy D.; Watson, Robert D.

    2001-01-01

    Disclosed is a method and system for actively controlling the shape of a sheet of electroactive material; the system comprising: one or more electrodes attached to the frontside of the electroactive sheet; a charged particle generator, disposed so as to direct a beam of charged particles (e.g. electrons) onto the electrode; a conductive substrate attached to the backside of the sheet; and a power supply electrically connected to the conductive substrate; whereby the sheet changes its shape in response to an electric field created across the sheet by an accumulation of electric charge within the electrode(s), relative to a potential applied to the conductive substrate. Use of multiple electrodes distributed across on the frontside ensures a uniform distribution of the charge with a single point of e-beam incidence, thereby greatly simplifying the beam scanning algorithm and raster control electronics, and reducing the problems associated with "blooming". By placing a distribution of electrodes over the front surface of a piezoelectric film (or other electroactive material), this arrangement enables improved control over the distribution of surface electric charges (e.g. electrons) by creating uniform (and possibly different) charge distributions within each individual electrode. Removal or deposition of net electric charge can be affected by controlling the secondary electron yield through manipulation of the backside electric potential with the power supply. The system can be used for actively controlling the shape of space-based deployable optics, such as adaptive mirrors and inflatable antennae.

  20. 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.

  1. Surface characterization by energy distribution measurements of secondary electrons and of ion-induced electrons

    International Nuclear Information System (INIS)

    Bauer, H.E.; Seiler, H.

    1988-01-01

    Instruments for surface microanalysis (e.g. scanning electron or ion microprobes, emission electron or ion microscopes) use the current of emitted secondary electrons or of emitted ion-induced electrons for imaging of the analysed surface. These currents, integrating over all energies of the emitted low energy electrons, are however, not well suited to surface analytical purposes. On the contrary, the energy distribution of these electrons is extremely surface-sensitive with respect to shape, size, width, most probable energy, and cut-off energy. The energy distribution measurements were performed with a cylindrical mirror analyser and converted into N(E), if necessary. Presented are energy spectra of electrons released by electrons and argon ions of some contaminated and sputter cleaned metals, the change of the secondary electron energy distribution from oxidized aluminium to clean aluminium, and the change of the cut-off energy due to work function change of oxidized aluminium, and of a silver layer on a platinum sample. The energy distribution of the secondary electrons often shows detailed structures, probably due to low-energy Auger electrons, and is broader than the energy distribution of ion-induced electrons of the same object point. (author)

  2. On the possibility of study the surface structure of small bio-objects, including fragments of nucleotide chains, by means of electron interference

    Energy Technology Data Exchange (ETDEWEB)

    Namiot, V.A., E-mail: vnamiot@gmail.co [Institute of Nuclear Physics, Moscow State University, Vorobyovy Gory, 119992 Moscow (Russian Federation)

    2009-07-20

    We propose a new method to study the surface of small bio-objects, including macromolecules and their complexes. This method is based on interference of low-energy electrons. Theoretically, this type of interference may allow to construct a hologram of the biological object, but, unlike an optical hologram, with the spatial resolution of the order of inter-atomic distances. The method provides a possibility to construct a series of such holograms at various levels of electron energies. In theory, obtaining such information would be enough to identify the types of molecular groups existing on the surface of the studied object. This method could also be used for 'fast reading' of nucleotide chains. It has been shown how to depose a long linear molecule as a straight line on a substrate before carrying out such 'reading'.

  3. Fermi Surface Properties of Eu-Divalent and Eu-Trivalent Electronic States with the AuCu3-type Cubic Structure

    International Nuclear Information System (INIS)

    Nakamura, Ai; Takeuchi, Tetsuya; Tatetsu, Yasutomi; Maehira, Takahiro; Hedo, Masato; Nakama, Takao; Ōnuki, Yoshichika; Harima, Hisatomo

    2015-01-01

    The electronic states in EuBi 3 and EuPd 3 are known to be Eu-divalent and Eu- trivalent, respectively, from the previous studies using polycrystal samples. In the present study, we succeeded in growing high-quality single crystals, and carried out the de Haas-van Alphen (dHvA) measurements and energy band calculations to clarify the Fermi surface properties

  4. Surfaces electrons at dielectric plasma walls

    International Nuclear Information System (INIS)

    Heinisch, Rafael Leslie

    2013-01-01

    The concept of the electron surface layer introduced in this thesis provides a framework for the description of the microphysics of the surplus electrons immediately at the wall and thereby complements the modelling of the plasma sheath. In this work we have considered from a surface physics perspective the distribution and build-up of an electron adsorbate on the wall as well as the effect of the negative charge on the scattering of light by a spherical particle immersed in a plasma. In our electron surface layer model we treat the wall-bound electrons as a wall-thermalised electron distribution minimising the grand canonical potential and satisfying Poisson's equation. The boundary between the electron surface layer and the plasma sheath is determined by a force balance between the attractive image potential and the repulsive sheath potential and lies in front of the crystallographic interface. Depending on the electron affinity χ, that is the offset of the conduction band minimum to the potential in front of the surface, two scenarios for the wall-bound electrons are realised. For χ 0 electrons penetrate into the conduction band where they form an extended space charge. These different scenarios are also reflected in the electron kinetics at the wall which control the sticking coefficient and the desorption time. If χ -3 . For χ>0 electron physisorption takes place in the conduction band. For this case sticking coefficients and desorption times have not been calculated yet but in view of the more efficient scattering with bulk phonons, responsible for electron energy relaxation in this case, we expect them to be larger than for the case of χ 0 the electrons in the bulk of the particle modify the refractive index through their bulk electrical conductivity. In both cases the conductivity is limited by scattering with surface or bulk phonons. Surplus electrons lead to an increase of absorption at low frequencies and, most notably, to a blue-shift of an

  5. 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

  6. 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

  7. 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

  8. Electronic structure and electron momentum density in TiSi

    Energy Technology Data Exchange (ETDEWEB)

    Ghaleb, A.M. [Department of Physics, College of Science, University of Kirkuk, Kirkuk (Iraq); Mohammad, F.M. [Department of Physics, College of Science, University of Tikreet, Tikreet (Iraq); Sahariya, Jagrati [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Sharma, Mukesh [Physics Division, Forensic Science Laboratory, Jaipur, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India)

    2013-03-01

    We report the electron momentum density in titanium monosilicide using {sup 241}Am Compton spectrometer. Experimental Compton profile has been compared with the theoretical profiles computed using linear combination of atomic orbitals (LCAO). The energy bands, density of states and Fermi surface structures of TiSi are reported using the LCAO and the full potential linearized augmented plane wave methods. Theoretical anisotropies in directional Compton profiles are interpreted in terms of energy bands. To confirm the conducting behavior, we also report the real space analysis of experimental Compton profile of TiSi.

  9. 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

  10. Electronic Structures of LNA Phosphorothioate Oligonucleotides

    Directory of Open Access Journals (Sweden)

    Henrik G. Bohr

    2017-09-01

    Full Text Available Important oligonucleotides in anti-sense research have been investigated in silico and experimentally. This involves quantum mechanical (QM calculations and chromatography experiments on locked nucleic acid (LNA phosphorothioate (PS oligonucleotides. iso-potential electrostatic surfaces are essential in this study and have been calculated from the wave functions derived from the QM calculations that provide binding information and other properties of these molecules. The QM calculations give details of the electronic structures in terms of e.g., energy and bonding, which make them distinguish or differentiate between the individual PS diastereoisomers determined by the position of sulfur atoms. Rules are derived from the electronic calculations of these molecules and include the effects of the phosphorothioate chirality and formation of electrostatic potential surfaces. Physical and electrochemical descriptors of the PS oligonucleotides are compared to the experiments in which chiral states on these molecules can be distinguished. The calculations demonstrate that electronic structure, electrostatic potential, and topology are highly sensitive to single PS configuration changes and can give a lead to understanding the activity of the molecules. Keywords: LNA phosphorothioate, DNA/LNA oligonucleotide, diastereoisomers, Hartree-Fock calculations, iso-potential surface, anion chromatograms

  11. Electronic structure of lanthanide scandates

    Science.gov (United States)

    Mizzi, Christopher A.; Koirala, Pratik; Marks, Laurence D.

    2018-02-01

    X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdSc O3,TbSc O3 , and DySc O3 . X-ray photoelectron spectra simulated from first-principles calculations using a combination of on-site hybrid and GGA +U methods were found to be in good agreement with experimental x-ray photoelectron spectra. The hybrid method was used to model the ground state electronic structure and the GGA +U method accounted for the shift of valence state energies due to photoelectron emission via a Slater-Janak transition state approach. From these results, the lanthanide scandate valence bands were determined to be composed of Ln 4 f ,O 2 p , and Sc 3 d states, in agreement with previous work. However, contrary to previous work the minority Ln 4 f states were found to be located closer to, and in some cases at, the valence band maximum. This suggests that minority Ln 4 f electrons may play a larger role in lanthanide scandate properties than previously thought.

  12. First-principles study of structural, electronic, and optical properties of surface defects in GaAs(001) - β2(2x4)

    Science.gov (United States)

    Bacuyag, Dhonny; Escaño, Mary Clare Sison; David, Melanie; Tani, Masahiko

    2018-06-01

    We performed first-principles calculations based on density functional theory (DFT) to investigate the role of point defects in the structural, electronic, and optical properties of the GaAs(001)- β2(2x4). In terms of structural properties, AsGa is the most stable defect structure, consistent with experiments. With respect to the electronic structure, band structures revealed the existence of sub-band and midgap states for all defects. The induced sub-bands and midgap states originated from the redistributions of charges towards these defects and neighboring atoms. The presence of these point defects introduced deep energy levels characteristic of EB3 (0.97 eV), EL4 (0.52 eV), and EL2 (0.82 eV) for AsGa, GaAs, GaV, respectively. The optical properties are found to be strongly related to these induced gap states. The calculated onset values in the absorption spectra, corresponding to the energy gaps, confirmed the absorption below the known bulk band gap of 1.43 eV. These support the possible two-step photoabsorption mediated by midgap states as observed in experiments.

  13. Structure determination of disordered organic molecules on surfaces from the Bragg spots of low-energy electron diffraction and total energy calculations

    International Nuclear Information System (INIS)

    Poon, H.C.; Weinert, M.; Saldin, D.K.; Stacchiola, D.; Zheng, T.; Tysoe, W.T.

    2004-01-01

    We show that an analysis of the intensity versus energy variation of Bragg spots due to low-energy electron diffraction from a disordered overlayer of molecules on a crystal surface allows a much more convenient method of determining the local adsorption geometries of such molecules than previously analyzed weak diffuse diffraction patterns. For the case of methanol on Pd(111), we show that the geometry determined by this means from experimental diffraction data is in excellent agreement with the predictions of density functional total energy calculations

  14. Elementary structural building blocks encountered in silicon surface reconstructions

    International Nuclear Information System (INIS)

    Battaglia, Corsin; Monney, Claude; Didiot, Clement; Schwier, Eike Fabian; Garnier, Michael Gunnar; Aebi, Philipp; Gaal-Nagy, Katalin; Onida, Giovanni

    2009-01-01

    Driven by the reduction of dangling bonds and the minimization of surface stress, reconstruction of silicon surfaces leads to a striking diversity of outcomes. Despite this variety even very elaborate structures are generally comprised of a small number of structural building blocks. We here identify important elementary building blocks and discuss their integration into the structural models as well as their impact on the electronic structure of the surface. (topical review)

  15. Electron scattering and nuclear structure

    International Nuclear Information System (INIS)

    Frois, B.

    1987-01-01

    The search for the appropriate degrees of freedom to describe nuclei is the central focus of nuclear physics today. Therefore the authors explore in this review their current understanding of nuclear structure as defined by electromagnetic data. The precision of the electromagnetic probe allows us to define accurately the limits of present theoretical descriptions. The authors review here a broad range of subjects that have been addressed by recent experiments, from the study of meson exchange currents and single-particle distributions to collective excitations in heavy nuclei. However, they do not discuss elastic magnetic scattering, inelastic excitation of discrete states, or single-nucleon knockout reactions since these reactions were recently reviewed. The principal aim of this review is to offer a fresh perspective on nuclear structure, based on the new generation of electron scattering data presented here and in the above-mentioned articles

  16. 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

  17. Electronic structure of spin systems

    Energy Technology Data Exchange (ETDEWEB)

    Saha-Dasgupta, Tanusri

    2016-04-15

    Highlights: • We review the theoretical modeling of quantum spin systems. • We apply the Nth order muffin-tin orbital electronic structure method. • The method shows the importance of chemistry in the modeling. • CuTe{sub 2}O{sub 5} showed a 2-dimensional coupled spin dimer behavior. • Ti substituted Zn{sub 2}VO(PO{sub 4}){sub 2} showed spin gap behavior. - Abstract: Low-dimensional quantum spin systems, characterized by their unconventional magnetic properties, have attracted much attention. Synthesis of materials appropriate to various classes within these systems has made this field very attractive and a site of many activities. The experimental results like susceptibility data are fitted with the theoretical model to derive the underlying spin Hamiltonian. However, often such a fitting procedure which requires correct guess of the assumed spin Hamiltonian leads to ambiguity in deciding the representative model. In this review article, we will describe how electronic structure calculation within the framework of Nth order muffin-tin orbital (NMTO) based Wannier function technique can be utilized to identify the underlying spin model for a large number of such compounds. We will show examples from compounds belonging to vanadates and cuprates.

  18. 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

  19. Experimental Benchmarking of Pu Electronic Structure

    International Nuclear Information System (INIS)

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

    2008-01-01

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

  20. 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.

  1. 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.

  2. Correct Brillouin zone and electronic structure of BiPd

    Science.gov (United States)

    Yaresko, Alexander; Schnyder, Andreas P.; Benia, Hadj M.; Yim, Chi-Ming; Levy, Giorgio; Damascelli, Andrea; Ast, Christian R.; Peets, Darren C.; Wahl, Peter

    2018-02-01

    A promising route to the realization of Majorana fermions is in noncentrosymmetric superconductors, in which spin-orbit coupling lifts the spin degeneracy of both bulk and surface bands. A detailed assessment of the electronic structure is critical to evaluate their suitability for this through establishing the topological properties of the electronic structure. This requires correct identification of the time-reversal-invariant momenta. One such material is BiPd, a recently rediscovered noncentrosymmetric superconductor which can be grown in large, high-quality single crystals and has been studied by several groups using angular resolved photoemission to establish its surface electronic structure. Many of the published electronic structure studies on this material are based on a reciprocal unit cell which is not the actual Brillouin zone of the material. We show here the consequences of this for the electronic structures and show how the inferred topological nature of the material is affected.

  3. The structure of stepped surfaces

    International Nuclear Information System (INIS)

    Algra, A.J.

    1981-01-01

    The state-of-the-art of Low Energy Ion Scattering (LEIS) as far as multiple scattering effects are concerned, is discussed. The ion fractions of lithium, sodium and potassium scattered from a copper (100) surface have been measured as a function of several experimental parameters. The ratio of the intensities of the single and double scattering peaks observed in ion scattering spectroscopy has been determined and ion scattering spectroscopy applied in the multiple scattering mode is used to determine the structure of a stepped Cu(410) surface. The average relaxation of the (100) terraces of this surface appears to be very small. The adsorption of oxygen on this surface has been studied with LEIS and it is indicated that oxygen absorbs dissociatively. (C.F.)

  4. Advances on surface structural determination by LEED

    International Nuclear Information System (INIS)

    Soares, Edmar A; De Carvalho, Vagner E; De Castilho, Caio M C

    2011-01-01

    In the last 40 years, low energy electron diffraction (LEED) has proved to be the most reliable quantitative technique for surface structural determination. In this review, recent developments related to the theory that gives support to LEED structural determination are discussed under a critical analysis of the main theoretical approximation-the muffin-tin calculation. The search methodologies aimed at identifying the best matches between theoretical and experimental intensity versus voltage curves are also considered, with the most recent procedures being reviewed in detail. (topical review)

  5. Structure of the moon's surface

    CERN Document Server

    Fielder, Gilbert

    1961-01-01

    Structure of the Moon's Surface aims to assemble and marshal relevant matter, and to produce a largely unprejudiced text which brings lunar studies up to date and stresses the importance of certain features of the Moon which have frequently been disregarded in the past, largely because of lack of knowledge about them. The book contains 14 chapters organized into two parts. Part I reviews and summarizes important physical problems. These include the liberations of the moon; height determinations of points of the moon's surface; the figure of the moon; and the moon's temperature and atmosphere.

  6. 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.)

  7. Dynamics of electrons and holes at surfaces

    International Nuclear Information System (INIS)

    Chulkov, E.V.; Leonardo, A.; Sklyadneva, I.Yu.; Silkin, V.M.

    2007-01-01

    We present ab initio calculation results for electron-phonon (e-ph) contribution to hole lifetime broadening of the X-bar surface state on Al(0 0 1). We show that e-ph coupling in this state is significantly stronger than in bulk Al at the Fermi level. It makes the e-ph decay channel very important in the formation of the hole decay in the surface state at X-bar. We also present the results for e-e lifetime broadening in a quantum-well state in 1 ML K/Cu(1 1 1). We show that this contribution is not negligible and is much larger than that in a surface state on Ag(1 1 1)

  8. Atomic geometry and electronic structure of Al{sub 0.25}Ga{sub 0.75}N(0 0 0 1) surfaces covered with different coverages of cesium: A first-principle research

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Mingzhu [Institute of Electronic Engineering and Optical Technology, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094 (China); Chang, Benkang, E-mail: bkchang@mail.njust.edu.cn [Institute of Electronic Engineering and Optical Technology, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094 (China); Wang, Meishan [Institute of Physics and Optoelectronic Engineering, Ludong University, Yantai, Shandong 264025 (China)

    2015-01-30

    Highlights: • Adsorption energy of Cs adsorption on Al{sub 0.25}Ga{sub 0.75}N(0 0 0 1) surface increases as the increasing of Cs coverage. • Electrons transfer from Cs adatoms to substrate during Cs adsorption process, meanwhile the transfer efficiency decreases as Cs coverage increases. • The length of Ga-N bond in the first and second bilayers increases after Cs adsorption. • There appear new energy bands at −25 to −23 eV and −14 to −10 eV, which were induced by Cs 5s and Cs 5p state electrons respectively. - Abstract: We investigate cesium adsorption on Al{sub 0.25}Ga{sub 0.75}N(0 0 0 1) surface at different coverages using first principle method based on density functional theory. Adsorption energies, atomic structure, Mulliken charge distribution, electron transfer, band structures, and density of states of the adsorption systems corresponding to different Cs coverages were obtained. Total-energy calculations show that cesium adsorption on Al{sub 0.25}Ga{sub 0.75}N(0 0 0 1) surface is more and more difficult as the increase of cesium coverage. A single cesium adatom is preferred to locate at the top of Ga atom (T{sub Ga}). Meanwhile, it is not the most stable configuration when two cesium atoms were located on the top of two Ga neighbors at the same time. This is mainly because the distance of Cs adatoms is so small that repulsive force between adatoms rises. At low coverage, electrons transfer from Cs adatom to Ga atoms on the topmost and second topmost bilayers. Meanwhile, the efficiency of electron transfer decreases as the increasing of Cs coverage. There appear new bands at −25 to −23 eV and −14 to −10 eV, which were caused by Cs 5s and Cs 5p state electrons. Under the joint effect of Cs 5s and 5p state electrons, density of states at Fermi level increases, and the adsorption surfaces show more metal properties. Electrons transferring from Cs adatoms to Al{sub 0.25}Ga{sub 0.75}N substrate induces dipole moment, which is useful to

  9. Atomic geometry and electronic structure of Al0.25Ga0.75N(0 0 0 1) surfaces covered with different coverages of cesium: A first-principle research

    International Nuclear Information System (INIS)

    Yang, Mingzhu; Chang, Benkang; Wang, Meishan

    2015-01-01

    Highlights: • Adsorption energy of Cs adsorption on Al 0.25 Ga 0.75 N(0 0 0 1) surface increases as the increasing of Cs coverage. • Electrons transfer from Cs adatoms to substrate during Cs adsorption process, meanwhile the transfer efficiency decreases as Cs coverage increases. • The length of Ga-N bond in the first and second bilayers increases after Cs adsorption. • There appear new energy bands at −25 to −23 eV and −14 to −10 eV, which were induced by Cs 5s and Cs 5p state electrons respectively. - Abstract: We investigate cesium adsorption on Al 0.25 Ga 0.75 N(0 0 0 1) surface at different coverages using first principle method based on density functional theory. Adsorption energies, atomic structure, Mulliken charge distribution, electron transfer, band structures, and density of states of the adsorption systems corresponding to different Cs coverages were obtained. Total-energy calculations show that cesium adsorption on Al 0.25 Ga 0.75 N(0 0 0 1) surface is more and more difficult as the increase of cesium coverage. A single cesium adatom is preferred to locate at the top of Ga atom (T Ga ). Meanwhile, it is not the most stable configuration when two cesium atoms were located on the top of two Ga neighbors at the same time. This is mainly because the distance of Cs adatoms is so small that repulsive force between adatoms rises. At low coverage, electrons transfer from Cs adatom to Ga atoms on the topmost and second topmost bilayers. Meanwhile, the efficiency of electron transfer decreases as the increasing of Cs coverage. There appear new bands at −25 to −23 eV and −14 to −10 eV, which were caused by Cs 5s and Cs 5p state electrons. Under the joint effect of Cs 5s and 5p state electrons, density of states at Fermi level increases, and the adsorption surfaces show more metal properties. Electrons transferring from Cs adatoms to Al 0.25 Ga 0.75 N substrate induces dipole moment, which is useful to lower work function. What is more

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

    International Nuclear Information System (INIS)

    Arul Mary, J.; Judith Vijaya, J.; Bououdina, M.; John Kennedy, L.; Daie, J.H.; Song, Y.

    2015-01-01

    We report on the synthesis of ((Zn 1−2x Ce x Fe 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 Zn ), interstitial zinc (Zn i ), interstitial oxygen (O i ) and zinc vacancy (V 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

  11. 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.

  12. Electronic structure of hcp transition metals

    DEFF Research Database (Denmark)

    Jepsen, O.; Andersen, O. Krogh; Mackintosh, A. R.

    1975-01-01

    Using the linear muffin-tin-orbital method described in the previous paper, we have calculated the electronic structures of the hcp transition metals, Zr, Hf, Ru, and Os. We show how the band structures of these metals may be synthesized from the sp and d bands, and illustrate the effects...... of hybridization, relativistic band shifts, and spin-orbit coupling by the example of Os. By making use of parameters derived from the muffin-tin potential, we discuss trends in the positions and widths of the energy bands, especially the d bands, as a function of the location in the periodic table. The densities...... of states of the four metals are presented, and the calculated heat capacities compared with experiment. The Fermi surfaces of both Ru and Os are found to be in excellent quantitative agreement with de Haas-van Alphen measurements, indicating that the calculated d-band position is misplaced by less than 10...

  13. Interaction of slow electrons with surfaces. II

    International Nuclear Information System (INIS)

    Komolov, S.A.; Chadderton, L.T.

    1976-01-01

    Total current spectroscopy (TCS) has been used to study the growth of films of gold and silver on (100) vanadium surfaces. A slow transition from TCS curves characteristic of vanadium to curves characteristic of the noble metals is observed, accompanied by an increase in the net work function - more rapid for silver than for gold. Vanadium characteristics are lost from the TCS curves for mean overlayer thicknesses > approximately 15A, and a simple analysis shows that the thickness of the surface zone from which TCS signals originate is approximately given by the electron mean free path. Observations of progressive attenuation of a characteristic vanadium feature with increasing mean thickness of overlayer permits separation into stages of nucleation and growth. There is a critical nucleus size of approximately 2A for silver and approximately 4A for gold. (Auth.)

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

    International Nuclear Information System (INIS)

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

    1989-01-01

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

  15. Scanning tunnelling microscope imaging of nanoscale electron density gradients on the surface of GaAs

    International Nuclear Information System (INIS)

    Hamilton, B; Jacobs, J; Missous, M

    2003-01-01

    This paper is concerned with the scanning tunnelling microscope tunnelling conditions needed to produce constant current images dominated either by surface topology or by electronic effects. A model experimental structure was produced by cleaving a GaAs multiδ-doped layer in UHV and so projecting a spatially varying electron gas density onto the (110) surface. This cross sectional electron density varies on a nanometre scale in the [100] growth direction. The electronic structure and tunnelling properties of this system were modelled, and the tunnelling conditions favouring sensitivity to the surface electron gas density determined

  16. Detailed low-energy electron diffraction analysis of the (4×4) surface structure of C60 on Cu(111): Seven-atom-vacancy reconstruction

    Science.gov (United States)

    Xu, Geng; Shi, Xing-Qiang; Zhang, R. Q.; Pai, Woei Wu; Jeng, H. T.; Van Hove, M. A.

    2012-08-01

    A detailed and exhaustive structural analysis by low-energy electron diffraction (LEED) is reported for the C60-induced reconstruction of Cu(111), in the system Cu(111) + (4 × 4)-C60. A wide LEED energy range allows enhanced sensitivity to the crucial C60-metal interface that is buried below the 7-Å-thick molecular layer. The analysis clearly favors a seven-Cu-atom vacancy model (with Pendry R-factor Rp = 0.376) over a one-Cu-atom vacancy model (Rp = 0.608) and over nonreconstructed models (Rp = 0.671 for atop site and Rp = 0.536 for hcp site). The seven-Cu-atom vacancy forms a (4 × 4) lattice of bowl-like holes. In each hole, a C60 molecule can nestle by forming strong bonds (shorter than 2.30 Å) between 15 C atoms of the molecule and 12 Cu atoms of the outermost and second Cu layers.

  17. 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)

  18. 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

  19. Electronic structure studies of fullerites and fullerides

    International Nuclear Information System (INIS)

    Merkel, M.; Sohmen, E.; Masaki, A.; Romberg, H.; Alexander, M.; Knupfer, M.; Golden, M.S.; Adelmann, P.; Renker, B.; Fink, J.

    1993-01-01

    The electronic structure of fullerites and fullerides has been investigated by high-resolution photoemission and by high-energy electron energy-loss spectroscopy in transmission. Information on the occupied Π and σ bands, on the unoccupied Π * and σ * bands, and on the joint density of states has been obtained. In particular, we report on the changes of the electronic structure of fullerides as a function of dopant concentration. (orig.)

  20. Solvated electron structure in glassy matrices

    International Nuclear Information System (INIS)

    Kevan, L.

    1981-01-01

    Current knowledge of the detailed geometrical structure of solvated electrons in aqueous and organic media is summarized. The geometry of solvated electrons in glassy methanol, ethanol, and 2-methyltetrahydrofuran is discussed. Advanced electron magnetic resonance methods and development of new methods of analysis of electron spin echo modulation patterns, second moment line shapes, and forbidden photon spin-flip transitions for paramagnetic species in these disordered systems are discussed. 66 references are cited

  1. Electronic structure and tautomerism of thioamides

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: klasinc@irb.hr [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); McGlynn, Sean P., E-mail: sean.mcglynn@chemgate.chem.lsu.edu [Louisiana State University, Baton Rouge, LA 70803 (United States)

    2016-05-15

    Highlights: • Electronic structure of thioamide group and its relation to Lewis basicity. • Tautomerism of the (thio)amide groups. • Substituent effects on the electronic structure of (thio)amide group. - Abstract: The electronic structures of several thioamides have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of thioamide derivatives are discussed. The predominant tautomers in the gas phase are of keto–(thio)keto form. The addition of cyclohexanone moiety to the thioamide group enhances the Lewis base character of the sulfur atom. The addition of phenyl group to the (thio)amide group significantly affects its electronic structure.

  2. Surface structure of AU3Cu(001)

    DEFF Research Database (Denmark)

    Eckstein, G.A.; Maupai, S.; Dakkouri, A.S.

    1999-01-01

    The surface morphology, composition, and structure of Au3Cu(001) as determined by scanning tunneling microscopy and surface x-ray diffraction are presented. Atomic resolution STM images reveal distinctive geometric features. The analysis of the surface x-ray diffraction data provides clear evidence...... for the surface structure. [S0163-1829(99)04535-X]....

  3. Nanosecond Surface Microdischarges in Multilayer Structures

    Science.gov (United States)

    Dubinov, A. E.; Lyubimtseva, V. A.

    2018-05-01

    Multilayer structures in which nanosecond surface microdischarges are generated have been developed, fabricated, and investigated. In these structures, layers are made in the form of thin transparent films, and a plasma discharge channel is formed in thin spacings between the layers. Passage of the discharge channel from one layer into the neighboring layer is implemented via pre-fabricated microholes. Images of microdischarges were obtained which confirmed that their plasma channels are formed according to the route assigned by the holes. The route may follow a fairly complex scheme and have self-intersection points and portions in which the electrons are bound to move in opposition to the electric field. In studying the shape of channels in multilayer strictures, the authors have found a new physical effect which lies in the azimuthal self-orientation of the discharge channel as it passes from one microhole to another.

  4. Electron scattering and nuclear structure

    International Nuclear Information System (INIS)

    Wolynec, E.

    1985-01-01

    A review of the historical development and the theory necessary to the interpretation of the experimental results is made. Some measurement techniques, experimental results and the technique of analysis of these data are presented. Future perspectives, due to the appearence of continous electron current accelerators, in this field of study are discussed. (L.C.) [pt

  5. Soft electronic structure modulation of surface (thin-film) and bulk (ceramics) morphologies of TiO{sub 2}-host by Pb-implantation: XPS-and-DFT characterization

    Energy Technology Data Exchange (ETDEWEB)

    Zatsepin, D.A. [M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 620990 Yekaterinburg (Russian Federation); Institute of Physics and Technology, Ural Federal University, 620002 Yekaterinburg (Russian Federation); Boukhvalov, D.W., E-mail: danil@hanyang.ac.kr [Department of Chemistry, Hanyang University, 17 Haengdang-dong, Seongdong-gu, Seoul 133-791 (Korea, Republic of); Theoretical Physics and Applied Mathematics Department, Ural Federal University, Mira Street 19, 620002 Yekaterinburg (Russian Federation); Gavrilov, N.V. [Institute of Electrophysics, Russian Academy of Sciences, Ural Branch, 620990 Yekaterinburg (Russian Federation); Zatsepin, A.F. [Institute of Physics and Technology, Ural Federal University, 620002 Yekaterinburg (Russian Federation); Shur, V.Ya.; Esin, A.A. [Institute of Natural Sciences, Ural Federal University, 51 Lenin Ave, 620000 Yekaterinburg (Russian Federation); Kim, S.S. [School of Materials Science and Engineering, Inha University, Incheon 402-751 (Korea, Republic of); Kurmaev, E.Z. [M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 620990 Yekaterinburg (Russian Federation); Institute of Physics and Technology, Ural Federal University, 620002 Yekaterinburg (Russian Federation)

    2017-04-01

    Highlights: • Experiment and theory demonstrate significant difference between patterns of Pb-ion implantation in TiO{sub 2}. • In bulk TiO{sub 2} Pb-impurities leads formation of PbO phase. • On the surface of TiO{sub 2}:Pb occur formation of PbxOy configurations. • In both bulk and surface TiO{sub 2}:Pb occur decreasing of the bandgap by shift of valence band about 1 eV up. - Abstract: The results of combined experimental and theoretical study of substitutional and clustering effects in the structure of Pb-doped TiO{sub 2}-hosts (bulk ceramics and thin-film morphologies) are presented. Pb-doping of the bulk and thin-film titanium dioxide was made with the help of pulsed ion-implantation without posterior tempering (Electronic Structure Modulation Mode). The X-ray photoelectron spectroscopy (XPS) qualification of core-levels and valence bands and Density-Functional Theory (DFT) calculations were employed in order to study the yielded electronic structure of Pb-ion modulated TiO{sub 2} host-matrices. The combined XPS-and-DFT analysis has agreed definitely with the scenario of the implantation stimulated appearance of PbO-like structures in the bulk morphology of TiO{sub 2}:Pb, whereas in thin-film morphology the PbO{sub 2}-like structure becomes dominating, essentially contributing weak O/Pb bonding (Pb{sub x}O{sub y} defect clusters). The crucial role of the oxygen hollow-type vacancies for the process of Pb-impurity “insertion” into the structure of bulk TiO{sub 2} was pointed out employing DFT-based theoretical background. Both experiment and theory established clearly the final electronic structure re-arrangement of the bulk and thin-film morphologies of TiO{sub 2} because of the Pb-modulated deformation and shift of the initial Valence Base-Band Width about 1 eV up.

  6. The electronic structure of core states under extreme compressions

    International Nuclear Information System (INIS)

    Straub, G.K.

    1992-01-01

    At normal density and for modest compressions, the electronic structure of a metal can be accurately described by treating the conduction electrons and their interactions with the usual methods of band theory. The core electrons remain essentially the same as for an isolated free atom and do not participate in the bonding forces responsible for creating a condensed phase. As the density increases, the core electrons begin to ''see'' one another as the overlap of the tails of wave functions can no longer be neglected. The electronic structure of the core electrons is responsible for an effective repulsive interaction that eventually becomes free-electron-like at very high compressions. The electronic structure of the interacting core electrons may be treated in a simple manner using the Atomic Surface Method (ASM). The ASM is a first-principles treatment of the electronic structure involving a rigorous integration of the Schroedinger equation within the atomic-sphere approximation. Solid phase wave functions are constructed from isolated atom wave functions and the band width W l and the center of gravity of the band C l are obtained from simple formulas. The ASM can also utilize analytic forms of the atomic wave functions and thus provide direct functional dependence of various aspects of the electronic structure. Of particular use in understanding the behavior of the core electrons, the ASM provides the ability to analytically determine the density dependence of the band widths and positions. The process whereby core states interact with one another is best viewed as the formation of narrow electron bands formed from atomic states. As the core-core overlap increases, the bands increase in width and mean energy. In Sec.3 this picture is further developed and from the ASM one obtains the analytic dependence on density of the relative motion of the different bands. Also in Sec. 3 is a discussion of the transition to free electron bands

  7. Surface structure and electronic states of epitaxial β-FeSi.sub.2./sub.(100)/Si(001) thin films: Combined quantitative LEED, ab initio DFT, and STM study

    Czech Academy of Sciences Publication Activity Database

    Romanyuk, Olexandr; Hattori, K.; Someta, M.; Daimon, H.

    2014-01-01

    Roč. 90, č. 15 (2014), "155305-1"-"155305-9" ISSN 1098-0121 Grant - others:AVČR(CZ) M100101201; Murata Science Foundation(JP) Project n. 00295 Institutional support: RVO:68378271 Keywords : iron silicide * LEED I-V * DFT * STM * surface reconstruction * surface states Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.736, year: 2014

  8. STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF ...

    African Journals Online (AJOL)

    2012-12-31

    Dec 31, 2012 ... may be applications at high temperature strength and corrosion ... B2 structure, like that found in cesium-chloride (CsCl) and chemical formula RM, where R denotes a rare - earth element and M denotes a late transition metal ...

  9. c-C5H5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding

    International Nuclear Information System (INIS)

    German, E.; Simonetti, S.; Pronsato, E.; Juan, A.; Brizuela, G.

    2008-01-01

    In the present work the ASED-MO method is applied to study the adsorption of cyclopentadienyl anion on a Ni(1 1 1) surface. The adsorption with the centre of the aromatic ring placed above the hollow position has been identified to be energetically the most favourable. The aromatic ring remains almost flat, the H atoms are tilted 17 deg. away from the metal surface. We modelled the metal surface by a two-dimensional slab of finite thickness, with an overlayer of c-C 5 H 5 - , one c-C 5 H 5 - per nine surface Ni atoms. The c-C 5 H 5 - molecule is attached to the surface with its five C atoms bonding mainly with three Ni atoms. The Ni-Ni bond in the underlying surface and the C-C bonds of c-C 5 H 5 - are weakened upon adsorption. We found that the band of Ni 5d z 2 orbitals plays an important role in the bonding between c-C 5 H 5 - and the surface, as do the Ni 6s and 6p z bands

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

    Science.gov (United States)

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

    2017-09-01

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

  11. Magnetoresistance of tungsten thin wafer at the multichannel surface scattering of conduction electrons

    International Nuclear Information System (INIS)

    Lutsishin, P.P.; Nakhodkin, T.N.

    1982-01-01

    The magnetoresistance of tungsten thin wafer with the (110) surface was studied at the adsorption of tungsten dioxide. The method of low-energy electron diffraction was used to study the symmetry of ordered surface structures. Using the method of the magnetoresistance measurement the character of the scattering of conduction electrons was investigated. THe dependence of magnetoresistance on the surface concentration of tungsten dioxide correlated w1th the structure of the surface layer of atoms, what was explained with allowance for diffraction of conduction electrons at the metal boundary. The magnetoresistance maximum for the (2x2) structure, which characterised decrease in surface conduction under the conditions of static skin effect, was explained by multichannel mirror reflection with the recombinations of electron and ho.le sections of Fermi Surface

  12. Electronic properties of adsorbates and clean surfaces of metals and semiconductors

    International Nuclear Information System (INIS)

    Lecante, J.

    1980-01-01

    This paper surveys recent progress in experimental studies on electronic properties of adsorbates and clean metal surfaces. Electron spectroscopy and particularly angle resolved photoelectron spectroscopy appears to be a very powerful tool to get informations on electronic levels of adsorbates or clean surfaces. Moreover this technique may also give informations about the atomic geometry of the surface. Experimental investigation about surface plasmons, surface states, core level shifts are presented for clean surfaces. As examples of adsorbate covered surfaces two typical cases are chosen: two dimensional band structure and oriented molecules. Finally the photoelectron diffraction may be used for surface structure determination either in the case of an adsorbate or a clean metal surface [fr

  13. 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...

  14. On real structures on rigid surfaces

    International Nuclear Information System (INIS)

    Kulikov, Vik S; Kharlamov, V M

    2002-01-01

    We construct examples of rigid surfaces (that is, surfaces whose deformation class consists of a unique surface) with a particular behaviour with respect to real structures. In one example the surface has no real structure. In another it has a unique real structure, which is not maximal with respect to the Smith-Thom inequality. These examples give negative answers to the following problems: the existence of real surfaces in each deformation class of complex surfaces, and the existence of maximal real surfaces in every complex deformation class that contains real surfaces. Moreover, we prove that there are no real surfaces among surfaces of general type with p g =q=0 and K 2 =9. These surfaces also provide new counterexamples to the 'Dif = Def' problem

  15. On real structures on rigid surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Kulikov, Vik S [Steklov Mathematical Institute, Russian Academy of Sciences (Russian Federation); Kharlamov, V M [Institut de Recherche Matematique Avanee Universite Louis Pasteur et CNRS 7 rue Rene Descartes (France)

    2002-02-28

    We construct examples of rigid surfaces (that is, surfaces whose deformation class consists of a unique surface) with a particular behaviour with respect to real structures. In one example the surface has no real structure. In another it has a unique real structure, which is not maximal with respect to the Smith-Thom inequality. These examples give negative answers to the following problems: the existence of real surfaces in each deformation class of complex surfaces, and the existence of maximal real surfaces in every complex deformation class that contains real surfaces. Moreover, we prove that there are no real surfaces among surfaces of general type with p{sub g}=q=0 and K{sup 2}=9. These surfaces also provide new counterexamples to the 'Dif = Def' problem.

  16. Electronic structure of metallic glasses

    International Nuclear Information System (INIS)

    Oelhafen, P.; Lapka, R.; Gubler, U.; Krieg, J.; DasGupta, A.; Guentherodt, H.J.; Mizoguchi, T.; Hague, C.; Kuebler, J.; Nagel, S.R.

    1981-01-01

    This paper is organized in six sections and deals with (1) the glassy transition metal alloys, their d-band structure, the d-band shifts on alloying and their relation to the alloy heat of formation (ΔH) and the glass forming ability, (2) the glass to crystal phase transition viewed by valence band spectroscopy, (3) band structure calculations, (4) metallic glasses prepared by laser glazing, (5) glassy normal metal alloys, and (6) glassy hydrides

  17. Electronic structure and tautomerism of aryl ketones

    International Nuclear Information System (INIS)

    Novak, Igor; Klasinc, Leo; Šket, Boris; McGlynn, S.P.

    2015-01-01

    Graphical abstract: Photoelectron spectroscopy, tautomerism. - Highlights: • UV photoelectron spectroscopy of aryl ketones. • The relative stability of tautomers and their electronic structures. • The factors influencing tautomerism. - Abstract: The electronic structures of several aryl ketones (AK) and their α-halo derivatives have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of the AK derivatives are discussed

  18. Phenomenology of the electron structure function

    International Nuclear Information System (INIS)

    Slominski, W.; Szwed, J.

    2001-01-01

    The advantages of introducing the electron structure function (ESF) in electron induced processes are demonstrated. Contrary to the photon structure function it is directly measured in such processes. At present energies, a simultaneous analysis of both the electron and the photon structure functions gives an important test of the experimentally applied methods. Estimates of the ESF at LEP momenta are given. At very high momenta contributions from W and Z bosons together with γ-Z interference can be observed. Predictions for the next generation of experiments are given. (orig.)

  19. Electronic structure and tautomerism of aryl ketones

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: klasinc@irb.hr [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); Šket, Boris, E-mail: Boris.Sket@fkkt.uni-lj.si [Faculty of Chemistry and Chemical Technology, University of Ljubljana, SI-1000 (Slovenia); McGlynn, S.P., E-mail: sean.mcglynn@chemgate.chem.lsu.edu [Louisiana State University, Baton Rouge, LA 70803 (United States)

    2015-07-15

    Graphical abstract: Photoelectron spectroscopy, tautomerism. - Highlights: • UV photoelectron spectroscopy of aryl ketones. • The relative stability of tautomers and their electronic structures. • The factors influencing tautomerism. - Abstract: The electronic structures of several aryl ketones (AK) and their α-halo derivatives have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of the AK derivatives are discussed.

  20. Learning surface molecular structures via machine vision

    Science.gov (United States)

    Ziatdinov, Maxim; Maksov, Artem; Kalinin, Sergei V.

    2017-08-01

    Recent advances in high resolution scanning transmission electron and scanning probe microscopies have allowed researchers to perform measurements of materials structural parameters and functional properties in real space with a picometre precision. In many technologically relevant atomic and/or molecular systems, however, the information of interest is distributed spatially in a non-uniform manner and may have a complex multi-dimensional nature. One of the critical issues, therefore, lies in being able to accurately identify (`read out') all the individual building blocks in different atomic/molecular architectures, as well as more complex patterns that these blocks may form, on a scale of hundreds and thousands of individual atomic/molecular units. Here we employ machine vision to read and recognize complex molecular assemblies on surfaces. Specifically, we combine Markov random field model and convolutional neural networks to classify structural and rotational states of all individual building blocks in molecular assembly on the metallic surface visualized in high-resolution scanning tunneling microscopy measurements. We show how the obtained full decoding of the system allows us to directly construct a pair density function—a centerpiece in analysis of disorder-property relationship paradigm—as well as to analyze spatial correlations between multiple order parameters at the nanoscale, and elucidate reaction pathway involving molecular conformation changes. The method represents a significant shift in our way of analyzing atomic and/or molecular resolved microscopic images and can be applied to variety of other microscopic measurements of structural, electronic, and magnetic orders in different condensed matter systems.

  1. The role of substrate electrons in the wetting of a metal surface

    DEFF Research Database (Denmark)

    Schiros, T.; Takahashi, O.; Andersson, Klas Jerker

    2010-01-01

    We address how the electronic and geometric structures of metal surfaces determine water-metal bonding by affecting the balance between Pauli repulsion and electrostatic attraction. We show how the rigid d-electrons and the softer s-electrons utilize different mechanisms for the redistribution...

  2. Internal electronic structure of adatoms on Fe(110) and Fe(100) surfaces: A low-energy Li.sup.+./sup. scattering study

    Czech Academy of Sciences Publication Activity Database

    Yang, Y.; Šroubek, Zdeněk; Yarmoff, J. A.

    2004-01-01

    Roč. 69, č. 4 (2004), 0454201-0454209 ISSN 1098-0121 Grant - others:Kontakt National Science Foundation(XE) CHE-0091328 Institutional research plan: CEZ:AV0Z2067918 Keywords : molecular electronic states Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.075, year: 2004

  3. Extremely large magnetoresistance and electronic structure of TmSb

    Science.gov (United States)

    Wang, Yi-Yan; Zhang, Hongyun; Lu, Xiao-Qin; Sun, Lin-Lin; Xu, Sheng; Lu, Zhong-Yi; Liu, Kai; Zhou, Shuyun; Xia, Tian-Long

    2018-02-01

    We report the magnetotransport properties and the electronic structure of TmSb. TmSb exhibits extremely large transverse magnetoresistance and Shubnikov-de Haas (SdH) oscillation at low temperature and high magnetic field. Interestingly, the split of Fermi surfaces induced by the nonsymmetric spin-orbit interaction has been observed from SdH oscillation. The analysis of the angle-dependent SdH oscillation illustrates the contribution of each Fermi surface to the conductivity. The electronic structure revealed by angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations demonstrates a gap at the X point and the absence of band inversion. Combined with the trivial Berry phase extracted from SdH oscillation and the nearly equal concentrations of electron and hole from Hall measurements, it is suggested that TmSb is a topologically trivial semimetal and the observed XMR originates from the electron-hole compensation and high mobility.

  4. Electronic structure, Dirac points and Fermi arc surface states in three-dimensional Dirac semimetal Na3Bi from angle-resolved photoemission spectroscopy

    International Nuclear Information System (INIS)

    Liang Aiji; Chen Chaoyu; Wang Zhijun; Shi Youguo; Feng Ya; Yi Hemian; Xie Zhuojin; He Shaolong; He Junfeng; Peng Yingying; Liu Yan; Liu Defa; Hu Cheng; Zhao Lin; Liu Guodong; Dong Xiaoli; Zhang Jun; Nakatake, M; Iwasawa, H; Shimada, K

    2016-01-01

    The three-dimensional (3D) Dirac semimetals have linearly dispersive 3D Dirac nodes where the conduction band and valence band are connected. They have isolated 3D Dirac nodes in the whole Brillouin zone and can be viewed as a 3D counterpart of graphene. Recent theoretical calculations and experimental results indicate that the 3D Dirac semimetal state can be realized in a simple stoichiometric compound A 3 Bi ( A = Na, K, Rb). Here we report comprehensive high-resolution angle-resolved photoemission (ARPES) measurements on the two cleaved surfaces, (001) and (100), of Na 3 Bi. On the (001) surface, by comparison with theoretical calculations, we provide a proper assignment of the observed bands, and in particular, pinpoint the band that is responsible for the formation of the three-dimensional Dirac cones. We observe clear evidence of 3D Dirac cones in the three-dimensional momentum space by directly measuring on the k x – k y plane and by varying the photon energy to get access to different out-of-plane k z s. In addition, we reveal new features around the Brillouin zone corners that may be related with surface reconstruction. On the (100) surface, our ARPES measurements over a large momentum space raise an issue on the selection of the basic Brillouin zone in the (100) plane. We directly observe two isolated 3D Dirac nodes on the (100) surface. We observe the signature of the Fermi-arc surface states connecting the two 3D Dirac nodes that extend to a binding energy of ∼150 meV before merging into the bulk band. Our observations constitute strong evidence on the existence of the Dirac semimetal state in Na 3 Bi that are consistent with previous theoretical and experimental work. In addition, our results provide new information to clarify on the nature of the band that forms the 3D Dirac cones, on the possible formation of surface reconstruction of the (001) surface, and on the issue of basic Brillouin zone selection for the (100) surface. (rapid communication)

  5. Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface

    International Nuclear Information System (INIS)

    Simonetti, S.; Brizuela, G.; Juan, A.

    2010-01-01

    The adsorption of C 2 H 4 on the FeNi(1 1 1) alloy surface has been studied by ASED-MO tight binding calculations. The C 2 H 4 molecule presents its most stable geometry with the C=C bond axis parallel to the surface along the [1, -1, 0] direction, bonded on top Fe atom and bonded along a Fe-Fe bridge site. As a consequence, the strength of the local Fe-Fe bond decreases between 37 and 62% of its original bulk value. This bond weakening is mainly due to the new C-Fe interactions however no Fe 3 C carbide formation is evidenced on surface. The Fe-Ni and Ni-Ni superficial bonds are only slightly modified.

  6. Orbital approach to the electronic structure of solids

    CERN Document Server

    Canadell, Enric; Iung, Christophe

    2012-01-01

    This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understandingproperties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to ei

  7. Instructional Approach to Molecular Electronic Structure Theory

    Science.gov (United States)

    Dykstra, Clifford E.; Schaefer, Henry F.

    1977-01-01

    Describes a graduate quantum mechanics projects in which students write a computer program that performs ab initio calculations on the electronic structure of a simple molecule. Theoretical potential energy curves are produced. (MLH)

  8. 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

  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. MR imaging of brain surface structures: Surface anatomy scanning

    International Nuclear Information System (INIS)

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

    1987-01-01

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

  11. Electron conductance in curved quantum structures

    DEFF Research Database (Denmark)

    Willatzen, Morten; Gravesen, Jens

    2010-01-01

    is computationally fast and provides direct (geometrical) parameter insight as regards the determination of the electron transmission coefficient. We present, as a case study, calculations of the electron conductivity of a helically shaped quantum-wire structure and discuss the influence of the quantum......A differential-geometry analysis is employed to investigate the transmission of electrons through a curved quantum-wire structure. Although the problem is a three-dimensional spatial problem, the Schrodinger equation can be separated into three general coordinates. Hence, the proposed method...

  12. Surface magnetic structures in amorphous ferromagnetic microwires

    Energy Technology Data Exchange (ETDEWEB)

    Usov, N.A., E-mail: usov@obninsk.ru [National University of Science and Technology «MISIS», 119049 Moscow (Russian Federation); Pushkov Institute of Terrestrial Magnetism, Ionosphere and Radio Wave Propagation, Russian Academy of Sciences, IZMIRAN, 108840 Troitsk, Moscow (Russian Federation); Serebryakova, O.N.; Gudoshnikov, S.A. [National University of Science and Technology «MISIS», 119049 Moscow (Russian Federation); Pushkov Institute of Terrestrial Magnetism, Ionosphere and Radio Wave Propagation, Russian Academy of Sciences, IZMIRAN, 108840 Troitsk, Moscow (Russian Federation); Tarasov, V.P. [National University of Science and Technology «MISIS», 119049 Moscow (Russian Federation)

    2017-05-01

    The spatial period of magnetization perturbations that occur near the surface of magnetic nanotube or nanowire under the influence of surface magnetic anisotropy is determined by means of numerical simulation as a function of the sample geometry and material parameters. The surface magnetization distribution obtained is then used to estimate the period of the surface magnetic texture in amorphous microwire of several micrometers in diameter by means of appropriate variational procedure. The period of the surface magnetic texture in amorphous microwire is found to be significantly smaller than the wire diameter. - Highlights: • Magnetic structure may arise near the magnetic nanotube surface under the influence of surface magnetic anisotropy. • The period of the surface magnetization pattern is calculated as a function of the sample geometry. • Similar magnetic structure may exist in amorphous microwire of several micrometers in diameter. • The period of the surface magnetic structure in amorphous wire is found to be significantly smaller than the wire diameter.

  13. X-ray and photoelectron spectroscopy of the structure, reactivity, and electronic structure of semiconductor nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Hamad, Kimberly Sue [Univ. of California, Berkeley, CA (United States)

    2000-01-01

    Semiconductor nanocrystals are a system which has been the focus of interest due to their size dependent properties and their possible use in technological applications. Many chemical and physical properties vary systematically with the size of the nanocrystal and thus their study enables the investigation of scaling laws. Due to the increasing surface to volume ratio as size is decreased, the surfaces of nanocrystals are expected to have a large influence on their electronic, thermodynamic, and chemical behavior. In spite of their importance, nanocrystal surfaces are still relatively uncharacterized in terms of their structure, electronic properties, bonding, and reactivity. Investigation of nanocrystal surfaces is currently limited by what techniques to use, and which methods are suitable for nanocrystals is still being determined. This work presents experiments using x-ray and electronic spectroscopies to explore the structure, reactivity, and electronic properties of semiconductor (CdSe, InAs) nanocrystals and how they vary with size. Specifically, x-ray absorption near edge spectroscopy (XANES) in conjunction with multiple scattering simulations affords information about the structural disorder present at the surface of the nanocrystal. X-ray photoelectron spectroscopy (XPS) and ultra-violet photoelectron spectroscopy (UPS) probe the electronic structure in terms of hole screening, and also give information about band lineups when the nanocrystal is placed in electric contact with a substrate. XPS of the core levels of the nanocrystal as a function of photo-oxidation time yields kinetic data on the oxidation reaction occurring at the surface of the nanocrystal.

  14. 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

  15. 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.......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....

  16. 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)

  17. Electronic structures of the YBa2Cu3O/sub 7-//sub x/ surface and its modification by sputtering and adatoms of Ti and Cu

    International Nuclear Information System (INIS)

    Meyer, H.M. III; Hill, D.M.; Wagener, T.J.; Gao, Y.; Weaver, J.H.; Capone, D.W. II; Goretta, K.C.

    1988-01-01

    We present x-ray and inverse photoemission results for fractured surfaces of YBa 2 Cu 3 O/sub 6.9/ before and after surface modification by Ar ion bombardment and the deposition of adatoms of Ti and Cu. Representative results are compared for samples prepared in three different ways. Two of the sample types exhibit substantial emission from grain-boundary phases because of both intergranular and transgranular fracture; they produce results that are very similar to those presented thus far in the literature. A third type was nearly free of contamination and clearly showed spectral features characteristic of the superconductor. Comparison of these nearly contamination-free valence-band results to those for clean La/sub 1.85/Sr/sub 0.15/CuO 4 shows remarkably similar x-ray photoemission spectroscopy densities of states, with subtle differences near the Fermi level and at 3 eV. Inverse photoemission results show the top of the Cu-O hybrid orbitals to be 2 eV above E/sub F/ and the empty states of Y and Ba at higher energy

  18. Warm electrons on the liquid 4He surface

    International Nuclear Information System (INIS)

    Saitoh, Motohiko

    1977-01-01

    Detailed theoretical analysis of non-Ohmic transport of electrons on the liquid 4 He surface is given. The correct form of the electron-ripplon scattering as well as the electron- 4 He gas scattering is taken into account. A characteristic electric field at which electron mobility deviates from the Ohmic value is estimated as a function of temperature and the holding field on the basis of the electron effective temperature approximation. (auth.)

  19. Nonlinearity in structural and electronic materials

    International Nuclear Information System (INIS)

    Bishop, A.R.; Beardmore, K.M.; Ben-Naim, E.

    1997-01-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The project strengthens a nonlinear technology base relevant to a variety of problems arising in condensed matter and materials science, and applies this technology to those problems. In this way the controlled synthesis of, and experiments on, novel electronic and structural materials provide an important focus for nonlinear science, while nonlinear techniques help advance the understanding of the scientific principles underlying the control of microstructure and dynamics in complex materials. This research is primarily focused on four topics: (1) materials microstructure: growth and evolution, and porous media; (2) textures in elastic/martensitic materials; (3) electro- and photo-active polymers; and (4) ultrafast photophysics in complex electronic materials. Accomplishments included the following: organization of a ''Nonlinear Materials'' seminar series and international conferences including ''Fracture, Friction and Deformation,'' ''Nonequilibrium Phase Transitions,'' and ''Landscape Paradigms in Physics and Biology''; invited talks at international conference on ''Synthetic Metals,'' ''Quantum Phase Transitions,'' ''1996 CECAM Euroconference,'' and the 1995 Fall Meeting of the Materials Research Society; large-scale simulations and microscopic modeling of nonlinear coherent energy storage at crack tips and sliding interfaces; large-scale simulation and microscopic elasticity theory for precursor microstructure and dynamics at solid-solid diffusionless phase transformations; large-scale simulation of self-assembling organic thin films on inorganic substrates; analysis and simulation of smoothing of rough atomic surfaces; and modeling and analysis of flux pattern formation in equilibrium and nonequilibrium Josephson junction arrays and layered superconductors

  20. Overview of nuclear structure with electrons

    International Nuclear Information System (INIS)

    Geesaman, D. F.

    1999-01-01

    Following a broad summary of the author's view of nuclear structure in 1974, he will discuss the key elements they have learned in the past 25 years from the research at the M.I.T. Bates Linear Accelerator center and its sister electron accelerator laboratories. Electron scattering has provided the essential measurements for most of the progress. The future is bright for nuclear structure research as their ability to realistically calculate nuclear structure observables has dramatically advanced and they are increasingly able to incorporate an understanding of quantum chromodynamics into their picture of the nucleus

  1. Quantitative vs. qualitative approaches to the electronic structure of solids

    International Nuclear Information System (INIS)

    Oliva, J.M.; Llunell, Miquel; Alemany, Pere; Canadell, Enric

    2003-01-01

    The usefulness of qualitative and quantitative theoretical approaches in solid state chemistry is discussed by considering three different types of problems: (a) the distribution of boron and carbon atoms in MB 2 C 2 (M=Ca, La, etc.) phases, (b) the band structure and Fermi surface of low-dimensional transition metal oxides and bronzes, and (c) the correlation between the crystal and electronic structure of the ternary nitride Ca 2 AuN

  2. Improvement of carbon fiber surface properties using electron beam irradiation

    International Nuclear Information System (INIS)

    Pino, E.S.; Machado, L.D.B.; Giovedi, C.

    2007-01-01

    Carbon fiber-reinforced advance composites have been used for structural applications, mainly on account of their mechanical properties. The main factor for a good mechanical performance of carbon fiber-reinforced composite is the interfacial interaction between its components, which are carbon fiber and polymeric matrix. The aim of this study is to improve the surface properties of the carbon fiber using ionizing radiation from an electron beam to obtain better adhesion properties in the resultant composite. EB radiation was applied on the carbon fiber itself before preparing test specimens for the mechanical tests. Experimental results showed that EB irradiation improved the tensile strength of carbon fiber samples. The maximum value in tensile strength was reached using doses of about 250 kGy. After breakage, the morphology aspect of the tensile specimens prepared with irradiated and non-irradiated car- bon fibers were evaluated. SEM micrographs showed modifications on the carbon fiber surface. (authors)

  3. 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)

  4. Electronic structure of metal overlayers on rhodium

    International Nuclear Information System (INIS)

    Feibelman, P.J.; Hamann, D.R.

    1983-01-01

    We have evaluated work functions, surface core-level shifts, and surface band dispersions for clean, Ag-covered, and Pd-covered Rh(100) surfaces, and for clean and Ag-covered Rh(111). The calculations were performed self-consistently, using the surface-linearized augmented-plane-wave method. As expected from the Pauling electronegativities, Ag adsorption lowers the work function from the clean Rh value, by several tenths of an eV, while Pd has an almost negligible effect. The values calculated for the core-level shifts of various films are shown to correspond to expectations based on surface band narrowing and layerwise charge neutrality. Using the core-level shifts, we predict heat-of-adsorption differences (for Ag on Pd vs Ag on Rh, etc.) that are in quite good agreement with the empirical predictions of Miedema and Dorleijn. Finally, the chemical inactivity of the Ag-covered Rh surface is associated with the fact that, for that system, the outer-layer local density of states is essentially that of Ag, with a characteristically low value at the Fermi energy. On the other hand, the Pd-covered Rh surface should behave much like clean Rh with an extra electron per surface atom. The surface band dispersions for the Pd-covered and clean Rh surfaces are closely similar. This result contrasts sharply with the case of Pd-covered Nb, for which, because of the appreciable electronegativity difference, the Pd overlayer is effectively ''noble.''

  5. Electronic structure of ordered and disordered Fe sub 3 Pt

    CERN Document Server

    Major, Z; Jarlborg, T; Bruno, E; Ginatempo, B; Staunton, J B; Poulter, J

    2003-01-01

    The electronic structure of invar alloys (i.e. materials in which the near absence of thermal expansion is observed) has been the focus of much study, owing both to the technological applications of these materials and interest in the fundamental mechanism that is responsible for the effect. Here, calculations of the magnetic Compton profiles are presented for ordered and disordered Fe sub 3 Pt alloys. Using linear muffin-tin orbital and KKR methods, the latter incorporating the coherent potential approximation to describe the substitutional disorder, the electronic band structure and measurable quantities such as the Fermi surface topology are presented.

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

    Science.gov (United States)

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

    2015-08-01

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

  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. 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)

  9. Surface sterilization by low energy electron beams

    International Nuclear Information System (INIS)

    Sekiguchi, Masayuki; Tabei, Masae

    1989-01-01

    The germicidal effectiveness of low energy electron beams (175 KV) against bacterial cells was investigated. The dry spores of Bacillus pumilus ATCC 27142 and Bacillus globigii ATCC 9372 inoculated on carrier materials and irradiated by gamma rays showed the exponential type of survival curves whereas they showed sigmoidal ones when exposed to low energy electron beams. When similarly irradiated, the wet spores inoculated on membrane filter showed the same survival curves as the dry spores inoculated on carrier materials. The wet vegetative cells of Escherichia coli ATCC 25922 showed exponential curves when exposed to gamma and electron beam irradiation. Low energy electron beams in air showed little differences from nitrogen stream in their germicidal effectiveness against dry spores of B. pumilus. The D values of B. pumilus spores inoculated on metal plates decreased as the amounts of backscattering electrons from the plates increased. There was adequate correlation between the D value (linear region of survival curve), average D value (6D/6) and 1% survival dose and backscattering factor. Depth dose profile and backscatterig dose of low energy electron beams were measured by radiochromic dye film dosimeter (RCD). These figures were not always in accord with the observed germicidal effectiveness against B. pumilus spores because of varying thickness of RCD and spores inoculated on carrier material. The dry spores were very thin and this thinness was useful in evaluating the behavior of low energy electrons. (author)

  10. Contact area measurements on structured surfaces

    DEFF Research Database (Denmark)

    Kücükyildiz, Ömer Can; Jensen, Sebastian Hoppe Nesgaard; De Chiffre, Leonardo

    In connection with the use of brass specimens featuring structured surfaces in a tribology test, an algorithm was developed for automatic measurement of the contact area by optical means.......In connection with the use of brass specimens featuring structured surfaces in a tribology test, an algorithm was developed for automatic measurement of the contact area by optical means....

  11. Impact damage reduction by structured surface geometry

    DEFF Research Database (Denmark)

    Kusano, Yukihiro; Fedorov, Vladimir; McGugan, Malcolm

    2018-01-01

    performance was observed for polyurethane-coated fibre composites with structured geometries at the back surfaces. Repeated impacts by rubber balls on the coated side caused damage and delamination of the coating. The laminates with structured back surfaces showed longer durability than those with a flat back...

  12. Moulding of Sub-micrometer Surface Structures

    DEFF Research Database (Denmark)

    Pranov, Henrik; Rasmussen, Henrik K.; Larsen, Niels Bent

    2006-01-01

    The experiments strongly suggest that the possibility to injection mould sub-micrometer surface structures in polymers mainly relates to the forces originating from the adhesive energy between polymer and shim.......The experiments strongly suggest that the possibility to injection mould sub-micrometer surface structures in polymers mainly relates to the forces originating from the adhesive energy between polymer and shim....

  13. Electronic Structure of Eu6C60

    Institute of Scientific and Technical Information of China (English)

    WANG Xiao-Xiong; LI Hong-Nian; XU Ya-Bo; WANG Peng; ZHANG Wen-Hua; XU Fa-Qiang

    2009-01-01

    We study the valence band of Eu-intercalated C60 by synchrotron radiation photoelectron spectroscopy to un-derstand the ferromagnetism (FM) and the giant magnetoresistance (GMR) of Eu6C60. The results reveal the semiconducting property and the remarkable 5d6s-π hybridization. Eu-C60 bonding has both ionic and covalent contributions. No more than half the 5d6s electrons transfer from Eu to the LUMO derived band of C60, and the LUMO+1 derived band is not filled. The remaining valence electrons of Eu, together with some π (LUMO, HOMO and HOMO-1) electrons, constitute the covalent bond. The electronic structure implies that the magnetic coupling in Eu6C60 should be through the intra-atomic f-sd exchange and the medium of the π electrons. The possibility of the GMR being tunnelling magnetoresistance is ruled out.

  14. 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.

  15. Superior MR images with electronically tuned and decoupled surface coils

    International Nuclear Information System (INIS)

    Ingwersen, H.; Freisen, L.; Friedrich, A.; Kess, H.; Krause, N.; Meissner, R.; Popp, W.

    1987-01-01

    In order to gain free positioning of surface coils in linearly polarized transmitting coils, it is absolutely necessary to electronically decouple both coils. For circularly polarized transmitting coils, decoupling is necessary in any case. In addition to the decoupling circuit automatic electronic tuning of the surface coils is used to gain the bast ratio of signal to noise. This combination of electronically decoupling and tuning of the surface coils yields intrinsic patient safety concerning local power deposition as well as free positioning and easy handling at the same time. Block diagrams, circuit schemes, and MR images obtained with several different surface coils are shown

  16. The effect of hot electrons and surface plasmons on heterogeneous catalysis

    International Nuclear Information System (INIS)

    Kim, Sun Mi; Lee, Si Woo; Moon, Song Yi; Park, Jeong Young

    2016-01-01

    Hot electrons and surface-plasmon-driven chemistry are amongst the most actively studied research subjects because they are deeply associated with energy dissipation and the conversion processes at the surface and interfaces, which are still open questions and key issues in the surface science community. In this topical review, we give an overview of the concept of hot electrons or surface-plasmon-mediated hot electrons generated under various structural schemes (i.e. metals, metal–semiconductor, and metal–insulator–metal) and their role affecting catalytic activity in chemical reactions. We highlight recent studies on the relation between hot electrons and catalytic activity on metallic surfaces. We discuss possible mechanisms for how hot electrons participate in chemical reactions. We also introduce controlled chemistry to describe specific pathways for selectivity control in catalysis on metal nanoparticles. (topical review)

  17. Structure of adsorbed monolayers. The surface chemical bond

    International Nuclear Information System (INIS)

    Somorjai, G.A.; Bent, B.E.

    1984-06-01

    This paper attempts to provide a summary of what has been learned about the structure of adsorbed monolayers and about the surface chemical bond from molecular surface science. While the surface chemical bond is less well understood than bonding of molecules in the gas phase or in the solid state, our knowledge of its properties is rapidly accumulating. The information obtained also has great impact on many surface science based technologies, including heterogeneous catalysis and electronic devices. It is hoped that much of the information obtained from studies at solid-gas interfaces can be correlated with molecular behavior at solid-liquid interfaces. 31 references, 42 figures, 1 table

  18. 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)

  19. Structural changes induced by electron irradiation

    International Nuclear Information System (INIS)

    Koike, J.; Pedraza, D.F.

    1993-01-01

    Highly oriented pyrolytic graphite was irradiated at room temperature with 300 kV electrons. Transmission electron microscopy and electron energy loss spectroscopy were employed to study the structural changes produced by irradiation. The occurrence of a continuous ring intensity in the selected area diffraction (SAD) pattern obtained on a specimen irradiated with the electron beam parallel to the c-crystallographic axis indicated that microstructural changes had occurred. However, from the SAD pattern obtained for the specimens tilted relative to the irradiation direction, it was found that up to a fluence of 1.1x10 27 e/m 2 graphite remained crystalline. An SAD pattern of a specimen irradiated with the electron beam perpendicular to the c-axis confirmed the persistence of crystalline order. High resolution electron microscopy showed that ordering along the c-axis direction remained. A density reduction of 8.9% due to irradiation was determined from the plasmon frequency shift. A qualitative model is proposed to explain these observations. A new determination of the threshold displacement energy, Ed, of carbon atoms in graphite was done by examining the appearance of a continuous ring in the SAD pattern at various electron energies. A value of 30 eV was obtained whether the incident electron beam was parallel or perpendicular to the c-axis, demonstrating that Ed is independent of the displacement direction

  20. Application of a sawtooth surface to accelerator beam chambers with low electron emission rate

    International Nuclear Information System (INIS)

    Suetsugu, Y.; Tsuchiya, M.; Nishidono, T.; Kato, N.; Satoh, N.; Endo, S.; Yokoyama, T.

    2003-01-01

    One of the latest problems in positron or proton accelerators is a single-beam instability due to an electron cloud around the beam. The instability, for an example, causes a beam size blow up of the positron beam and deteriorates the performance of the electron-positron collider. the seed of the electron cloud is the electrons emitted from the surface of the beam chamber, which consists of electrons due to the synchrotron radiation (photoelectrons) and sometimes those multiplied by the multipactoring. Suppressing the electron emission from the surface is, therefore, an essential way to cure the instability. Here a rough surface with a sawtooth structure (sawtooth surface) is proposed to reduce the electron emission from the surface of the beam chamber. A new rolling-tap method is developed for this study to make the sawtooth surface in a circular beam chamber with a length of several meters. The first experiment using a test chamber at a photon beam line of the KEK Photon Factory verifies its validity. The photoelectron emission from the sawtooth surface reduces by one order of magnitude compared to the usual smooth surface. In the second experiment under a bunched positron beam in the KEK B-Factory, however, the electron emission is comparable to that of a smooth surface and the behavior is quite different from the previous one. The reason is that the beam field excites the multipactoring of electrons and the decrease of the photoelectron emission by the sawtooth surface is wiped out. The sawtooth surface will be effective to reduce the electron emission under the situation with external magnetic fields or without strong beam fields where the electron multipactoring hardly occurs

  1. Structural stability and electronic structure of YCu ductile ...

    African Journals Online (AJOL)

    We investigate the structural, elastic and electronic properties of cubic YCu intermetallic compound. Which crystallize in the CsCl- B2 type structure, the investigated using the first principle full potential linearized augmented plane wave method (FP-LAPW) within density functional Theory (DFT). We used generalized ...

  2. Hydrophobicity of electron beam modified surface of hydroxyapatite films

    Energy Technology Data Exchange (ETDEWEB)

    Gregor, M., E-mail: gregor@fmph.uniba.sk [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, 84248 Bratislava (Slovakia); Plecenik, T. [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, 84248 Bratislava (Slovakia); Tofail, S.A.M. [Materials & Surface Science Institute, University of Limerick, Limerick (Ireland); Zahoran, M.; Truchly, M. [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, 84248 Bratislava (Slovakia); Vargova, M. [Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University, 84215 Bratislava (Slovakia); Laffir, F. [Materials & Surface Science Institute, University of Limerick, Limerick (Ireland); Plesch, G. [Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University, 84215 Bratislava (Slovakia); Kus, P.; Plecenik, A. [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, 84248 Bratislava (Slovakia)

    2015-05-15

    Highlights: • Surface potential of hydroxyapatite films were modified by focused electron beam. • Micron-sized domains of modified surface potential were created. • Wettability and surface free energy of the irradiated areas was studied. • Possible mechanisms of increased surface hydrophobicity are discussed. - Abstract: Arrays of micron-sized domains of modified surface potential were created on hydroxyapatite films by mid-energy (20 keV) electron beam irradiation available in a laboratory scanning electron microscope. The dosage of electron beam was varied between 10{sup −3} and 10{sup 3} μC/cm{sup 2} to inject charge into the film surface. Contrary to the conventional electrowetting theory, the dosage of injected charge used in creating such microdomains caused a gradual increase of the water contact angle from 57° to 93° due to the elimination of the polar component of the surface free energy. Surface contamination by carbonaceous species can be held only partially responsible for such behavior at lower dosage of electron beam. A transfer of free surface charge to water and an electron beam induced disruption of polar orientation of OH ions have been attributed to be influencial factors in the overall dewetting behavior.

  3. The influence of the surface atomic structure on surface diffusion

    International Nuclear Information System (INIS)

    Ghaleb, Dominique

    1984-03-01

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

  4. Electron acoustic nonlinear structures in planetary magnetospheres

    Science.gov (United States)

    Shah, K. H.; Qureshi, M. N. S.; Masood, W.; Shah, H. A.

    2018-04-01

    In this paper, we have studied linear and nonlinear propagation of electron acoustic waves (EAWs) comprising cold and hot populations in which the ions form the neutralizing background. The hot electrons have been assumed to follow the generalized ( r , q ) distribution which has the advantage that it mimics most of the distribution functions observed in space plasmas. Interestingly, it has been found that unlike Maxwellian and kappa distributions, the electron acoustic waves admit not only rarefactive structures but also allow the formation of compressive solitary structures for generalized ( r , q ) distribution. It has been found that the flatness parameter r , tail parameter q , and the nonlinear propagation velocity u affect the propagation characteristics of nonlinear EAWs. Using the plasmas parameters, typically found in Saturn's magnetosphere and the Earth's auroral region, where two populations of electrons and electron acoustic solitary waves (EASWs) have been observed, we have given an estimate of the scale lengths over which these nonlinear waves are expected to form and how the size of these structures would vary with the change in the shape of the distribution function and with the change of the plasma parameters.

  5. Electron-phonon interaction on an Al(001) surface

    International Nuclear Information System (INIS)

    Sklyadneva, I Yu; Chulkov, E V; Echenique, P M

    2008-01-01

    We report an ab initio study of the electron-phonon (e-ph) interaction and its contribution to the lifetime broadening of excited hole (electron) surface states on Al(001). The calculations based on density-functional theory were carried out using a linear response approach in the plane-wave pseudopotential representation. The obtained results show that both the electron-phonon coupling and the linewidth experience a weak variation with the energy and momentum position of a hole (electron) surface state in the energy band. An analysis of different contributions to the e-ph coupling reveals that bulk phonon modes turn out to be more involved in the scattering processes of excited electrons and holes than surface phonon modes. It is also shown that the role of the e-ph coupling in the broadening of the Rayleigh surface phonon mode is insignificant compared to anharmonic effects

  6. Structure of conduction electrons on polysilanes

    Energy Technology Data Exchange (ETDEWEB)

    Ichikawa, Tsuneki [Hokkaido Univ., Sapporo (Japan); Kumagai, Jun

    1998-10-01

    The orbital structures of conduction electrons on permethylated oligosilane, Si{sub 2n}(CH{sub 3}){sub 2n+2}(n = 2 - 8), and poly(cyclohexylmethylsilane) have been determined by the electron spin-echo envelope modulation signals of the radical anions of these silanes in a deuterated rigid matrix at 77 K. The conduction electron on permethylated oligosilane is delocalized over the entire main chain, whereas that on poly(cyclohexylmethylsilane) is localized on a part of the main chain composed of about six Si atoms. Quantum-chemical calculations suggest that Anderson localization due to fluctuation of {sigma} conjugation by conformational disorder of the main chain is responsible for the localization of both the conduction electron and the hole. (author)

  7. 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

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

    International Nuclear Information System (INIS)

    Guo, Yongling; Bo, Maolin; Wang, Yan; Liu, Yonghui; Sun, Chang Q.; Huang, Yongli

    2017-01-01

    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"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"+ electron holes, and polarized Ta dipoles. Oxidation proceeds in the following dynamics: oxygen gets electrons from two neighboring Ta atoms left behind Ta"+; the sp"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 insight into the

  9. Electronic structure of MgB2

    Indian Academy of Sciences (India)

    Abstract. Results of ab initio electronic structure calculations on the compound MgB2 using the. FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, c/a ratio and the bulk modulus, all of which are in excellent ...

  10. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)

    Abstract. Fe-based superconductors have drawn much attention during the last decade due to the presence of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity and magnetism. Extensive study of the electronic structure of these systems suggested the dominant ...

  11. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)

    2015-05-29

    May 29, 2015 ... Fe-based superconductors have drawn much attention during the last decade due to the presence of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity and magnetism. Extensive study of the electronic structure of these systems suggested the ...

  12. Electronic structure of MgB 2

    Indian Academy of Sciences (India)

    Results of ab initio electronic structure calculations on the compound MgB2 using the FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, / ratio and the bulk modulus, all of which are in excellent agreement with ...

  13. The electronic structure of antiferromagnetic chromium

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    1981-01-01

    The author has used the local spin density formalism to perform self-consistent calculations of the electronic structure of chromium in the non-magnetic and commensurate antiferromagnetic phases, as a function of the lattice parameter. A change of a few per cent in the atomic radius brings...

  14. Electronic structure calculations of calcium silicate hydrates

    International Nuclear Information System (INIS)

    Sterne, P.A.; Meike, A.

    1995-11-01

    Many phases in the calcium-silicate-hydrate system can develop in cement exposed over long periods of time to temperatures above 25 C. As a consequence, chemical reactions involving these phases can affect the relative humidity and water chemistry of a radioactive waste repository that contains significant amounts of cement. In order to predict and simulate these chemical reactions, the authors are developing an internally consistent database of crystalline Ca-Si-hydrate structures. The results of first principles electronic structure calculations on two such phases, wollastonite (CaSiO 3 ) and xonotlite (Ca 6 Si 6 O 17 (OH) 2 ), are reported here. The calculated ground state properties are in very good agreement with experiment, providing equilibrium lattice parameters within about 1--1.4% of the experimentally reported values. The roles of the different types of oxygen atoms, which are fundamental to understanding the energetics of crystalline Ca-Si-hydrates are briefly discussed in terms of their electronic state densities. The good agreement with experiment for the lattice parameters and the consistency of the electronic density of states features for the two structures demonstrate the applicability of these electronic structure methods in calculating the fundamental properties of these phases

  15. 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

  16. Electronic structures in ion-surface interactions

    International Nuclear Information System (INIS)

    Kiuchi, Masato; Takeuchi, Takae; Yamamoto, Masao.

    1997-01-01

    A chemical bond generated by the interaction between low energy ion and base was investigated by ab initio molecular orbital method. The effects of ion charge were studied by calculation of this method. When carbon ion approached to graphite base (C 24 H 12 ), the positive ion and the neutral atom covalently bonded, but the negative ion did not combine with it. When carbon ion was injected into h-BN base (B 12 N 12 H 12 , hexagonal system boron nitride), the positive ion and the neutron atom formed covalent bond and the van der Waals binding, and the negative ion interacted statically with it. (S.Y.)

  17. Positron annihilation induced Auger electron spectroscopic studies of oxide surfaces

    Science.gov (United States)

    Nadesalingam, Manori

    2005-03-01

    Defects on oxide surfaces are well known to play a key role in catalysis. TiO2, MgO, SiO2 surfaces were investigated using Time-Of-Flight Positron induced Auger Electron Spectroscopy (TOF-PAES). Previous work in bulk materials has demonstrated that positrons are particularly sensitive to charged defects. In PAES energetic electron emission results from Auger transitions initiated by annihilation of core electrons with positrons trapped in an image-potential well at the surface. Annealed samples in O2 environment show a strong Auger peak of Oxygen. The implication of these results will be discussed

  18. Electron emission and energy loss in grazing collisions of protons with insulator surfaces

    International Nuclear Information System (INIS)

    Gravielle, M. S.; Miraglia, J. E.; Aldazabal, I.; Arnau, A.; Ponce, V. H.; Aumayr, F.; Lederer, S.; Winter, H.

    2007-01-01

    Electron emission from LiF, KCl, and KI crystal surfaces during grazing collisions of swift protons is studied using a first-order distorted-wave formalism. Owing to the localized character of the electronic structure of these surfaces, we propose a model that allows us to describe the process as a sequence of atomic transitions from different target ions. Experimental results are presented for electron emission from LiF and KI and energy loss from KI surfaces. Calculations show reasonable agreement with these experimental data. The role played by the charge of the incident particle is also investigated

  19. Atomic and electronic structure of exfoliated black phosphorus

    International Nuclear Information System (INIS)

    Wu, Ryan J.; Topsakal, Mehmet; Jeong, Jong Seok; Wentzcovitch, Renata M.; Mkhoyan, K. Andre; Low, Tony; Robbins, Matthew C.; Haratipour, Nazila; Koester, Steven J.

    2015-01-01

    Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO 3 or H 3 PO 3 during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time

  20. Atomic and electronic structure of exfoliated black phosphorus

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Ryan J.; Topsakal, Mehmet; Jeong, Jong Seok; Wentzcovitch, Renata M.; Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (United States); Low, Tony; Robbins, Matthew C.; Haratipour, Nazila; Koester, Steven J. [Department of Electrical and Computer Engineering, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

    2015-11-15

    Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO{sub 3} or H{sub 3}PO{sub 3} during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time.

  1. Electronic structure classifications using scanning tunneling microscopy conductance imaging

    International Nuclear Information System (INIS)

    Horn, K.M.; Swartzentruber, B.S.; Osbourn, G.C.; Bouchard, A.; Bartholomew, J.W.

    1998-01-01

    The electronic structure of atomic surfaces is imaged by applying multivariate image classification techniques to multibias conductance data measured using scanning tunneling microscopy. Image pixels are grouped into classes according to shared conductance characteristics. The image pixels, when color coded by class, produce an image that chemically distinguishes surface electronic features over the entire area of a multibias conductance image. Such open-quotes classedclose quotes images reveal surface features not always evident in a topograph. This article describes the experimental technique used to record multibias conductance images, how image pixels are grouped in a mathematical, classification space, how a computed grouping algorithm can be employed to group pixels with similar conductance characteristics in any number of dimensions, and finally how the quality of the resulting classed images can be evaluated using a computed, combinatorial analysis of the full dimensional space in which the classification is performed. copyright 1998 American Institute of Physics

  2. 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.

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

    KAUST Repository

    Giugni, Andrea; Torre, Bruno; Toma, Andrea; Francardi, Marco; Malerba, Mario; Alabastri, Alessandro; Proietti Zaccaria, Remo; Stockman, Mark Mark; Di Fabrizio, Enzo M.

    2013-01-01

    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.

  4. Surface Chloride Levels in Colorado Structural Concrete

    Science.gov (United States)

    2018-01-01

    This project focused on the chloride-induced corrosion of reinforcing steel in structural concrete. The primary goal of this project is to analyze the surface chloride concentration level of the concrete bridge decks throughout Colorado. The study in...

  5. Architectural Surfaces and Structures from Circular Arcs

    KAUST Repository

    Shi, Ling

    2013-01-01

    the most attention from geometry researchers. In this thesis, we aim to realize this process with simple geometric primitives, circular arcs. We investigate architectural surfaces and structures consisting of circular arcs. Our focus is lying on how

  6. Study of the electronic structure of pure aluminium, aluminium oxide and nitride by spectroscopy of electrons excited under electronic and photonic bombardment (X and UV)

    International Nuclear Information System (INIS)

    Gautier-Soyer, Martine

    1985-01-01

    This research thesis reports the use of electron spectroscopy with electrons excited under electronic or photonic (X or UV) bombardment for the study of electronic state density of aluminium, aluminium oxide (Al 2 O 3 ) and aluminium nitride (AlN). The objective is to get an insight into phenomena related to technological problems of adherence, wear, lubrication, corrosion or breakdown met in metals, insulators and semiconductors. The author highlighted the presence of occupied surface states on Al(111) and Al(100), and electronic levels localised in the forbidden band of Al 2 O 3 and AlN, induced by structural defects which promote surface reactivity [fr

  7. Designing visual appearance using a structured surface

    DEFF Research Database (Denmark)

    Johansen, Villads Egede; Thamdrup, Lasse Højlund; Smitrup, Christian

    2015-01-01

    followed by numerical and experimental verification. The approach comprises verifying all design and fabrication steps required to produce a desired appearance. We expect that the procedure in the future will yield structurally colored surfaces with appealing prescribed visual appearances.......We present an approach for designing nanostructured surfaces with prescribed visual appearances, starting at design analysis and ending with a fabricated sample. The method is applied to a silicon wafer structured using deep ultraviolet lithography and dry etching and includes preliminary design...

  8. Structured electron beams from nano-engineered cathodes

    Energy Technology Data Exchange (ETDEWEB)

    Lueangaramwong, A. [NICADD, DeKalb; Mihalcea, D. [NICADD, DeKalb; Andonian, G. [RadiaBeam Tech.; Piot, P. [Fermilab

    2017-03-07

    The ability to engineer cathodes at the nano-scale have open new possibilities such as enhancing quantum eciency via surface-plasmon excitation, forming ultra-low-emittance beams, or producing structured electron beams. In this paper we present numerical investigations of the beam dynamics associated to this class of cathode in the weak- and strong-field regimes.We finally discuss the possible applications of some of the achievable cathode patterns when coupled with other phase space manipulations.

  9. Scanning electron microscopic evaluation of root canal surfaces ...

    African Journals Online (AJOL)

    Scanning electron microscopic evaluation of root canal surfaces prepared with three rotary endodontic systems: Lightspeed, ProTaper and EndoWave. ... fracture with LightSpeed (LS), ProTaper (PT) and EndoWave (Ew) rotary instruments.

  10. An automatic chip structure optical inspection system for electronic components

    Science.gov (United States)

    Song, Zhichao; Xue, Bindang; Liang, Jiyuan; Wang, Ke; Chen, Junzhang; Liu, Yunhe

    2018-01-01

    An automatic chip structure inspection system based on machine vision is presented to ensure the reliability of electronic components. It consists of four major modules, including a metallographic microscope, a Gigabit Ethernet high-resolution camera, a control system and a high performance computer. An auto-focusing technique is presented to solve the problem that the chip surface is not on the same focusing surface under the high magnification of the microscope. A panoramic high-resolution image stitching algorithm is adopted to deal with the contradiction between resolution and field of view, caused by different sizes of electronic components. In addition, we establish a database to storage and callback appropriate parameters to ensure the consistency of chip images of electronic components with the same model. We use image change detection technology to realize the detection of chip images of electronic components. The system can achieve high-resolution imaging for chips of electronic components with various sizes, and clearly imaging for the surface of chip with different horizontal and standardized imaging for ones with the same model, and can recognize chip defects.

  11. III - V semiconductor structures for biosensor and molecular electronics applications

    Energy Technology Data Exchange (ETDEWEB)

    Luber, S M

    2007-01-15

    The present work reports on the employment of III-V semiconductor structures to biosensor and molecular electronics applications. In the first part a sensor based on a surface-near two dimensional electron gas for a use in biological environment is studied. Such a two dimensional electron gas inherently forms in a molecular beam epitaxy (MBE) grown, doped aluminum gallium arsenide - gallium arsenide (AlGaAs-GaAs) heterostructure. Due to the intrinsic instability of GaAs in aqueous solutions the device is passivated by deposition of a monolayer of 4'-substituted mercaptobiphenyl molecules. The influence of these molecules which bind to the GaAs via a sulfur group is investigated by Kelvin probe measurements in air. They reveal a dependence of GaAs electron affinity on the intrinsic molecular dipole moment of the mercaptobiphenyls. Furthermore, transient surface photovoltage measurements are presented which demonstrate an additional influence of mercaptobiphenyl chemisorption on surface carrier recombination rates. As a next step, the influence of pH-value and salt concentration upon the sensor device is discussed based on the results obtained from sensor conductance measurements in physiological solutions. A dependence of the device surface potential on both parameters due to surface charging is deduced. Model calculations applying Poisson-Boltzmann theory reveal as possible surface charging mechanisms either the adsorption of OH- ions on the surface, or the dissociation of OH groups in surface oxides. A comparison between simulation settings and physical device properties indicate the OH- adsorption as the most probable mechanism. In the second part of the present study the suitability of MBE grown III-V semiconductor structures for molecular electronics applications is examined. In doing so, a method to fabricate nanometer separated, coplanar, metallic electrodes based on the cleavage of a supporting AlGaAs-GaAs heterostructure is presented. This is followed by a

  12. III - V semiconductor structures for biosensor and molecular electronics applications

    Energy Technology Data Exchange (ETDEWEB)

    Luber, S.M.

    2007-01-15

    The present work reports on the employment of III-V semiconductor structures to biosensor and molecular electronics applications. In the first part a sensor based on a surface-near two dimensional electron gas for a use in biological environment is studied. Such a two dimensional electron gas inherently forms in a molecular beam epitaxy (MBE) grown, doped aluminum gallium arsenide - gallium arsenide (AlGaAs-GaAs) heterostructure. Due to the intrinsic instability of GaAs in aqueous solutions the device is passivated by deposition of a monolayer of 4'-substituted mercaptobiphenyl molecules. The influence of these molecules which bind to the GaAs via a sulfur group is investigated by Kelvin probe measurements in air. They reveal a dependence of GaAs electron affinity on the intrinsic molecular dipole moment of the mercaptobiphenyls. Furthermore, transient surface photovoltage measurements are presented which demonstrate an additional influence of mercaptobiphenyl chemisorption on surface carrier recombination rates. As a next step, the influence of pH-value and salt concentration upon the sensor device is discussed based on the results obtained from sensor conductance measurements in physiological solutions. A dependence of the device surface potential on both parameters due to surface charging is deduced. Model calculations applying Poisson-Boltzmann theory reveal as possible surface charging mechanisms either the adsorption of OH- ions on the surface, or the dissociation of OH groups in surface oxides. A comparison between simulation settings and physical device properties indicate the OH- adsorption as the most probable mechanism. In the second part of the present study the suitability of MBE grown III-V semiconductor structures for molecular electronics applications is examined. In doing so, a method to fabricate nanometer separated, coplanar, metallic electrodes based on the cleavage of a supporting AlGaAs-GaAs heterostructure is presented. This is followed

  13. 3D Printed structural electronics: embedding and connecting electronic components into freeform electronic devices

    NARCIS (Netherlands)

    Maalderink, H.H.H.; Bruning, F.B.J.; Schipper, M.M.R. de; Werff, J.J.J. van der; Germs, W.W.C.; Remmers, J.J.C.; Meinders, E.R.

    2018-01-01

    The need for personalised and smart products drives the development of structural electronics with mass-customisation capability. A number of challenges need to be overcome in order to address the potential of complete free form manufacturing of electronic devices. One key challenge is the

  14. 3D Printed structural electronics : embedding and connecting electronic components into freeform electronic devices

    NARCIS (Netherlands)

    Maalderink, H.H.; Bruning, F.B.J.; de Schipper, M.R.; van der Werff, J.J.; Germs, W.C.; Remmers, J.J.C.; Meinders, E.R.

    2018-01-01

    The need for personalised and smart products drives the development of structural electronics with mass-customisation capability. A number of challenges need to be overcome in order to address the potential of complete free form manufacturing of electronic devices. One key challenge is the

  15. Electronic structure of super heavy atoms revisited

    International Nuclear Information System (INIS)

    Gitman, D M; Levin, A D; Tyutin, I V; Voronov, B L

    2013-01-01

    The electronic structure of an atom with Z ⩽ Z c = 137 can be described by the Dirac equation with the Coulomb field of a point charge Ze. It was believed that the Dirac equation with Z > Z c poses difficulties because the formula for the lower energy level of the Dirac Hamiltonian formally gives imaginary eigenvalues. But a strict mathematical consideration shows that difficulties with the electronic spectrum for Z > Z c do not arise if the Dirac Hamiltonian is correctly defined as a self-adjoint operator. In this paper, we briefly summarize the main physical results of that consideration in a form suitable for physicists with some additional new details and numerical calculations of the electronic spectra. (comment)

  16. Electronic Structure of Strongly Correlated Materials

    CERN Document Server

    Anisimov, Vladimir

    2010-01-01

    Electronic structure and physical properties of strongly correlated materials containing elements with partially filled 3d, 4d, 4f and 5f electronic shells is analyzed by Dynamical Mean-Field Theory (DMFT). DMFT is the most universal and effective tool used for the theoretical investigation of electronic states with strong correlation effects. In the present book the basics of the method are given and its application to various material classes is shown. The book is aimed at a broad readership: theoretical physicists and experimentalists studying strongly correlated systems. It also serves as a handbook for students and all those who want to be acquainted with fast developing filed of condensed matter physics.

  17. The structure of reconstructed chalcopyrite surfaces

    Science.gov (United States)

    Thinius, Sascha; Islam, Mazharul M.; Bredow, Thomas

    2018-03-01

    Chalcopyrite (CuFeS2) surfaces are of major interest for copper exploitation in aqueous solution, called leaching. Since leaching is a surface process knowledge of the surface structure, bonding pattern and oxidation states is important for improving the efficiency. At present such information is not available from experimental studies. Therefore a detailed computational study of chalcopyrite surfaces is performed. The structures of low-index stoichiometric chalcopyrite surfaces {hkl} h, k, l ∈ {0, 1, 2} have been studied with density functional theory (DFT) and global optimization strategies. We have applied ab initio molecular dynamics (MD) in combination with simulated annealing (SA) in order to explore possible reconstructions via a minima hopping (MH) algorithm. In almost all cases reconstruction involving substantial rearrangement has occurred accompanied by reduction of the surface energy. The analysis of the change in the coordination sphere and migration during reconstruction reveals that S-S dimers are formed on the surface. Further it was observed that metal atoms near the surface move toward the bulk forming metal alloys passivated by sulfur. The obtained surface energies of reconstructed surfaces are in the range of 0.53-0.95 J/m2.

  18. Surface analysis by electron spectroscopy. General concepts and applications

    International Nuclear Information System (INIS)

    Feliu, S.

    1993-01-01

    An introduction is made to the techniques of electron spectroscopy (XPS and AES) used in the study of surface phenomena. Their theoretical principles, the singular information supplied by these techniques and their basic instrumentation (vacuum systems, excitation sources and electron analysers) are described. A revision of their applications to the Materials Science and the Corrosion Sciences is also made. Author. 44 refs

  19. Engineered Surfaces to Control Secondary Electron Yield for Multipactor Suppression

    Science.gov (United States)

    2017-09-14

    Air Force Institute of Technology AFIT Scholar Theses and Dissertations 9-14-2017 Engineered Surfaces to Control Secondary Electron Yield for...Multipactor Suppression James M. Sattler Follow this and additional works at: https://scholar.afit.edu/etd Part of the Electrical and Electronics Commons... TECHNOLOGY Wright-Patterson Air Force Base, Ohio DISTRIBUTION STATEMENT A. APPROVED FOR PUBLIC RELEASE; DISTRIBUTION UNLIMITED

  20. Electron emission from tungsten surface induced by neon ions

    International Nuclear Information System (INIS)

    Xu, Zhongfeng; Zeng, Lixia; Zhao, Yongtao; Liu, Xueliang; Xiao, Guoqing; Li, Fuli; Cheng, Rui; Zhang, Xiaoan; Ren, Jieru; Zhou, Xianming; Wang, Xing; Lei, Yu; Li, Yongfeng; Yu, Yang

    2014-01-01

    The electron emission from W surface induced by Ne q+ has been measured. For the same charge state, the electron yield gradually increases with the projectile velocity. Meanwhile, the effect of the potential energy of projectile has been found obviously. Our results give the critical condition for ''trampoline effect''

  1. Electron emission from tungsten surface induced by neon ions

    Science.gov (United States)

    Xu, Zhongfeng; Zeng, Lixia; Zhao, Yongtao; Cheng, Rui; Zhang, Xiaoan; Ren, Jieru; Zhou, Xianming; Wang, Xing; Lei, Yu; Li, Yongfeng; Yu, Yang; Liu, Xueliang; Xiao, Guoqing; Li, Fuli

    2014-04-01

    The electron emission from W surface induced by Neq+ has been measured. For the same charge state, the electron yield gradually increases with the projectile velocity. Meanwhile, the effect of the potential energy of projectile has been found obviously. Our results give the critical condition for "trampoline effect".

  2. Electronic band structures of binary skutterudites

    International Nuclear Information System (INIS)

    Khan, Banaras; Aliabad, H.A. Rahnamaye; Saifullah; Jalali-Asadabadi, S.; Khan, Imad; Ahmad, Iftikhar

    2015-01-01

    The electronic properties of complex binary skutterudites, MX 3 (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures

  3. Electronic band structures of binary skutterudites

    Energy Technology Data Exchange (ETDEWEB)

    Khan, Banaras [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Aliabad, H.A. Rahnamaye [Department of Physics, Hakim Sabzevari University, Sabzevar (Iran, Islamic Republic of); Saifullah [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Jalali-Asadabadi, S. [Department of Physics, Faculty of Science, University of Isfahan (UI), 81744 Isfahan (Iran, Islamic Republic of); Khan, Imad [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Ahmad, Iftikhar, E-mail: ahma5532@gmail.com [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan)

    2015-10-25

    The electronic properties of complex binary skutterudites, MX{sub 3} (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures.

  4. The Effects of Surface Reconstruction and Electron-Positron Correlation on the Annihilation Characteristics of Positrons Trapped at Semiconductor Surfaces

    International Nuclear Information System (INIS)

    Fazleev, N. G.; Jung, E.; Weiss, A. H.

    2009-01-01

    Experimental positron annihilation induced Auger electron spectroscopy (PAES) data from Ge(100) and Ge(111) surfaces display several strong Auger peaks corresponding to M 4,5 N 1 N 2,3 , M 2,3 M 4,5 M 4,5 , M 2,3 M 4,5 V, and M 1 M 4,5 M 4,5 Auger transitions. The integrated peak intensities of Auger transitions have been used to obtain experimental annihilation probabilities for the Ge 3d and 3p core electrons. The experimental data were analyzed by performing theoretical studies of the effects of surface reconstructions and electron-positron correlations on image potential induced surface states and annihilation characteristics of positrons trapped at the reconstructed Ge(100) and Ge(111) surfaces. Calculations of positron surface states and annihilation characteristics have been performed for Ge(100) surface with (2x1), (2x2), and (4x2) reconstructions, and for Ge(111) surface with c(2x8) reconstruction. Estimates of the positron binding energy and annihilation characteristics reveal their sensitivity to the specific atomic structure of the topmost layers of the semiconductor and to the approximations used to describe electron-positron correlations. The results of these theoretical studies are compared with the ones obtained for the reconstructed Si(100)-(2x1) and Si(111)-(7x7) surfaces.

  5. 30 CFR 75.1708-1 - Surface structures; fireproof construction.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Surface structures; fireproof construction. 75... Surface structures; fireproof construction. Structures of fireproof construction is interpreted to mean structures with fireproof exterior surfaces. ...

  6. Sub-µm structured lotus surfaces manufacturing

    DEFF Research Database (Denmark)

    Worgull, Matthias; Heckele, Mathias; Mappes, Timo

    2009-01-01

    . Unlike to stochastic methods, patterning with a LIGA-mold insert it is possible to structure surfaces very uniformly or even with controlled variations (e.g., with gradients). In this paper we present the process chain to realize polymer sub-lm structures with minimum lateral feature size of 400 nm...

  7. Sub-µ structured Lotus Surfaces Manufacturing

    DEFF Research Database (Denmark)

    Worgull, Matthias; Heckele, Mathias; Mappes, Timo

    2008-01-01

    . Unlike to stochastic methods, patternin¬g with a LIGA-mold insert it is possible to structure surfaces very uniformly or even with controlled variations (e.g. with gradients). In this paper we present the process chain to realize polymer sub-micro structures with minimum lateral feature size of 400 nm...

  8. MR imaging of brain surface structures

    International Nuclear Information System (INIS)

    Katada, Kazuhiro; Anno, Hirofumi; Takesita, Gen; Koga, Sukehiko; Kanno, Tetuo; Sakakibara, Tatuo; Yamada, Kazuhiro; Suzuki, Hirokazu; Saito, Sigeki.

    1989-01-01

    An imaging technique that permits direct and non-invasive visualization of brain surface structures was proposed. This technique (Surface anatomy scanning, SAS) consists of long TE-long TR spin echo sequence, thick slice and surface coil. Initial clinical trials in 31 patients with various cerebral pathology showed excellent visualization of sulci, gyri and major cortical veins on the lateral surface of the brain together with cortical and subcortical lesions. Our preliminary results indicate that the SAS is an effective method for the diagnosis and localization of cortical and subcortical pathology, and the possible application of SAS to the surgical and the radiation therapy planning is sugessted. (author)

  9. Electronic structure of Pu carbides: photoelectron spectroscopy

    Czech Academy of Sciences Publication Activity Database

    Gouder, T.; Havela, L.; Shick, Alexander; Huber, F.

    2008-01-01

    Roč. 403, č. 5-9 (2008), s. 852-853 ISSN 0921-4526 R&D Projects: GA AV ČR(CZ) IAA100100530 Grant - others:EU(XE) RITA -CT-2006-026176 Institutional research plan: CEZ:AV0Z10100520 Keywords : photoemission * electronic structure * plutonium Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.822, year: 2008

  10. Structural and electronic properties of thallium compounds

    International Nuclear Information System (INIS)

    Paliwal, Neetu; Srivastava, Vipul

    2016-01-01

    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 (a_0), bulk modulus (B_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.

  11. 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.

  12. Structural dynamics of electronic and photonic systems

    CERN Document Server

    Suhir, Ephraim; Steinberg, David S

    2011-01-01

    The proposed book will offer comprehensive and versatile methodologies and recommendations on how to determine dynamic characteristics of typical micro- and opto-electronic structural elements (printed circuit boards, solder joints, heavy devices, etc.) and how to design a viable and reliable structure that would be able to withstand high-level dynamic loading. Particular attention will be given to portable devices and systems designed for operation in harsh environments (such as automotive, aerospace, military, etc.)  In-depth discussion from a mechanical engineer's viewpoint will be conducte

  13. TED analysis of the Si(113) surface structure

    Science.gov (United States)

    Suzuki, T.; Minoda, H.; Tanishiro, Y.; Yagi, K.

    1999-09-01

    We carried out a TED (transmission electron diffraction) analysis of the Si(113) surface structure. The TED patterns taken at room temperature showed reflections due to the 3×2 reconstructed structure. The TED pattern indicated that a glide plane parallel to the direction suggested in some models is excluded. We calculated the R-factors (reliability factors) for six surface structure models proposed previously. All structure models with energy-optimized atomic positions have large R-factors. After revision of the atomic positions, the R-factors of all the structure models decreased below 0.3, and the revised version of Dabrowski's 3×2 model has the smallest R-factor of 0.17.

  14. Backscattering of projectile-bound electrons from solid surfaces

    International Nuclear Information System (INIS)

    Tobisch, M.; Schosnig, M.; Kroneberger, K.; Kuzel, M.; Maier, R.; Jung, M.; Fiedler, C.; Rothard, H.; Clouvas, A.; Suarez, S.; Groeneveld, K.O.

    1994-01-01

    The contribution of projectile ionization (PI) to secondary electron emission is studied by collision of H 2 + and H 3 + ions (400 keV/u and 700 keV/u) with carbon, copper and gold targets (600 A). The measured doubly differential intensity distribution shows a peak of lost projectile electrons near - v p . We describe the subtraction of the contribution of target ionization (TI), and compare the remaining electron intensities with a BEA calculation. For solids we observe a strong energy shift of the electron loss peak, which is compared with the influence of electron transport and binding energy. Furthermore, the low energy tail of the electron loss peak indicates the simultaneous occurrence of PI and TI. Finally we discuss the influence of surface conditions and the dependence of the observation angles on the measured electron intensities. (orig.)

  15. Electronic structure of disordered Cu-Ag alloys

    International Nuclear Information System (INIS)

    Razee, S.S.A.

    1994-08-01

    We present a self-consistent-field Korringa-Kohn-Rostoker coherent potential approximation study of the electronic structure of disordered Cu x Ag 1-x alloys for x=0.0, 0.25, 0.50, 0.75 and 1.0. In particular, we focus on the Fermi surface, density of states, and Bloch spectral density, and study how they evolve as a function of x. We find that, Fermi surface dimensions have a non-linear composition dependence. The disorder-induced smearing of the Fermi surface, as expected, is very high along the direction; both the Cu and Ag Fermi surfaces have a neck in this direction. Whenever possible we have compared our results with the available experimental data. (author). 34 refs, 4 figs

  16. 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.

  17. Correlated electronic structure of CeN

    Energy Technology Data Exchange (ETDEWEB)

    Panda, S.K., E-mail: swarup.panda@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Di Marco, I. [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Delin, A. [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); KTH Royal Institute of Technology, School of Information and Communication Technology, Department of Materials and Nano Physics, Electrum 229, SE-164 40 Kista (Sweden); KTH Royal Institute of Technology, Swedish e-Science Research Center (SeRC), SE-100 44 Stockholm (Sweden); Eriksson, O., E-mail: olle.eriksson@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden)

    2016-04-15

    Highlights: • The electronic structure of CeN is studied within the GGA+DMFT approach using SPTF and Hubbard I approximation. • 4f spectral functions from SPTF and Hubbard I are coupled to explain the various spectroscopic manifestations of CeN. • The calculated XPS and BIS spectra show good agreement with the corresponding experimental spectra. • The contribution of the various l-states and the importance of cross-sections for the photoemission process are analyzed. - Abstract: We have studied in detail the electronic structure of CeN including spin orbit coupling (SOC) and electron–electron interaction, within the dynamical mean-field theory combined with density-functional theory in generalized gradient approximation (GGA+DMFT). The effective impurity problem has been solved through the spin-polarized T-matrix fluctuation-exchange (SPTF) solver and the Hubbard I approximation (HIA). The calculated l-projected atomic partial densities of states and the converged potential were used to obtain the X-ray-photoemission-spectra (XPS) and Bremstrahlung Isochromat spectra (BIS). Following the spirit of Gunnarsson–Schonhammer model, we have coupled the SPTF and HIA 4f spectral functions to explain the various spectroscopic manifestations of CeN. Our computed spectra in such a coupled scheme explain the experimental data remarkably well, establishing the validity of our theoretical model in analyzing the electronic structure of CeN. The contribution of the various l-states in the total spectra and the importance of cross sections are also analyzed in detail.

  18. Electronic structure theory of the superheavy elements

    Energy Technology Data Exchange (ETDEWEB)

    Eliav, Ephraim, E-mail: ephraim@tau.ac.il [School of Chemistry, Tel Aviv University, 6997801 Tel Aviv (Israel); Fritzsche, Stephan, E-mail: s.fritzsche@gsi.de [Helmholtz-Institut Jena, Fröbelstieg 3, D-07743 Jena (Germany); Theoretisch-Physikalisches Institut, Friedrich-Schiller-Universität Jena, D-07743 Jena (Germany); Kaldor, Uzi, E-mail: kaldor@tau.ac.il [School of Chemistry, Tel Aviv University, 6997801 Tel Aviv (Israel)

    2015-12-15

    High-accuracy calculations of atomic properties of the superheavy elements (SHE) up to element 122 are reviewed. The properties discussed include ionization potentials, electron affinities and excitation energies, which are associated with the spectroscopic and chemical behavior of these elements, and are therefore of considerable interest. Accurate predictions of these quantities require high-order inclusion of relativity and electron correlation, as well as large, converged basis sets. The Dirac–Coulomb–Breit Hamiltonian, which includes all terms up to second order in the fine-structure constant α, serves as the framework for the treatment; higher-order Lamb shift terms are considered in some selected cases. Electron correlation is treated by either the multiconfiguration self-consistent-field approach or by Fock-space coupled cluster theory. The latter is enhanced by the intermediate Hamiltonian scheme, allowing the use of larger model (P) spaces. The quality of the calculations is assessed by applying the same methods to lighter homologs of the SHEs and comparing with available experimental information. Very good agreement is obtained, within a few hundredths of an eV, and similar accuracy is expected for the SHEs. Many of the properties predicted for the SHEs differ significantly from what may be expected by straightforward extrapolation of lighter homologs, demonstrating that the structure and chemistry of SHEs are strongly affected by relativity. The major scientific challenge of the calculations is to find the electronic structure and basic atomic properties of the SHE and assign its proper place in the periodic table. Significant recent developments include joint experimental–computational studies of the excitation spectrum of Fm and the ionization energy of Lr, with excellent agreement of experiment and theory, auguring well for the future of research in the field.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-06-15

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

  20. Spectral-Product Methods for Electronic Structure Calculations (Preprint)

    National Research Council Canada - National Science Library

    Langhoff, P. W; Mills, J. E; Boatz, J. A

    2006-01-01

    .... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...

  1. Spectral-Product Methods for Electronic Structure Calculations (Postprint)

    National Research Council Canada - National Science Library

    Langhoff, P. W; Hinde, R. J; Mills, J. D; Boatz, J. A

    2007-01-01

    .... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...

  2. 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

  3. Dynamic, electronically switchable surfaces for membrane protein microarrays.

    Science.gov (United States)

    Tang, C S; Dusseiller, M; Makohliso, S; Heuschkel, M; Sharma, S; Keller, B; Vörös, J

    2006-02-01

    Microarray technology is a powerful tool that provides a high throughput of bioanalytical information within a single experiment. These miniaturized and parallelized binding assays are highly sensitive and have found widespread popularity especially during the genomic era. However, as drug diagnostics studies are often targeted at membrane proteins, the current arraying technologies are ill-equipped to handle the fragile nature of the protein molecules. In addition, to understand the complex structure and functions of proteins, different strategies to immobilize the probe molecules selectively onto a platform for protein microarray are required. We propose a novel approach to create a (membrane) protein microarray by using an indium tin oxide (ITO) microelectrode array with an electronic multiplexing capability. A polycationic, protein- and vesicle-resistant copolymer, poly(l-lysine)-grafted-poly(ethylene glycol) (PLL-g-PEG), is exposed to and adsorbed uniformly onto the microelectrode array, as a passivating adlayer. An electronic stimulation is then applied onto the individual ITO microelectrodes resulting in the localized release of the polymer thus revealing a bare ITO surface. Different polymer and biological moieties are specifically immobilized onto the activated ITO microelectrodes while the other regions remain protein-resistant as they are unaffected by the induced electrical potential. The desorption process of the PLL-g-PEG is observed to be highly selective, rapid, and reversible without compromising on the integrity and performance of the conductive ITO microelectrodes. As such, we have successfully created a stable and heterogeneous microarray of biomolecules by using selective electronic addressing on ITO microelectrodes. Both pharmaceutical diagnostics and biomedical technology are expected to benefit directly from this unique method.

  4. Synthesis, structural and surface morphological characterizations of ...

    African Journals Online (AJOL)

    Sulfated zirconia (SZ) nanoparticles (NPs) were successfully synthesized and deposited via chemical route called sol-gel technique. The structural, morphological, and optical properties the samples were investigated by X-ray diffraction (XRD), Energy Dispersive X-ray Spectrometry (EDX), Scanning Electron Microscopy ...

  5. Electronic structure and superconductivity of europium

    International Nuclear Information System (INIS)

    Nixon, Lane W.; Papaconstantopoulos, D.A.

    2010-01-01

    We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane-wave method in the local-density approximation. The frozen-core approximation was used with a semi-empirical shift of the f-states energies in the radial Schroedinger equation to move the occupied 4f valence states below the Γ 1 energy and into the core. This shift of the highly localized f-states yields the correct europium phase ordering with lattice parameters and bulk moduli in good agreement with experimental data. The calculated superconductivity properties under pressure for the bcc and hcp structures are also found to agree with and follow a T c trend similar to recent measurement by Debessai et al.

  6. Electromagnetic Radiation of Electrons in Periodic Structures

    CERN Document Server

    Potylitsyn, Alexander Petrovich

    2011-01-01

    Periodic magnetic structures (undulators) are widely used in accelerators to generate monochromatic undulator radiation (UR) in the range from far infrared to the hard X-ray region. Another periodic crystalline structure is used to produce quasimonochromatic polarized photon beams via the coherent bremsstrahlung mechanism (CBS). Due to such characteristics as monochromaticity, polarization and adjustability, these types of radiation is of large interest for applied and basic research of accelerator-emitted radiation. The book provides a detailed overview of the fundamental principles behind electromagnetic radiation emitted from accelerated charged particles (e.g. UR, CBS, radiation of fast electrons in Laser flash fields) as well as a unified description of relatively new radiation mechanisms which attracted great interest in recent years. This are the so-called polarization radiation excited by the Coulomb field of incident particles in periodic structures, parametric X-rays, resonant transition radiation a...

  7. Boson structure functions from inelastic electron scattering

    International Nuclear Information System (INIS)

    De Jager, C.W.

    1986-01-01

    The even /sup 104-110/Pd isotopes and /sup 196/Pt have been investigated at NIKHEF-K by high-resolution inelastic electron scattering. A new IBA-2 calculation has been performed for the Pd isotopes, in which the ratio of the proton and neutron coupling constants is taken from pion scattering. One set of boson structure functions sufficed for the description of the first and second E2-excitations in all Pd isotopes. The data showed no sensitivity for different structure functions for proton and neutron bosons. A preliminary analysis of a number of negative parity states (3/sup -/,5/sup -/ and 7/sup -/), observed in /sup 196/Pt, was performed through the introduction of an f-boson. The first E4-excitation in the palladium isotopes can be reasonably described with a β-structure function, but all other E4-excitations require the introduction of g-boson admixtures

  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. Projected quasiparticle theory for molecular electronic structure

    Science.gov (United States)

    Scuseria, Gustavo E.; Jiménez-Hoyos, Carlos A.; Henderson, Thomas M.; Samanta, Kousik; Ellis, Jason K.

    2011-09-01

    We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately broken and restored in a self-consistent variation-after-projection approach. We show that the resulting method yields a comprehensive black-box treatment of static correlations with effective one-electron (mean-field) computational cost. The ensuing wave function is of multireference character and permeates the entire Hilbert space of the problem. The energy expression is different from regular HFB theory but remains a functional of an independent quasiparticle density matrix. All reduced density matrices are expressible as an integration of transition density matrices over a gauge grid. We present several proof-of-principle examples demonstrating the compelling power of projected quasiparticle theory for quantum chemistry.

  10. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Swarts, C.A.

    1979-01-01

    The results of various theories for the angular distribution of electrons photoemitted from the outermost p-shell of rare gas atoms are compared. The theories compared are the local density theories of Slater (X/sub α/) and of Hohenberg, Kohn and Sham, the pseudopotential method, Hartree-Fock theory as evaluated by Kennedy and Manson, and Amusia's random phase approximation with exchange (RPAE). Extended Huekel theory is applied to GaAs, GaP, and to the nitrogen isoelectronic trap in GaAs and GaP. The computer perfect crystal band structures are found to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are calculated using a cluster model. By means of model calculations for an independent electron metal, exact lineshapes are obtained for the photon absorption, emission and photoemission spectra of deep core states. 97 references

  11. Projective and superconformal structures on surfaces

    International Nuclear Information System (INIS)

    Harvey, W.J.

    1990-01-01

    Much attention has recently been given to the study of super Riemann surfaces. Detailed accounts of these objects and their infinitesimal deformation theory are referenced where they are fitted into the framework of complex supermanifolds, superconformal structures and graded sheaves. One difficulty, which seems even more of a barrier than in the case of classical deformations of Riemann surface structure, is the lack of a good global description of super-moduli spaces. In this note, we outline an approach which places the theory in the classical setting of projective structures on variable Riemann surfaces. We explain how to construct a distribution (family of vector subspaces) inside the holomorphic cotangent space to the moduli space M g of Riemann surfaces with genus g and furnished with a level-4 homology structure, such that the corresponding rank-(2g-2) complex vector bundle models the soul deformations of a family of super-Riemann surfaces. The keystone in this construction is the existence of holomorphic sections for the space of non-singular odd theta characteristics on C g the universal curve over M g . (author)

  12. Anomalous electronic structure and magnetoresistance in TaAs2.

    Science.gov (United States)

    Luo, Yongkang; McDonald, R D; Rosa, P F S; Scott, B; Wakeham, N; Ghimire, N J; Bauer, E D; Thompson, J D; Ronning, F

    2016-06-07

    The change in resistance of a material in a magnetic field reflects its electronic state. In metals with weakly- or non-interacting electrons, the resistance typically increases upon the application of a magnetic field. In contrast, negative magnetoresistance may appear under some circumstances, e.g., in metals with anisotropic Fermi surfaces or with spin-disorder scattering and semimetals with Dirac or Weyl electronic structures. Here we show that the non-magnetic semimetal TaAs2 possesses a very large negative magnetoresistance, with an unknown scattering mechanism. Density functional calculations find that TaAs2 is a new topological semimetal [ℤ2 invariant (0;111)] without Dirac dispersion, demonstrating that a negative magnetoresistance in non-magnetic semimetals cannot be attributed uniquely to the Adler-Bell-Jackiw chiral anomaly of bulk Dirac/Weyl fermions.

  13. Few-cycle surface plasmon enhanced electron acceleration

    International Nuclear Information System (INIS)

    Racz, P.; Lenner, M.; Kroo, N.; Farkas, Gy.; Dombi, P.; Takao Fuji; Krausz, F.; Irvine, S.E.; Elezzabi, A.Y.

    2010-01-01

    Complete text of publication follows. It is possible to generate high-quality ultrafast electron beams with keV energy based on surface plasmon-enhanced electron acceleration. The beam generated this way can be also used to investigate ultrafast phenomena in the plasmon field. For the better understanding of the temporal behavior of these ultrafast surface processes we carried out time-resolved experiments with 5.5 fs laser pulses for the first time. In this experiment, we executed an autocorrelation measurement with an ultra-broadband interferometer. By generating surface plasmons at the output of the interferometer, we measured the plasmonic photocurrent as a function of the delay between the interferometer arms. Figure (a) shows a typical measured result, and figure (b) shows the fourth order calculated autocorrelation function of the 5.5 fs long laser pulse, corresponding to the fourth order nonlinearity of the electron emission process. According to the correspondence of these two curves, we can also state that the length of the generated surface plasmon pulse is only 2-3 optical cycles. As a further experiment, we executed spectrally resolved measurements of the electron beam at higher intensities. According to these results, it is possible to reach electron beams with keV energy in the few-cycle regime too. It was found that the field strength of the surface plasmons is x 7 to x 30 higher than that of the focused laser pulse.

  14. Surface band structures on Nb(001)

    International Nuclear Information System (INIS)

    Fang, B.; Lo, W.; Chien, T.; Leung, T.C.; Lue, C.Y.; Chan, C.T.; Ho, K.M.

    1994-01-01

    We report the joint studies of experimental and theoretical surface band structures of Nb(001). Angle-resolved photoelectron spectroscopy was used to determine surface-state dispersions along three high-symmetry axes bar Γ bar M, bar Γ bar X, and bar M bar X in the surface Brillouin zone. Ten surface bands have been identified. The experimental data are compared to self-consistent pseudopotential calculations for the 11-layer Nb(001) slabs that are either bulk terminated or fully relaxed (with a 12% contraction for the first interlayer spacing). The band calculations for a 12% surface-contracted slab are in better agreement with the experimental results than those for a bulk-terminated slab, except for a surface resonance near the Fermi level, which is related to the spin-orbit interaction. The charge profiles for all surface states or resonances have been calculated. Surface contraction effects on the charge-density distribution and the energy position of surface states and resonances will also be discussed

  15. Treatment of surfaces with low-energy electrons

    Science.gov (United States)

    Frank, L.; Mikmeková, E.; Lejeune, M.

    2017-06-01

    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.

  16. Reduction of secondary electron yield for E-cloud mitigation by laser ablation surface engineering

    Energy Technology Data Exchange (ETDEWEB)

    Valizadeh, R., E-mail: reza.valizadeh@stfc.ac.uk [ASTeC, STFC Daresbury Laboratory, Warrington WA4 4AD (United Kingdom); Malyshev, O.B. [ASTeC, STFC Daresbury Laboratory, Warrington WA4 4AD (United Kingdom); Wang, S. [ASTeC, STFC Daresbury Laboratory, Warrington WA4 4AD (United Kingdom); Department of Physics, Loughborough University, Loughborough LE11 3TU (United Kingdom); Sian, T. [ASTeC, STFC Daresbury Laboratory, Warrington WA4 4AD (United Kingdom); The Photon Science Institute, The University of Manchester, Manchester M13 9PL (United Kingdom); Cropper, M.D. [Department of Physics, Loughborough University, Loughborough LE11 3TU (United Kingdom); Sykes, N. [Micronanics Ltd., Didcot, Oxon OX11 0QX (United Kingdom)

    2017-05-15

    Highlights: • SEY below 1 can be achieved with Laser ablation surface engineering. • SEY <1 surface can be produced with different types of nanosecond lasers. • Both microstructure (groves) and nano-structures are playing a role in reducing SEY. - Abstract: Developing a surface with low Secondary Electron Yield (SEY) is one of the main ways of mitigating electron cloud and beam-induced electron multipacting in high-energy charged particle accelerators. In our previous publications, a low SEY < 0.9 for as-received metal surfaces modified by a nanosecond pulsed laser was reported. In this paper, the SEY of laser-treated blackened copper has been investigated as a function of different laser irradiation parameters. We explore and study the influence of micro- and nano-structures induced by laser surface treatment in air of copper samples as a function of various laser irradiation parameters such as peak power, laser wavelength (λ = 355 nm and 1064 nm), number of pulses per point (scan speed and repetition rate) and fluence, on the SEY. The surface chemical composition was determined by x-ray photoelectron spectroscopy (XPS) which revealed that heating resulted in diffusion of oxygen into the bulk and induced the transformation of CuO to sub-stoichiometric oxide. The surface topography was examined with high resolution scanning electron microscopy (HRSEM) which showed that the laser-treated surfaces are dominated by microstructure grooves and nanostructure features.

  17. 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.

  18. Surface plasmon enhanced interfacial electron transfer and resonance Raman, surface-enhanced resonance Raman studies of cytochrome C mutants

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Junwei [Iowa State Univ., Ames, IA (United States)

    1999-11-08

    Surface plasmon resonance was utilized to enhance the electron transfer at silver/solution interfaces. Photoelectrochemical reductions of nitrite, nitrate, and CO2 were studied on electrochemically roughened silver electrode surfaces. The dependence of the photocurrent on photon energy, applied potential and concentration of nitrite demonstrates that the photoelectrochemical reduction proceeds via photoemission process followed by the capture of hydrated electrons. The excitation of plasmon resonances in nanosized metal structures resulted in the enhancement of the photoemission process. In the case of photoelectrocatalytic reduction of CO2, large photoelectrocatalytic effect for the reduction of CO2 was observed in the presence of surface adsorbed methylviologen, which functions as a mediator for the photoexcited electron transfer from silver metal to CO2 in solution. Photoinduced reduction of microperoxidase-11 adsorbed on roughened silver electrode was also observed and attributed to the direct photoejection of free electrons of silver metal. Surface plasmon assisted electron transfer at nanostructured silver particle surfaces was further determined by EPR method.

  19. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Miller, D.L.

    1979-01-01

    KLL Auger transition rates for helium are computed using simple atomic orbital wavefunctions which take into account the difference in average electron--electron repulsion of initial and final states. The results are consistent with transition rates computed by other authors using a variety of many-electron techniques. It is suggested that wavefunctions determined in the manner described provide a useful representation of the autoionizing state within the first Bohr radius. A method for extracting atomic pseudopotentials from photoelectron angular distributions is described and applied photoionization of the outermost p shells of Ar, Kr, and Xe and to the 4d shell of Xe. The pseudopotentials obtained reproduce the data, and also predict accurate cross sections and phase shifts for photoelectron energies up to 100 eV. It is suggested that the pseudopotentials aptly mimic the effects of intrashell electron--electron correlations in the photoionization process. The extended Hueckel theory is applied to the nitrogen trap in GaAs and GaP. Perfect crystal band structures are computed and are shown to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are computed using an extended Hueckel cluster model. In each case the model predicts two states within the band gap, in contrast to experiment which detects one impurity state in GaP and none in GaAs. It is suggested that the choice of cluster used unrealistically concentrates states near the conduction band edge on the central atom

  20. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Miller, D.L.

    1979-01-01

    KLL Auger transition rates for helium are computed using simple atomic orbital wavefunctions which take into account the difference in average electron-electron repulsion of initial and final states. The results are consistent with transition rates computed by other authors using a variety of many-electron techniques. It is suggested that wavefunctions determined in the manner described provide a useful representation of the autoionizing state within the first Bohr radius. A method for extracting atomic psuedopotentials from photoelectron angular distributions is described and applied photoionization of the outermost p shells of Ar, Kr, and Xe and to the 4d shell of Xe. The pseudopotentials obtained reproduce the data, and also predict accurate cross sections and phase shifts for photoelectron energies up to 100 eV. It is suggested that the pseudopotentials aptly mimic the effects of intrashell electron-electron correlations in the photoionization process. The extended Hueckel theory is applied to the nitrogen trap in GaAs and GaP. Perfect crystal band structures are computed and are shown to be in reasonable agreement with those computed with empirical psuedopotentials. Nitrogen impurity levles in GaAs and GaP are computed using an extended Hueckel cluster model. In each case the model predicts two states within the band gap, in contrast to experiment which detects one impurity state in GaP and none in GaAs. It is suggested that the choice of cluster used unrealistically concentrates states near the conduction band edge on the central atom

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

    Energy Technology Data Exchange (ETDEWEB)

    Croitoru, Catalin [“Transilvania” University of Brasov, Product Design and Environment Department, 29 Eroilor Str., 500036, Brasov (Romania); Patachia, Silvia, E-mail: st.patachia@unitbv.ro [“Transilvania” University of Brasov, Product Design and Environment Department, 29 Eroilor Str., 500036, Brasov (Romania); Doroftei, Florica; Parparita, Elena; Vasile, Cornelia [“Petru Poni” Institute of Macromolecular Chemistry, Physical Chemistry of Polymers Department, 41A Gr. Ghica Voda Alley, Iasi (Romania)

    2014-09-30

    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.

  2. Electronic structure of defects in semiconductor heterojunctions

    International Nuclear Information System (INIS)

    Haussy, Bernard; Ganghoffer, Jean Francois

    2002-01-01

    Full text.heterojunctions and semiconductors and superlattices are well known and well used by people interested in optoelectronics communications. Components based on the use of heterojunctions are interesting for confinement of light and increase of quantum efficiency. An heterojunction is the contact zone between two different semiconductors, for example GaAs and Ga 1-x Al x As. Superlattices are a succession of heterojunctions (up to 10 or 20). These systems have been the subjects of many experiments ao analyse the contact between semiconductors. They also have been theoretically studied by different types of approach. The main result of those studies is the prediciton of band discontinuities. Defects in heterojunctions are real traps for charge carriers; they can affect the efficiency of the component decreasing the currents and the fluxes in it. the knowledge of their electronic structure is important, a great density of defects deeply modifies the electronic structure of the whole material creating real new bands of energy in the band structure of the component. in the first part of this work, we will describe the heterostructure and the defect in terms of quantum wells and discrete levels. This approach allows us to show the role of the width of the quantum well describing the structure but induces specific behaviours due to the one dimensional modelling. Then a perturbative treatment is proposed using the Green's functions formalism. We build atomic chains with different types of atoms featuring the heterostructure and the defect. Densities of states of a structure with a defect and levels associated to the defect are obtained. Results are comparable with the free electrons work, but the modelling do not induce problems due to a one dimensional approach. To extend our modelling, a three dimensions approach, based on a cavity model, is investigated. The influence of the defect, - of hydrogenoid type - introduced in the structure, is described by a cavity

  3. Atomic Reference Data for Electronic Structure Calculations

    CERN Document Server

    Kotochigova, S; Shirley, E L

    We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).

  4. The electronic structure of impurities in semiconductors

    CERN Multimedia

    Nylandsted larsen, A; Svane, A

    2002-01-01

    The electronic structure of isolated substitutional or interstitial impurities in group IV, IV-IV, and III-V compound semiconductors will be studied. Mössbauer spectroscopy will be used to investigate the incorporation of the implanted isotopes on the proper lattice sites. The data can be directly compared to theoretical calculations using the LMTO scheme. Deep level transient spectroscopy will be used to identify the band gap levels introduced by metallic impurities, mainly in Si~and~Si$ _{x}$Ge$_{1-x}$. \\\\ \\\\

  5. Cobalamins uncovered by modern electronic structure calculations

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta; Ryde, Ulf

    2009-01-01

    electronic-structure calculations, in particular density functional methods, the understanding of the molecular mechanism of cobalamins has changed dramatically, going from a dominating view of trans-steric strain effects to a much more complex view involving an arsenal of catalytic strategies. Among...... these are cis-steric distortions, electrostatic stabilization of radical products, the realization that nucleotide units can serve as polar handles, and the careful design of the active sites, with polar residues in the radical enzymes and non-polar residues in the transferases. Together, these strategies...

  6. Electronic golden structure of the periodic chart

    Energy Technology Data Exchange (ETDEWEB)

    Malinowski, Leonard J. [Interdisciplinary Research Club, Monroeville, PA (United States)], E-mail: LJMalinowski@gmail.com

    2009-11-15

    The golden ratio has been studied since the ancient Greeks due to its inherent symmetry and aesthetic beauty, especially in the five Platonic Solids. The golden mean is now established as a pillar of El Naschie's E infinity where it achieves the physical manifestation of 0.618 034 MeV. The largest atomic electron orbital total energies average to the golden mean energy. This paper examines the golden ratio in order to expand upon a century old attempt to produce a relatively static, visual, geometric model of atomic structure.

  7. Electronic golden structure of the periodic chart

    International Nuclear Information System (INIS)

    Malinowski, Leonard J.

    2009-01-01

    The golden ratio has been studied since the ancient Greeks due to its inherent symmetry and aesthetic beauty, especially in the five Platonic Solids. The golden mean is now established as a pillar of El Naschie's E infinity where it achieves the physical manifestation of 0.618 034 MeV. The largest atomic electron orbital total energies average to the golden mean energy. This paper examines the golden ratio in order to expand upon a century old attempt to produce a relatively static, visual, geometric model of atomic structure.

  8. Electronic structure of A15 compounds

    International Nuclear Information System (INIS)

    Pickett, W.E.

    1980-01-01

    For the past twenty-five years compounds with the A15 crystal structure have dominated the class of high temperature superconductors. The crystal structure of an A15 compound A 3 B is cubic (space group O/sub h/ 3 ). However, the site symmetry (D/sub 2d/) of the A atoms is much lower than cubic, an unusual occurrence in cubic binary compounds. Variations on this theme have supplied the basis of many theoretical models of the anomalous temperature (T) dependence of normal state properties and the low temperature cubic reversible tetragonal structural transformations which accompany high values of T/sub c/ in A15 compounds. In this paper results of self-consistent pseudopotential band structure calculations are used to assess some important aspects of the unique and unusual behavior in A15 compounds: (1) the role of the B atom in determining the overall electronic structure will be shown to be important; (2) the effect of the low site symmetry of the A atom on the charge density and potential will be assessed; and (3) the bonding will be shown to be metallic-covalent with no significant A-B charge transfer

  9. Electronic structure of point defects in semiconductors

    International Nuclear Information System (INIS)

    Bruneval, Fabien

    2014-01-01

    This 'Habilitation a diriger des Recherches' memoir presents most of my scientific activities during the past 7 years, in the field of electronic structure calculations of defects in solids. Point defects (vacancies, interstitials, impurities) in functional materials are a key parameter to determine if these materials will actually fill the role they have been assigned or not. Indeed, the presence of defects cannot be avoided when the temperature is increased or when the material is subjected to external stresses, such as irradiation in the nuclear reactors and in artificial satellites with solar radiations. However, in many cases, defects are introduced in the materials on purpose to tune the electronic transport, optical or even magnetic properties. This procedure is called the doping of semiconductors, which is the foundation technique for transistors, diodes, or photovoltaic cells. However, doping is not always straightforward and unexpected features may occur, such as doping asymmetry or Fermi level pinning, which can only be explained by complex phenomena involving different types of defects or complexes of defects. In this context, the calculations of electronic structure ab initio is an ideal tool to complement the experimental observations, to gain the understanding of phenomena at the atomic level, and even to predict the properties of defects. The power of the ab initio calculations comes from their ability to describe any system of electrons and nuclei without any specific adjustment. But although there is a strong need for numerical simulations in this field, the ab initio calculations for defects are still under development as of today. The work presented in this memoir summarizes my contributions to methodological developments on this subject. These developments have followed two main tracks. The first topic is the better understanding of the unavoidable finite size effects. Indeed, defects in semiconductors or insulators are generally present in

  10. 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.

  11. 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

  12. Novel Structures for the Excess Electron State of the Water Hexamer and the Interaction Forces Governing the Structures

    International Nuclear Information System (INIS)

    Lee, S.; Kim, J.; Lee, S.J.; Kim, K.S.

    1997-01-01

    The geometrical and electronic structures of partially hydrated electron systems, in particular, the water hexamer, which have been controversial for decades, have been clarified by an exhaustive search for possible low-lying energy structures. Several competing interaction forces governing the conformation have been examined for the first time. The low-lying energy structures are hybrid (or partially internal and partially surface) excess electron states. Our prediction is evidenced from excellent agreements with available experimental data. The vertical electron-detachment energies are mainly determined by the number of dangling H atoms (H d ) . copyright 1997 The American Physical Society

  13. ‘Action’ on structured freeform surfaces

    Science.gov (United States)

    Whitehouse, David J.

    2018-06-01

    Surfaces are becoming more complex partly due to the more complicated function required of them and partly due to the introduction of different manufacturing processes. These have thrown into relief the need to consider new ways of measuring and characterizing such surfaces and more importantly to make such characterization more relevant by tying together the geometry and the function more closely. The surfaces which have freeform and structure have been chosen to be a carrier for this investigation because so far there has been little work carried out in this neglected but potentially important area. This necessitates the development of a strategy for their characterization. In this article, some ways have been found of identifying possible strategies for tackling this characterization problem but also linking this characterization to performance and manufacture, based in part on the principles of least action and on the way that nature has evolved to solve the marriage of flexible freeform geometry, structure and function. Recommendations are made for the most suitable surface parameter to use which satisfies the requirement for characterizing structured freeform surfaces as well as utilizing ‘Action’ to predict functionality.

  14. Deep learning and the electronic structure problem

    Science.gov (United States)

    Mills, Kyle; Spanner, Michael; Tamblyn, Isaac

    In the past decade, the fields of artificial intelligence and computer vision have progressed remarkably. Supported by the enthusiasm of large tech companies, as well as significant hardware advances and the utilization of graphical processing units to accelerate computations, deep neural networks (DNN) are gaining momentum as a robust choice for many diverse machine learning applications. We have demonstrated the ability of a DNN to solve a quantum mechanical eigenvalue equation directly, without the need to compute a wavefunction, and without knowledge of the underlying physics. We have trained a convolutional neural network to predict the total energy of an electron in a confining, 2-dimensional electrostatic potential. We numerically solved the one-electron Schrödinger equation for millions of electrostatic potentials, and used this as training data for our neural network. Four classes of potentials were assessed: the canonical cases of the harmonic oscillator and infinite well, and two types of randomly generated potentials for which no analytic solution is known. We compare the performance of the neural network and consider how these results could lead to future advances in electronic structure theory.

  15. Electronic structure of germanium selenide investigated using ultra-violet photo-electron spectroscopy

    Science.gov (United States)

    Mishra, P.; Lohani, H.; Kundu, A. K.; Patel, R.; Solanki, G. K.; Menon, Krishnakumar S. R.; Sekhar, B. R.

    2015-07-01

    The valence band electronic structure of GeSe single crystals has been investigated using angle resolved photoemission spectroscopy (ARPES) and x-ray photoelectron spectroscopy. The experimentally observed bands from ARPES, match qualitatively with our LDA-based band structure calculations along the Γ-Z, Γ-Y and Γ-T symmetry directions. The valence band maximum occurs nearly midway along the Γ-Z direction, at a binding energy of -0.5 eV, substantiating the indirect band gap of GeSe. Non-dispersive features associated with surface states and indirect transitions have been observed. The difference in hybridization of Se and Ge 4p orbitals leads to the variation of dispersion along the three symmetry directions. The predominance of the Se 4pz orbitals, evidenced from theoretical calculations, may be the cause for highly dispersive bands along the Γ-T direction. Detailed electronic structure analysis reveals the significance of the cation-anion 4p orbitals hybridization in the valence band dispersion of IV-VI semiconductors. This is the first comprehensive report of the electronic structure of a GeSe single crystal using ARPES in conjugation with theoretical band structure analysis.

  16. Electronic structure of germanium selenide investigated using ultra-violet photo-electron spectroscopy

    International Nuclear Information System (INIS)

    Mishra, P; Lohani, H; Sekhar, B R; Kundu, A K; Menon, Krishnakumar S R; Patel, R; Solanki, G K

    2015-01-01

    The valence band electronic structure of GeSe single crystals has been investigated using angle resolved photoemission spectroscopy (ARPES) and x-ray photoelectron spectroscopy. The experimentally observed bands from ARPES, match qualitatively with our LDA-based band structure calculations along the Γ–Z, Γ–Y and Γ–T symmetry directions. The valence band maximum occurs nearly midway along the Γ–Z direction, at a binding energy of −0.5 eV, substantiating the indirect band gap of GeSe. Non-dispersive features associated with surface states and indirect transitions have been observed. The difference in hybridization of Se and Ge 4p orbitals leads to the variation of dispersion along the three symmetry directions. The predominance of the Se 4p z orbitals, evidenced from theoretical calculations, may be the cause for highly dispersive bands along the Γ–T direction. Detailed electronic structure analysis reveals the significance of the cation–anion 4p orbitals hybridization in the valence band dispersion of IV–VI semiconductors. This is the first comprehensive report of the electronic structure of a GeSe single crystal using ARPES in conjugation with theoretical band structure analysis. (paper)

  17. Generation of attosecond electron packets via conical surface plasmon electron acceleration

    Science.gov (United States)

    Greig, S. R.; Elezzabi, A. Y.

    2016-01-01

    We present a method for the generation of high kinetic energy attosecond electron packets via magnetostatic and aperture filtering of conical surface plasmon (SP) accelerated electrons. The conical SP waves are excited by coupling an ultrafast radially polarized laser beam to a conical silica lens coated with an Ag film. Electromagnetic and particle tracking models are employed to characterize the ultrafast electron packets. PMID:26764129

  18. Surface and mineral structure of ferrihydrite

    NARCIS (Netherlands)

    Hiemstra, T.

    2013-01-01

    Ferrihydrite (Fh) is an yet enigmatic nano Fe(III)-oxide material, omnipresent in nature that can bind ions in large quantities, regulating bioavailability and ion mobility. Although extensively studied, to date no proper view exists on the surface structure and composition, while it is of vital

  19. 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.

  20. Electronic structure of multi-walled carbon fullerenes

    International Nuclear Information System (INIS)

    Doore, Keith; Cook, Matthew; Clausen, Eric; Lukashev, Pavel V; Kidd, Tim E; Stollenwerk, Andrew J

    2017-01-01

    Despite an enormous amount of research on carbon based nanostructures, relatively little is known about the electronic structure of multi-walled carbon fullerenes, also known as carbon onions. In part, this is due to the very high computational expense involved in estimating electronic structure of large molecules. At the same time, experimentally, the exact crystal structure of the carbon onion is usually unknown, and therefore one relies on qualitative arguments only. In this work we present the results of a computational study on a series of multi-walled fullerenes and compare their electronic structures to experimental data. Experimentally, the carbon onions were fabricated using ultrasonic agitation of isopropanol alcohol and deposited onto the surface of highly ordered pyrolytic graphite using a drop cast method. Scanning tunneling microscopy images indicate that the carbon onions produced using this technique are ellipsoidal with dimensions on the order of 10 nm. The majority of differential tunneling spectra acquired on individual carbon onions are similar to that of graphite with the addition of molecular-like peaks, indicating that these particles span the transition between molecules and bulk crystals. A smaller, yet sizable number exhibited a semiconducting gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) levels. These results are compared with the electronic structure of different carbon onion configurations calculated using first-principles. Similar to the experimental results, the majority of these configurations are metallic with a minority behaving as semiconductors. Analysis of the configurations investigated here reveals that each carbon onion exhibiting an energy band gap consisted only of non-metallic fullerene layers, indicating that the interlayer interaction is not significant enough to affect the total density of states in these structures. (paper)

  1. Structural rearrangements in the C/W(001) surface system

    International Nuclear Information System (INIS)

    Lyman, P.F.; Mullins, D.R.

    1995-01-01

    We have investigated the surface structure of the C/W(001) surface system at submonolayer C coverages using Auger-electron spectroscopy and high-resolution core-level photoelectron spectroscopy. Core-level spectroscopy is a sensitive probe of an atom's local electronic environment; by examining the core levels of the W atoms in the selvedge region, we monitored the response of the substrate to C adsorption. The average shift of the 4f core-level binding energy provided evidence for a heretofore unknown surface reconstruction that occurs upon submonolayer C adsorption. We also performed line-shape analysis on these core-level spectra, and have thereby elucidated the mechanism by which the low-coverage (√2 x √2 )R45 degree structure evolves to a c(3 √2 x √2 )R45 degree arrangement upon further C adsorption. The line-shape analysis also provides corroborating evidence for a proposed model of the saturated C/W(001)-(5x1) surface structure, and suggests that the first two or three atomic W layers are perturbed by the C adsorption and attendant reconstruction

  2. Multiresolution Computation of Conformal Structures of Surfaces

    Directory of Open Access Journals (Sweden)

    Xianfeng Gu

    2003-10-01

    Full Text Available An efficient multiresolution method to compute global conformal structures of nonzero genus triangle meshes is introduced. The homology, cohomology groups of meshes are computed explicitly, then a basis of harmonic one forms and a basis of holomorphic one forms are constructed. A progressive mesh is generated to represent the original surface at different resolutions. The conformal structure is computed for the coarse level first, then used as the estimation for that of the finer level, by using conjugate gradient method it can be refined to the conformal structure of the finer level.

  3. Structure and navigation for electronic publishing

    Science.gov (United States)

    Tillinghast, John; Beretta, Giordano B.

    1998-01-01

    The sudden explosion of the World Wide Web as a new publication medium has given a dramatic boost to the electronic publishing industry, which previously was a limited market centered around CD-ROMs and on-line databases. While the phenomenon has parallels to the advent of the tabloid press in the middle of last century, the electronic nature of the medium brings with it the typical characteristic of 4th wave media, namely the acceleration in its propagation speed and the volume of information. Consequently, e-publications are even flatter than print media; Shakespeare's Romeo and Juliet share the same computer screen with a home-made plagiarized copy of Deep Throat. The most touted tool for locating useful information on the World Wide Web is the search engine. However, due to the medium's flatness, sought information is drowned in a sea of useless information. A better solution is to build tools that allow authors to structure information so that it can easily be navigated. We experimented with the use of ontologies as a tool to formulate structures for information about a specific topic, so that related concepts are placed in adjacent locations and can easily be navigated using simple and ergonomic user models. We describe our effort in building a World Wide Web based photo album that is shared among a small network of people.

  4. Electronic structure and superconductivity of fcc Cr

    International Nuclear Information System (INIS)

    Xu, J.; Freeman, A.J.; Jarlborg, T.; Brodsky, M.B.

    1984-01-01

    Results of self-consistent electronic structure calculations are reported for metastable fcc Cr metal. Unlike the case of bcc Cr which has E/sub F/ at a minimum in the density of states (DOS), the DOS at E/sub F/ in fcc Cr is at a peak making this one of the higher-DOS metals with the fcc structure (e.g., comparable with that of Ni and Pt). A calculated Stoner factor of 0.82 indicates that ferromagnetic ordering is not expected. Calculations of the electron-phonon coupling parameter lambda and superconducting transition temperature T/sub c/ were made using the rigid-ion approximation and strong-coupling theory with various estimates of the (unknown) phonon contribution. We conclude that T/sub c/'sroughly-equal2.5 K are reasonable, although they are substantially smaller than the T/sub c/roughly-equal10 K derived from measurements on Au-Cr-Au sandwiches

  5. 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...

  6. Application of positron annihilation induced auger electron spectroscopy to the study of surface chemistry

    International Nuclear Information System (INIS)

    Weiss, A.H.; Yang, G.; Nangia, A.; Kim, J.H.; Fazleev, N.G.

    1996-01-01

    Positron annihilation induced Auger Electron Spectroscopy (PAES), makes use a beam of low energy positrons to excite Auger transitions by annihilating core electrons. This novel mechanism provides PAES with a number of unique features which distinguishes it from other methods of surface analysis. In PAES the very large collisionally induced secondary electron background which is present under the low energy Auger peaks using conventional techniques can be eliminated by using a positron beam whose energy is below the range of Auger electron energies. In addition, PAES is more surface selective than conventional Auger Spectroscopy because the PAES signal originates almost exclusively from the topmost atomic layer due to the fact that the positrons annihilating with the core electrons are trapped in an image correlation well just outside the surface. In this paper, recent applications of Positron Annihilation Induced Auger Electron Spectroscopy (PAES) to the study of surface structure and surface chemistry will be discussed including studies of the growth, alloying and inter-diffusion of ultrathin layers of metals, metals on semiconductors, and semiconductors on semiconductors. In addition, the possibilities for future application of PAES to the study of catalysis and surface chemistry will be outlined. (author)

  7. Electric field effect on the electronic structure of 2D Y2C electride

    Science.gov (United States)

    Oh, Youngtek; Lee, Junsu; Park, Jongho; Kwon, Hyeokshin; Jeon, Insu; Wng Kim, Sung; Kim, Gunn; Park, Seongjun; Hwang, Sung Woo

    2018-07-01

    Electrides are ionic compounds in which electrons confined in the interstitial spaces serve as anions and are attractive owing to their exotic physical and chemical properties in terms of their low work function and efficient charge-transfer characteristics. Depending on the topology of the anionic electrons, the surface electronic structures of electrides can be significantly altered. In particular, the electronic structures of two-dimensional (2D) electride surfaces are of interest because the localized anionic electrons at the interlayer space can be naturally exposed to cleaved surfaces. In this paper, we report the electronic structure of 2D Y2C electride surface using scanning tunneling microscopy (STM) and first-principles calculations, which reveals that anionic electrons at a cleaved surface are absorbed by the surface and subsequently resurged onto the surface due to an applied electric field. We highlight that the estranged anionic electrons caused by the electric field occupy the slightly shifted crystallographic site compared with a bulk Y2C electride. We also measure the work function of the Y2C single crystal, and it shows a slightly lower value than the calculated one, which appears to be due to the electric field from the STM junction.

  8. Improvement of carbon fibre surface properties using electron beam irradiation

    International Nuclear Information System (INIS)

    Eddy Segura Pino; Luci Diva Brocardo Machado; Claudia Giovedi

    2006-01-01

    Carbon fiber-reinforced advance composites have been used for structural applications, mainly due to their mechanical properties, and additional features such as high strength-to-weight ratio, stiffness-to-weight ratio, corrosion resistance and wear properties. The main factor for a good mechanical performance of carbon fiber-reinforced composite is the interfacial interaction between the components that are fiber and polymeric matrix. The greatest challenge is to improve adhesion between components having elasticity modulus which differ by orders of magnitude and furthermore they are immiscible in each other. Another important factor is the sizing material on the carbon fiber, which protects the carbon fiber filaments and must be compatible with the matrix material in order to improve the adhesion process. The interaction of ionizing radiation from electron beam can induce in the irradiated material the formation of very active centers and free radicals. Further evolution of these active species can significantly modify structure and properties not only in the irradiated polymeric matrix but also on the fiber surface. So that, fiber and matrix play an important role in the production of chemical bonds, which promote better adhesion between both materials improving the composite mechanical performance. The aim of this work was to improve the surface properties of the carbon fiber surface using ionizing radiation from an electron beam in order to obtain improvement of the adhesion properties in the resulted composite. Commercial carbon fiber roving of high tensile strength with 12 000 filaments named 12 k, and sizing material of epoxy resin modified by ester groups was studied. EB irradiation has been carried out at the Institute for Nuclear and Energy Research (IPEN) facilities using a 1.5 MeV 37.5 kW Dynamitron electron accelerator model JOB-188. Rovings of carbon fibers with 1.78 g cm -3 density and 0.13 mm thickness were irradiated with 0.555 MeV, 6.43 mA and

  9. 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

  10. Craterlike structures on the laser cut surface

    Science.gov (United States)

    Shulyatyev, V. B.; Orishich, A. M.

    2017-10-01

    Analysis of the laser cut surface morphology remain topical. It is related with the fact that the surface roughness is the main index of the cut quality. The present paper deals with the experimental study of the relatively unstudied type of defects on the laser cut surface, dimples, or craters. According to the measurement results, amount of craters per unit of the laser cut surface area rises as the sheet thickness rises. The crater diameter rises together with the sheet thickness and distance from the upper sheet edge. The obtained data permit concluding that the defects like craters are observed predominantly in the case of thick sheets. The results agree with the hypothesis of crater formation as impact structures resulting from the melt drops getting on the cut channel walls upon separation from the cut front by the gas flow.

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

    International Nuclear Information System (INIS)

    Jiang, Qing-Tang.

    1992-01-01

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

  12. Structural and electronic properties of polar MnO ultrathin film grown on Ag(111)

    Energy Technology Data Exchange (ETDEWEB)

    Kundu, Asish K., E-mail: asish.kundu@saha.ac.in; Menon, Krishnakumar S. R. [Surface Physics and Material Science Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 70064 (India)

    2016-05-23

    Surface electronic structure of ultrathin polar MnO film was studied by Low-energy Electron Diffraction (LEED) and Photoemission Spectroscopic (PES) techniques. Epitaxial monolayer to facet formation with increasing film thickness has been observed by LEED. Our LEED result shows p(2x2) surface reconstruction along with facet formation, stabilize the polar MnO(111) surface. The core levels and the valence band electronic structure of MnO films have been studied as a function of film thickness using X-ray and ultraviolet photoelectron spectroscopy techniques.

  13. 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)

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

    Energy Technology Data Exchange (ETDEWEB)

    Ohba, Hironori; Shibata, Takemasa [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1995-03-01

    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).

  15. 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)

  16. Electron tunneling in tantalum surface layers on niobium

    International Nuclear Information System (INIS)

    Ruggiero, S.T.; Track, E.K.; Prober, D.E.; Arnold, G.B.; DeWeert, M.J.

    1986-01-01

    We have performed electron tunneling measurements on tantalum surface layers on niobium. The tunnel junctions comprise 2000-A-circle Nb base electrodes with 10--100-A-circle in situ--deposited Ta overlayers, an oxide barrier, and Ag, Pb, or Pb-Bi alloy counterelectrodes. The base electrodes were prepared by ion-beam sputter deposition. The characteristics of these junctions have been studied as a function of Ta-layer thickness. These include the critical current, bound-state energy, phonon structure, and oxide barrier shape. We have compared our results for the product I/sub c/R versus tantalum-layer thickness with an extended version of the Gallagher theory which accounts for both the finite mean free path in the Ta overlayers and suppression of the I/sub c/R product due to strong-coupling effects. Excellent fits to the data yield a value of the intrinsic scattering probability for electrons at the Ta/Nb interface of r 2 = 0.01. This is consistent with the value expected from simple scattering off the potential step created by the difference between the Fermi energies of Ta and Nb. We have found a universal empirical correlation in average barrier height phi-bar and width s in the form phi-bar = 6 eV/(s-10 A-circle) for measured junctions which holds both for our data and results for available data in the literature for oxide-barrier junctions. The latter are composed of a wide variety of base and counterelectrode materials. These results are discussed in the general context of oxide growth and compared with results for artificial tunnel barriers

  17. Electronic structure of Ca, Sr, and Ba under pressure.

    Science.gov (United States)

    Animalu, A. O. E.; Heine, V.; Vasvari, B.

    1967-01-01

    Electronic band structure calculations phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure

  18. 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...

  19. Surface hardening of 30CrMnSiA steel using continuous electron beam

    Science.gov (United States)

    Fu, Yulei; Hu, Jing; Shen, Xianfeng; Wang, Yingying; Zhao, Wansheng

    2017-11-01

    30CrMnSiA high strength low alloy (HSLA) carbon structural steel is typically applied in equipment manufacturing and aerospace industries. In this work, the effects of continuous electron beam treatment on the surface hardening and microstructure modifications of 30CrMnSiA are investigated experimentally via a multi-purpose electron beam machine Pro-beam system. Micro hardness value in the electron beam treated area shows a double to triple increase, from 208 HV0.2 on the base metal to 520 HV0.2 on the irradiated area, while the surface roughness is relatively unchanged. Surface hardening parameters and mechanisms are clarified by investigation of the microstructural modification and the phase transformation both pre and post irradiation. The base metal is composed of ferrite and troostite. After continuous electron beam irradiation, the micro structure of the electron beam hardened area is composed of acicular lower bainite, feathered upper bainite and part of lath martensite. The optimal input energy density for 30CrMnSiA steel in this study is of 2.5 kJ/cm2 to attain the proper hardened depth and peak hardness without the surface quality deterioration. When the input irradiation energy exceeds 2.5 kJ/cm2 the convective mixing of the melted zone will become dominant. In the area with convective mixing, the cooling rate is relatively lower, thus the micro hardness is lower. The surface quality will deteriorate. Chemical composition and surface roughness pre and post electron beam treatment are also compared. The technology discussed give a picture of the potential of electron beam surface treatment for improving service life and reliability of the 30CrMnSiA steel.

  20. Study of surface leakage current of AlGaN/GaN high electron mobility transistors

    International Nuclear Information System (INIS)

    Chen, YongHe; Zhang, Kai; Cao, MengYi; Zhao, ShengLei; Zhang, JinCheng; Hao, Yue; Ma, XiaoHua

    2014-01-01

    Temperature-dependent surface current measurements were performed to analyze the mechanism of surface conductance of AlGaN/GaN channel high-electron-mobility transistors by utilizing process-optimized double gate structures. Different temperatures and electric field dependence have been found in surface current measurements. At low electric field, the mechanism of surface conductance is considered to be two-dimensional variable range hopping. At elevated electric field, the Frenkel–Poole trap assisted emission governs the main surface electrons transportation. The extracted energy barrier height of electrons emitting from trapped state near Fermi energy level into a threading dislocations-related continuum state is 0.38 eV. SiN passivation reduces the surface leakage current by two order of magnitude and nearly 4 orders of magnitude at low and high electric fields, respectively. SiN also suppresses the Frenkel–Poole conductance at high temperature by improving the surface states of AlGaN/GaN. A surface treatment process has been introduced to further suppress the surface leakage current at high temperature and high field, which results in a decrease in surface current of almost 3 orders of magnitude at 476 K

  1. Electronic structure of MnSi : The role of electron-electron interactions

    NARCIS (Netherlands)

    Carbone, F; Zangrando, M; Brinkman, A; Nicolaou, A; Bondino, F; Magnano, E; Nugroho, A. A.; Parmigiani, F; Jarlborg, T; van der Marel, D

    We present an experimental study of the electronic structure of MnSi. Using x-ray absorption spectroscopy (XAS), x-ray photoemission, and x-ray fluorescence, we provide experimental evidence that MnSi has a mixed valence ground state. We show that self-consistent local density approximation

  2. Electronic structure of MnSi: The role of electron-electron interactions

    NARCIS (Netherlands)

    Carbone, F.; Zangrando, M.; Brinkman, Alexander; Nicolaou, A.; Bondino, F.; Magnano, E.; Nugroho, A.A.; Parmigiani, F.; Jarlborg, Th.; van der Marel, D.

    2006-01-01

    We present an experimental study of the electronic structure of MnSi. Using x-ray absorption spectroscopy (XAS), x-ray photoemission, and x-ray fluorescence, we provide experimental evidence that MnSi has a mixed valence ground state. We show that self-consistent local density approximation

  3. Electronic Structure and Transport in Solids from First Principles

    Science.gov (United States)

    Mustafa, Jamal Ibrahim

    The focus of this dissertation is the determination of the electronic structure and trans- port properties of solids. We first review some of the theory and computational methodology used in the calculation of electronic structure and materials properties. Throughout the dissertation, we make extensive use of state-of-the-art software packages that implement density functional theory, density functional perturbation theory, and the GW approximation, in addition to specialized methods for interpolating matrix elements for extremely accurate results. The first application of the computational framework introduced is the determination of band offsets in semiconductor heterojunctions using a theory of quantum dipoles at the interface. This method is applied to the case of heterojunction formed between a new metastable phase of silicon, with a rhombohedral structure, and cubic silicon. Next, we introduce a novel method for the construction of localized Wannier functions, which we have named the optimized projection functions method (OPFM). We illustrate the method on a variety of systems and find that it can reliably construct localized Wannier functions with minimal user intervention. We further develop the OPFM to investigate a class of materials called topological insulators, which are insulating in the bulk but have conductive surface states. These properties are a result of a nontrivial topology in their band structure, which has interesting effects on the character of the Wannier functions. In the last sections of the main text, the noble metals are studied in great detail, including their electronic properties and carrier dynamics. In particular, we investigate, the Fermi surface properties of the noble metals, specifically electron-phonon scattering lifetimes, and subsequently the transport properties determined by carriers on the Fermi surface. To achieve this, a novel sampling technique is developed, with wide applicability to transport calculations

  4. Fingerprint-based structure retrieval using electron density.

    Science.gov (United States)

    Yin, Shuangye; Dokholyan, Nikolay V

    2011-03-01

    We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. Copyright © 2010 Wiley-Liss, Inc.

  5. A micromachined surface stress sensor with electronic readout

    NARCIS (Netherlands)

    Carlen, Edwin; Weinberg, M.S.; Zapata, A.M.; Borenstein, J.T.

    2008-01-01

    A micromachined surface stress sensor has been fabricated and integrated off chip with a low-noise, differential capacitance, electronic readout circuit. The differential capacitance signal is modulated with a high frequency carrier signal, and the output signal is synchronously demodulated and

  6. 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 ...

  7. Electromagnetic radiation of electrons in periodic structures

    International Nuclear Information System (INIS)

    Potylitsyn, Alexander Petrovich

    2011-01-01

    Periodic magnetic structures (undulators) are widely used in accelerators to generate monochromatic undulator radiation (UR) in the range from far infrared to the hard X-ray region. Another periodic crystalline structure is used to produce quasimonochromatic polarized photon beams via the coherent bremsstrahlung mechanism (CBS). Due to such characteristics as monochromaticity, polarization and adjustability, these types of radiation is of large interest for applied and basic research of accelerator-emitted radiation. The book provides a detailed overview of the fundamental principles behind electromagnetic radiation emitted from accelerated charged particles (e.g. UR, CBS, radiation of fast electrons in Laser flash fields) as well as a unified description of relatively new radiation mechanisms which attracted great interest in recent years. This are the so-called polarization radiation excited by the Coulomb field of incident particles in periodic structures, parametric X-rays, resonant transition radiation and the Smith-Purcell effect. Characteristics of such radiation sources and perspectives of their usage are discussed. The recent experimental results as well as their interpretation are presented. (orig.)

  8. Electron Emission by N6+ Ions Scattered at a Magnetized Iron Surface

    International Nuclear Information System (INIS)

    Solleder, B.; Lemell, C.; Burgdoerfer, J.; Tokesi, K.

    2006-01-01

    Complete text of publication follows. Magnetized materials are of considerable interest in the electronics industry (hard discs, spintronics, etc.). A detailed understanding of the properties of magnetized surfaces is therefore important to optimize technical applications. In the last decades, different experimental techniques have been developed to probe spin effects in magnetized materials. In this work the spin polarization of electrons emitted during the impact of N 6+ ions on a magnetized Fe surface is investigated. We study potential emission (PE) of electrons as well as secondary electron (SE) production and transport in the target with the help of Monte Carlo (MC) simulations. Spin dependence of electron transfer processes and of transport in the solid are included. Fig. 1 shows the results of our simulation for the energy distribution and spin polarization of emitted electrons in comparison with experimental data of Pfandzelter et al. [1] for the interaction of N 6+ ions with magnetized Fe. Electrons with energies higher than 200 eV are predominantly PE electrons, emitted close to the surface via autoionization (AI), Auger capture (AC) and Auger deexcitation (AD) channels. Low energy electrons are dominated by promoted, autoionized, and secondary electrons. The polarization of above surface electrons is determined by the high of the potential barrier separating projectile and target. At large distances, the barrier drops only slightly below the Fermi edge and enables transitions of electrons from this part of the band structure which has about 50% polarization. These electrons are transferred to high n states feeding promotion and AI processes between high lying states. Electrons emitted by these processes therefore reflect the polarization near the Fermi edge. Close to the surface, the barrier is low enough to allow for electron capture from the entire conduction band. K-Auger electrons are emitted in immediate vicinity of the surface and therefore mirror

  9. 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.)

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

    International Nuclear Information System (INIS)

    Allen, F.

    2008-01-01

    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 17+ and Ar 18+ ions as a function of collision energy. The ions are extracted from an Electron Beam Ion Trap at an energy of 2 keVu -1 , charge-selected and then decelerated down to 5 eVu -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 17+ and Ar 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 -1 , charge-selected and directed onto targets comprising arrays of nanoscale apertures in silicon nitride membranes. The highly charged ions implemented are Ar 16+ and Xe 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.)

  11. Electron Liquids in Semiconductor Quantum Structures

    International Nuclear Information System (INIS)

    Pinczuk, Aron

    2009-01-01

    The groups led by Stormer and Pinczuk have focused this project on goals that seek the elucidation of novel many-particle effects that emerge in two-dimensional electron systems (2DES) as the result from fundamental quantum interactions. This experimental research is conducted under extreme conditions of temperature and magnetic field. From the materials point of view, the ultra-high mobility systems in GaAs/AlGaAs quantum structures continue to be at the forefront of this research. The newcomer materials are based on graphene, a single atomic layer of graphite. The graphene research is attracting enormous attention from many communities involved in condensed matter research. The investigated many-particle phenomena include the integer and fractional quantum Hall effect, composite fermions, and Dirac fermions, and a diverse group of electron solid and liquid crystal phases. The Stormer group performed magneto-transport experiments and far-infrared spectroscopy, while the Pinczuk group explores manifestations of such phases in optical spectra.

  12. Electrons and photons in periodic structures

    DEFF Research Database (Denmark)

    Pedersen, Jesper Goor

    . In particular, the modulation leads to the emergence of band gaps, which are accompanied by a strongly modified density of states near and within the band gap. The main focus is on two applications of such modified densities of states. Firstly, the intentional introduction of defects in an otherwise perfectly...... periodic modulation of an electron gas leads to the emergence of localized defect states with energies within the band gap, where no propagating modes exist. Secondly, the divergence of the photonic density of states near a photonic band gap leads to strongly modified light-matter interactions, which has...... of the density of states near the band gap edge. Using a perturbative approach, we demonstrate certain limits of the attainable slow down factors due to broadening of electromagnetic modes. We discuss the effect of damping due to a finite conductivity as well as structural disorder, and provide a common...

  13. Electronic structure of single crystal C60

    International Nuclear Information System (INIS)

    Wu, J.; Shen, Z.X.; Dessau, D.S.; Cao, R.; Marshall, D.S.; Pianetta, P.; Lindau, I.; Yang, X.; Terry, J.; King, D.M.; Wells, B.O.; Elloway, D.; Wendt, H.R.; Brown, C.A.; Hunziker, H.; Vries, M.S. de

    1992-01-01

    We report angle-resolved photoemission data from single crystals of C 60 cleaved in UHV. Unlike the other forms of pure carbon, the valence band spectrum of C 60 consists of many sharp features that can be essentially accounted for by the quantum chemical calculations describing individual molecules. This suggests that the electronic structure of solid C 60 is mainly determined by the bonding interactions within the individual molecules. We also observe remarkable intensity modulations of the photoemission features as a function of photon energy, suggesting strong final state effects. Finally, we address the issue of the band width of the HOMO state of C 60 . We assert that the width of the photoemission peak of C 60 does not reflect the intrinsic band width because it is broadened by the non 0-0 transitions via the Franck-Condon principle. Our view point provides a possible reconciliation between these photoemission data and those measured by other techniques. (orig.)

  14. Multilevel domain decomposition for electronic structure calculations

    International Nuclear Information System (INIS)

    Barrault, M.; Cances, E.; Hager, W.W.; Le Bris, C.

    2007-01-01

    We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and density functional theory (DFT) frameworks. This method iterates between local fine solvers and global coarse solvers, in the spirit of domain decomposition methods. Using this approach, calculations have been successfully performed on several linear polymer chains containing up to 40,000 atoms and 200,000 atomic orbitals. Both the computational cost and the memory requirement scale linearly with the number of atoms. Additional speed-up can easily be obtained by parallelization. We show that this domain decomposition method outperforms the density matrix minimization (DMM) method for poor initial guesses. Our method provides an efficient preconditioner for DMM and other linear scaling methods, variational in nature, such as the orbital minimization (OM) procedure

  15. Electronic structure of bulk AnO{sub 2} (An = U, Np, Pu) and water adsorption on the (111) and (110) surfaces of UO{sub 2} and PuO{sub 2} from hybrid density functional theory within the periodic electrostatic embedded cluster method

    Energy Technology Data Exchange (ETDEWEB)

    Wellington, Joseph P.W. [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Kerridge, Andrew [Department of Chemistry, Lancaster University, Bailrigg, Lancaster LA1 4YP (United Kingdom); Austin, Jonathan [National Nuclear Laboratory, Chadwick House, Warrington Road, Birchwood Park, Warrington WA3 6AE (United Kingdom); Kaltsoyannis, Nikolas, E-mail: nikolas.kaltsoyannis@manchester.ac.uk [School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL (United Kingdom)

    2016-12-15

    Generalised gradient approximation (PBE) and hybrid (PBE0) density functional theory (DFT) within the periodic electrostatic embedded cluster method have been used to study AnO{sub 2} bulk and surfaces (An = U, Np, Pu). The electronic structure has been investigated by examining the projected density of states (PDOS). While PBE incorrectly predicts these systems to be metallic, PBE0 finds them to be insulators, with the composition of the valence and conduction levels agreeing well with experiment. Molecular and dissociative water adsorption on the (111) and (110) surfaces of UO{sub 2} and PuO{sub 2} has been investigated, with that on the (110) surface being stronger than on the (111). Similar energies are found for molecular and dissociative adsorption on the (111) surfaces, while on the (110) there is a clear preference for dissociative adsorption. Adsorption energies and geometries on the (111) surface of UO{sub 2} are in good agreement with recent periodic DFT studies using the GGA+U approach, and our data for dissociative adsorption on the (110) surface of PuO{sub 2} match experiment rather well, especially when dispersion corrections are included. - Graphical abstract: The electronic structures of AnO{sub 2} (An = U, Np, Pu) are studied computationally with hybrid density functional theory, and the geometries and energetics of water adsorption on the low index surfaces are presented.

  16. Molecular surface mesh generation by filtering electron density map.

    Science.gov (United States)

    Giard, Joachim; Macq, Benoît

    2010-01-01

    Bioinformatics applied to macromolecules are now widely spread and in continuous expansion. In this context, representing external molecular surface such as the Van der Waals Surface or the Solvent Excluded Surface can be useful for several applications. We propose a fast and parameterizable algorithm giving good visual quality meshes representing molecular surfaces. It is obtained by isosurfacing a filtered electron density map. The density map is the result of the maximum of Gaussian functions placed around atom centers. This map is filtered by an ideal low-pass filter applied on the Fourier Transform of the density map. Applying the marching cubes algorithm on the inverse transform provides a mesh representation of the molecular surface.

  17. Molecular Surface Mesh Generation by Filtering Electron Density Map

    Directory of Open Access Journals (Sweden)

    Joachim Giard

    2010-01-01

    Full Text Available Bioinformatics applied to macromolecules are now widely spread and in continuous expansion. In this context, representing external molecular surface such as the Van der Waals Surface or the Solvent Excluded Surface can be useful for several applications. We propose a fast and parameterizable algorithm giving good visual quality meshes representing molecular surfaces. It is obtained by isosurfacing a filtered electron density map. The density map is the result of the maximum of Gaussian functions placed around atom centers. This map is filtered by an ideal low-pass filter applied on the Fourier Transform of the density map. Applying the marching cubes algorithm on the inverse transform provides a mesh representation of the molecular surface.

  18. Modification of C60/C70+Pd film structure under electric field influence during electron emission

    International Nuclear Information System (INIS)

    Czerwosz, E.; Dluzewski, P.; Kozlowski, M.

    2001-01-01

    We investigated the modification of structure of C 60 /C 70 +Pd films during cold electron emission from these films. Films were obtained by vacuum thermal deposition from two sources and were characterised before and after electron emission measurements by transmission electron microscopy and electron diffraction. Films were composed of nanocrystalline Pd objects dispersed in carbon/fullerenes matrix. I-V characteristics for electron emission were obtained in diode geometry with additionally applied voltage along the film surface. The modification of film structure occurred under applied electric field and the grouping of Pd nano crystals into bigger objects was observed

  19. Surface modification of steels and magnesium alloy by high current pulsed electron beam

    Science.gov (United States)

    Hao, Shengzhi; Gao, Bo; Wu, Aimin; Zou, Jianxin; Qin, Ying; Dong, Chuang; An, Jian; Guan, Qingfeng

    2005-11-01

    High current pulsed electron beam (HCPEB) is now developing as a useful tool for surface modification of materials. When concentrated electron flux transferring its energy into a very thin surface layer within a short pulse time, superfast processes such as heating, melting, evaporation and consequent solidification, as well as dynamic stress induced may impart the surface layer with improved physico-chemical and mechanical properties. This paper presents our research work on surface modification of steels and magnesium alloy with HCPEB of working parameters as electron energy 27 keV, pulse duration ∼1 μs and energy density ∼2.2 J/cm2 per pulse. Investigations performed on carbon steel T8, mold steel D2 and magnesium alloy AZ91HP have shown that the most pronounced changes of phase-structure state and properties occurring in the near-surface layers, while the thickness of the modified layer with improved microhardness (several hundreds of micrometers) is significantly greater than that of the heat-affected zone. The formation mechanisms of surface cratering and non-stationary hardening effect in depth are discussed based on the elucidation of non-equilibrium temperature filed and different kinds of stresses formed during pulsed electron beam melting treatment. After the pulsed electron beam treatments, samples show significant improvements in measurements of wear and corrosion resistance.

  20. Surface modification of steels and magnesium alloy by high current pulsed electron beam

    International Nuclear Information System (INIS)

    Hao, Shengzhi; Gao, Bo; Wu, Aimin; Zou, Jianxin; Qin, Ying; Dong, Chuang; An, Jian; Guan, Qingfeng

    2005-01-01

    High current pulsed electron beam (HCPEB) is now developing as a useful tool for surface modification of materials. When concentrated electron flux transferring its energy into a very thin surface layer within a short pulse time, superfast processes such as heating, melting, evaporation and consequent solidification, as well as dynamic stress induced may impart the surface layer with improved physico-chemical and mechanical properties. This paper presents our research work on surface modification of steels and magnesium alloy with HCPEB of working parameters as electron energy 27 keV, pulse duration ∼1 μs and energy density ∼2.2 J/cm 2 per pulse. Investigations performed on carbon steel T8, mold steel D2 and magnesium alloy AZ91HP have shown that the most pronounced changes of phase-structure state and properties occurring in the near-surface layers, while the thickness of the modified layer with improved microhardness (several hundreds of micrometers) is significantly greater than that of the heat-affected zone. The formation mechanisms of surface cratering and non-stationary hardening effect in depth are discussed based on the elucidation of non-equilibrium temperature filed and different kinds of stresses formed during pulsed electron beam melting treatment. After the pulsed electron beam treatments, samples show significant improvements in measurements of wear and corrosion resistance

  1. 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...

  2. Runaway electrons and rational q-surfaces in a tokamak

    International Nuclear Information System (INIS)

    Cheetham, A.D.; Hogg, G.R.; Kuwahara, H.; Morton, A.H.

    1983-01-01

    Results of measurements with LT-4 of runaway electron behaviour during the current rise stage of discharges when q = rBsub(T)/RBsub(p) (where r and R are minor and major radii, Bsub(T) and Bsub(p) are toroidal and poloidal magnetic fields) is changing continuously are reported. The results establish a role for outward moving rational q regions in removing runaway electrons from a tokamak plasma. The model indicates that as well as carrying a proportion of low energy runaways with them the rational q regions also scatter high energy electrons from the discharge. This leads to an upper limit for the energy of fully confined electrons. The size of the runaway population might be minimised by controlling the rate of movement of rational surfaces. This would be achieved by programming the rate of rise of the plasma current

  3. Surface structure evolution in a homologous series of ionic liquids.

    Science.gov (United States)

    Haddad, Julia; Pontoni, Diego; Murphy, Bridget M; Festersen, Sven; Runge, Benjamin; Magnussen, Olaf M; Steinrück, Hans-Georg; Reichert, Harald; Ocko, Benjamin M; Deutsch, Moshe

    2018-02-06

    Interfaces of room temperature ionic liquids (RTILs) are important for both applications and basic science and are therefore intensely studied. However, the evolution of their interface structure with the cation's alkyl chain length [Formula: see text] from Coulomb to van der Waals interaction domination has not yet been studied for even a single broad homologous RTIL series. We present here such a study of the liquid-air interface for [Formula: see text], using angstrom-resolution X-ray methods. For [Formula: see text], a typical "simple liquid" monotonic surface-normal electron density profile [Formula: see text] is obtained, like those of water and organic solvents. For [Formula: see text], increasingly more pronounced nanoscale self-segregation of the molecules' charged moieties and apolar chains yields surface layering with alternating regions of headgroups and chains. The layering decays into the bulk over a few, to a few tens, of nanometers. The layering periods and decay lengths, their linear [Formula: see text] dependence, and slopes are discussed within two models, one with partial-chain interdigitation and the other with liquid-like chains. No surface-parallel long-range order is found within the surface layer. For [Formula: see text], a different surface phase is observed above melting. Our results also impact general liquid-phase issues like supramolecular self-aggregation and bulk-surface structure relations.

  4. Electron-Poor Polar Intermetallics: Complex Structures, Novel Clusters, and Intriguing Bonding with Pronounced Electron Delocalization.

    Science.gov (United States)

    Lin, Qisheng; Miller, Gordon J

    2018-01-16

    complexity can be realized by small amounts of Li replacing Zn atoms in the parent binary compounds CaZn 2 , CaZn 3 , and CaZn 5 ; their phase formation and bonding schemes can be rationalized by Fermi surface-Brillouin zone interactions between nearly free-electron states. "Cation-rich", electron-poor polar intermetallics have emerged using rare earth metals as the electropositive ("cationic") component together metal/metalloid clusters that mimic the backbones of aromatic hydrocarbon molecules, which give evidence of extensive electronic delocalization and multicenter bonding. Thus, we can identify three distinct, valence electron-poor, polar intermetallic systems that have yielded unprecedented phases adopting novel structures containing complex clusters and intriguing bonding characteristics. In this Account, we summarize our recent specific progress in the developments of novel Au-rich BaAl 4 -type related structures, shown in the "gold-rich grid", lithiation-modulated Ca-Li-Zn phases stabilized by different bonding characteristics, and rare earth-rich polar intermetallics containing unprecedented hydrocarbon-like planar Co-Ge metal clusters and pronounced delocalized multicenter bonding. We will focus mainly on novel structural motifs, bonding analyses, and the role of valence electrons for phase stability.

  5. High resolution surface scanning of Thick-GEM for single photo-electron detection

    International Nuclear Information System (INIS)

    Hamar, G.; Varga, D.

    2012-01-01

    An optical system for high resolution scanning of TGEM UV photon detection systems is introduced. The structure exploits the combination of a single Au-coated TGEM under study, and an asymmetric MWPC (Close Cathode Chamber) as post-amplification stage. A pulsed UV LED source with emission down to 240 nm has been focused to a spot of 0.07 mm on the TGEM surface, and single photo-electron charge spectra has been recorded over selected two dimensional regions. This way, the TGEM gain (order of 10–100) and TGEM photo-electron detection efficiency is clearly separated, unlike in case of continuous illumination. The surface structure connected to the TGEM photon detection is well observable, including inefficiencies in the holes and at the symmetry points between holes. The detection efficiency as well as the gas gain are fluctuating from hole to hole. The gain is constant in the hexagon around any hole, pointing to the fact that the gain depends on hole geometry, and less on the position where the electron enters. The detection probability map strongly changes with the field strength above the TGEM surface, in relation to the change of the actual surface field configuration. The results can be confronted with position-dependent simulations of TGEM electron transfer and gas multiplication. -- Highlights: ► First demonstration of Thick GEM surface scanning with single photo-electrons. ► Resolution of 0.1 mm is sufficient to identify structures connected to TGEM surface field structure. ► Gain and detection efficiency and separately measurable. ► Detection efficiency is high in a ring around the holes, and gain is constant in the hexagonal collection regions.

  6. High resolution surface scanning of Thick-GEM for single photo-electron detection

    Energy Technology Data Exchange (ETDEWEB)

    Hamar, G., E-mail: hamar.gergo@wigner.mta.hu [Wigner Research Centre for Physics, Budapest (Hungary); Varga, D., E-mail: vdezso@mail.cern.ch [Eoetvoes Lorand University, Budapest (Hungary)

    2012-12-01

    An optical system for high resolution scanning of TGEM UV photon detection systems is introduced. The structure exploits the combination of a single Au-coated TGEM under study, and an asymmetric MWPC (Close Cathode Chamber) as post-amplification stage. A pulsed UV LED source with emission down to 240 nm has been focused to a spot of 0.07 mm on the TGEM surface, and single photo-electron charge spectra has been recorded over selected two dimensional regions. This way, the TGEM gain (order of 10-100) and TGEM photo-electron detection efficiency is clearly separated, unlike in case of continuous illumination. The surface structure connected to the TGEM photon detection is well observable, including inefficiencies in the holes and at the symmetry points between holes. The detection efficiency as well as the gas gain are fluctuating from hole to hole. The gain is constant in the hexagon around any hole, pointing to the fact that the gain depends on hole geometry, and less on the position where the electron enters. The detection probability map strongly changes with the field strength above the TGEM surface, in relation to the change of the actual surface field configuration. The results can be confronted with position-dependent simulations of TGEM electron transfer and gas multiplication. -- Highlights: Black-Right-Pointing-Pointer First demonstration of Thick GEM surface scanning with single photo-electrons. Black-Right-Pointing-Pointer Resolution of 0.1 mm is sufficient to identify structures connected to TGEM surface field structure. Black-Right-Pointing-Pointer Gain and detection efficiency and separately measurable. Black-Right-Pointing-Pointer Detection efficiency is high in a ring around the holes, and gain is constant in the hexagonal collection regions.

  7. Condensation and Wetting Dynamics on Micro/Nano-Structured Surfaces

    Science.gov (United States)

    Olceroglu, Emre

    -condensable gases (NCGs), a novel characterization technique has been developed based on image tracking of droplet growth rates. The full-field dynamic characterization of superhydrophobic surfaces during condensation has been achieved using high-speed microscopy coupled with image-processing algorithms. This method is able to resolve heat fluxes as low as 20 W/m 2 and heat transfer coefficients of up to 1000 kW/m2, across an array of 1000's of microscale droplets simultaneously. Nanostructured surfaces with mixed wettability have been used to demonstrate delayed flooding during superhydrophobic condensation. These surfaces have been optimized and characterized using optical and electron microscopy, leading to the observation of self-organizing microscale droplets. The self-organization of small droplets effectively delays the onset of surface flooding, allowing the superhydrophobic surfaces to operate at higher supersaturations. Additionally, hierarchical surfaces have been fabricated and characterized showing enhanced droplet growth rates as compared to existing models. This enhancement has been shown to be derived from the presence of small feeder droplets nucleating within the microscale unit cells of the hierarchical surfaces. Based on the experimental observations, a mechanistic model for growth rates has been developed for superhydrophobic hierarchical surfaces. While superhydrophobic surfaces exhibit high heat transfer rates they are inherently unstable due to the necessity to maintain a non-wetted state in a condensing environment. As an alternative condensation surface, a novel design is introduced here using ambiphilic structures to promote the formation of a thin continuous liquid film across the surface which can still provide the benefits of superhydrophobic condensation. Preliminary results show that the ambiphilic structures restrain the film thickness, thus maintaining a low thermal resistance while simultaneously maximizing the liquid-vapor interface available for

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

    Science.gov (United States)

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

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

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

    Energy Technology Data Exchange (ETDEWEB)

    López-Oyama, A. B.; Silva-Molina, R. A.; Ruíz-García, J.; Guirado-López, R. A., E-mail: guirado@ifisica.uaslp.mx [Instituto de Física “Manuel Sandoval Vallarta,” Universidad Autónoma de San Luis Potosí, Álvaro Obregón 64, 78000 San Luis Potosí, San Luis Potosí (Mexico); Gámez-Corrales, R. [Departamento de Física, Universidad de Sonora, Apartado Postal 5-088, 83190, Hermosillo, Sonora (Mexico)

    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.

  10. Positron study of electron momentum density and Fermi surface in titanium and zirconium

    International Nuclear Information System (INIS)

    Suzuki, Ryoichi; Osawa, Makoto; Tanigawa, Shoichiro; Matsumoto, Makoto; Shiotani, Nobuhiro.

    1989-01-01

    The three dimensional electron-positron momentum densities have been obtained on Ti and Zr from measurements of two dimensional angular correlation of positron annihilation radiation followed by an image reconstruction technique based on direct Fourier transformation. Augmented-plane wave band structure calculations have been carried out and the results are compared with the experiments. Agreement between the experiment and the theory leads to a conclusion that both Ti and Zr have electron surface sheets which are centered at H and hole surface sheets which are running along the Γ-A axis. (author)

  11. Visualizing Surface Plasmons with Photons, Photoelectrons, and Electrons

    Energy Technology Data Exchange (ETDEWEB)

    El-Khoury, Patrick Z.; Abellan Baeza, Patricia; Gong, Yu; Hage, F. S.; Cottom, J.; Joly, Alan G.; Brydson, R.; Ramasse, Q. M.; Hess, Wayne P.

    2016-06-21

    Both photons and electrons may be used to excite surface plasmon polaritons, the collective charge density fluctuations at the surface of metal nanostructures. By virtue of their nanoscopic and dissipative nature, a detailed characterization of surface plasmon (SP) eigenmodes in real space-time ultimately requires joint sub-nanometer spatial and sub-femtosecond temporal resolution. The latter realization has driven significant developments in the past few years, aimed at interrogating both localized and propagating SP modes over the relevant length and time scales. In this mini-review, we briefly highlight different techniques we employ to visualize the enhanced electric fields associated with SPs. Specifically, we discuss recent hyperspectral optical microscopy, tip-enhanced Raman nano-spectroscopy, nonlinear photoemission electron microscopy, as well as correlated scanning transmission electron microscopy-electron energy loss spectroscopy measurements targeting prototypical plasmonic nanostructures and constructs. Through selected practical examples, we examine the information content in multidimensional images recorded by taking advantage of each of the aforementioned techniques. In effect, we illustrate how SPs can be visualized at the ultimate limits of space and time.

  12. 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

  13. Electronic structure of semiconductor quantum films

    International Nuclear Information System (INIS)

    Zhang, S.B.; Yeh, C.; Zunger, A.

    1993-01-01

    The electronic structure of thin (≤30 A) free-standing ideal films of Si(001), Si(110), and GaAs(110) is calculated using a plane-wave pseudopotential description. Unlike the expectation based on the simple effective-mass model, we find the following. (i) The band gaps of (001) quantum films exhibit even-odd oscillation as a function of the number N of monolayers. (ii) In addition to sine-type envelope functions which vanish at the film boundaries, some states have cosine envelope functions with extrema at boundaries. (iii) Even-layer Si(001) films exhibit at the valence-band maximum a state whose energy does not vary with the film thickness. Such zero confinement states have constant envelope throughout the film. (iv) Optical transitions in films exhibit boundary-imposed selection rules. Furthermore, oscillator strengths for pseudodirect transitions in the vicinity of forbidden direct transitions can be enhanced by several orders of magnitude. These findings, obtained in direct supercell calculations, can be explained in terms of a truncated crystal (TC) analysis. In this approach the film's wave functions are expanded in terms of pairs of bulk wave functions exhibiting a destructive interference at the boundaries. This maps the eigenvalue spectra of a film onto the bulk band structure evaluated at special k points which satisfy the boundary conditions. We find that the TC representation reproduces accurately the above-mentioned results of direct diagonalization of the film's Hamiltonian. This provides a simple alternative to the effective-mass model and relates the properties of quantum structures to those of the bulk material

  14. Surface-conduction electron-emitter characteristics and fabrication based on vertically aligned carbon nanotube arrays

    Energy Technology Data Exchange (ETDEWEB)

    Shih, Yi-Ting [Graduate Institute of Electro-Optical Engineering, National Taiwan University of Science and Technology, No. 43, Section 4, Keelung Road, Taipei 10607, Taiwan (China); Li, Kuan-Wei [Department of Electronic and Computer Engineering, National Taiwan University of Science and Technology, No. 43, Section 4, Keelung Road, Taipei 10607, Taiwan (China); Honda, Shin-ichi [Graduate School of Engineering, University of Hyogo, 2167 Shosha, Himeji, Hyogo 671-2280 (Japan); Lin, Pao-Hung; Huang, Ying-Sheng [Graduate Institute of Electro-Optical Engineering, National Taiwan University of Science and Technology, No. 43, Section 4, Keelung Road, Taipei 10607, Taiwan (China); Department of Electronic and Computer Engineering, National Taiwan University of Science and Technology, No. 43, Section 4, Keelung Road, Taipei 10607, Taiwan (China); Lee, Kuei-Yi, E-mail: kylee@mail.ntust.edu.tw [Graduate Institute of Electro-Optical Engineering, National Taiwan University of Science and Technology, No. 43, Section 4, Keelung Road, Taipei 10607, Taiwan (China); Department of Electronic and Computer Engineering, National Taiwan University of Science and Technology, No. 43, Section 4, Keelung Road, Taipei 10607, Taiwan (China)

    2017-06-01

    Graphical abstract: The pattern design provides a new structure of surface-conduction electron-emitter display (SED). Delta-star shaped vertically aligned CNT (VACNT) arrays with 20o tips can simultaneously provide three emitters to bombard the sides of equilateral triangles pattern of VACNT, which produces numerous secondary electrons and enhance the SED efficiency. - Highlights: • The carbon nanotube (CNT) has replaced palladium oxide (PdO) as the electrode material for surface-conduction electron-emitter (SCE) applications. • The vertically aligned CNT (VACNT) arrays with 20° tips of the delta-star arrangement are used as cathodes that easily emit electrons. The cathode pattern simultaneously provides three emitters to bombard the sides of equilateral triangles pattern of VACNT. • The VACNT arrays were covered with magnesium oxide (MgO) nanostructures to promote the surface-conduction electron-emitter display (SED) efficiency (η). • The η was stably maintained in the 75–85% range. The proposed design provides a facile new method for developing SED applications. - Abstract: The carbon nanotube (CNT) has replaced palladium oxide (PdO) as the electrode material for surface-conduction electron-emitter (SCE) applications. Vertically aligned CNT arrays with a delta-star arrangement were patterned and synthesized onto a quartz substrate using photolithography and thermal chemical vapor deposition. Delta-star shaped VACNT arrays with 20° tips are used as cathodes that easily emit electrons because of their high electrical field gradient. In order to improve the field emission and secondary electrons (SEs) in SCE applications, magnesium oxide (MgO) nanostructures were coated onto the VACNT arrays to promote the surface-conduction electron-emitter display (SED) efficiency (η). According to the definition of η in SCE applications, in this study, the η was stably maintained in the 75–85% range. The proposed design provides a facile new method for

  15. Nanoscale surface topographies for structural colors

    DEFF Research Database (Denmark)

    Clausen, Jeppe Sandvik

    The thesis describes and demonstrates the possibilities for utilization of structural colors in mass fabricated plastic products as replacement for or in combination with pigments and inks. The motivation is the possible advantages related to re-cycling and re-use of plastic by limiting the number......-polymer interface is suppressed. This improves the ability to see through a clear plastic in the presence of specular reflection. The tapered nanostructures are also utilized to enhance the chroma of pigmented polymers. Larger tapered structures fabricated in a similar manor are shown to work as color filters....... Through an experimental study is the color of the transmitted light linked directly to the random topography of the surface by use of diffraction theory. The color effects from periodic structures and how these might be employed to create bright colors are investigated. This is done both for opaque...

  16. 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

  17. Physisorption of an electron in deep surface potentials off a dielectric surface

    International Nuclear Information System (INIS)

    Heinisch, R. L.; Bronold, F. X.; Fehske, H.

    2011-01-01

    We study phonon-mediated adsorption and desorption of an electron at dielectric surfaces with deep polarization-induced surface potentials where multiphonon transitions are responsible for electron energy relaxation. Focusing on multiphonon processes due to the nonlinearity of the coupling between the external electron and the acoustic bulk phonon triggering the transitions between surface states, we calculate electron desorption times for graphite, MgO, CaO, Al 2 O 3 , and SiO 2 and electron sticking coefficients for Al 2 O 3 , CaO, and SiO 2 . To reveal the kinetic stages of electron physisorption, we moreover study the time evolution of the image-state occupancy and the energy-resolved desorption flux. Depending on the potential depth and the surface temperature, we identify two generic scenarios: (i) adsorption via trapping in shallow image states followed by relaxation to the lowest image state and desorption from that state via a cascade through the second strongly bound image state in not too deep potentials, and (ii) adsorption via trapping in shallow image states but followed by a relaxation bottleneck retarding the transition to the lowest image state and desorption from that state via a one-step process to the continuum in deep potentials.

  18. Gradient limitation in accelerating structures imposed by surface melting

    International Nuclear Information System (INIS)

    Wilson, Perry B

    2003-01-01

    A rough picture is beginning to emerge of the physics behind the maximum gradient that can be sustained in an accelerating structure without producing surface damage at a level sufficient to cause a measurable change in the rf properties of the structure. Field emission sites are known to trigger the formation of so-called plasma spots in regions of high dc or rf surface electric fields. A single plasma spot has a finite lifetime (∼ 20-50ns) and leaves behind a single crater. In the rf case, some fraction of the electrons emitted from the spot pick up energy from the rf field and back-bombard the area around the spot. Depending on the gradient, pulse length and available rf energy, multiple spots can form in close proximity. The combined back-bombardment power density from such a spot cluster can be sufficient to raise the surface temperature to the melting point in tens of nanoseconds over an area on the order of 100 microns in diameter. This molten area can now support a plasma capable of emitting several kiloamperes of electrons with an average energy of 50-100kV. This is sufficient beam power to collapse the field in a travelling structure in 30 ns or so. The plasma also exerts a tremendous pressure on the molten surface, sufficient to cause a macroscopic amount of material to migrate toward a region of lower surface field. Over time, this process can modify the profile of the iris tip and produce an unacceptable change in the phase shift per cell

  19. Miniature scanning electron microscope for investigation of the interior surface of a superconducting Nb radiofrequency accelerating cavity

    International Nuclear Information System (INIS)

    Mathewson, A.G.; Grillot, A.

    1982-01-01

    A miniature scanning electron microscope with an electron beam diameter approx.1 μm has been constructed for high resolution examination at room temperature of the interior surface of a superconducting Nb radiofrequency accelerating cavity. Various objects and surface structures were observed, some of which could be correlated with lossy regions or ''hot spots'' detected previously on the outside surface during cavity operation at < or =4.2 K by a chain of carbon resistors. No internal surface features were observed which could conclusively be correlated with field emitting electron sources

  20. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Swarts, C.A.

    1979-01-01

    Chapter I: Here the results of various theories for the angular distribution of electrons photoemitted from the outermost p-shell of rare gas atoms are compared. The theories compared are (I) the local density theories of Slater (X/sub α/) and of Hohenberg, Kohn and Sham, (II) the pseudopotential method, (III) Hartree-Fock theory as evaluated by Kennedy and Manson, and (IV) Amusia's Random Phase Approximation with Exchange (RPAE). It is shown that the local density theories, although simple, generally fail to produce reliable cross section; the more complicated Hartree-Fock method is no more reliable; the a priori RPAE method is most reliable, but tedious; and the phenomenological pseudopotential method offers a good combination of reliability and simplicity. The muffin-tin approximation, widely used in molecular and condensed matter physics, is examined and found to be adequate. Chapter II: Extended Hueckel theory is applied to GaAs, GaP and to the nitrogen isoelectronic trap in GaAs and GaP. The computed perfect crystal band structures are found to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are calculated using a cluster model. Chapter III: By means of model calculations for an independent electron metal, we obtain exact lineshapes for the photon absorption, emission and photoemission spectra of deep core states. We find in each case an X-ray edge anomaly as pedicted by Nozieres and De Dominicis. Sumrules are used as a general check on the calculations and to explain the deviations of the exact theory from the exciton theory away from threshold

  1. Architectural Surfaces and Structures from Circular Arcs

    KAUST Repository

    Shi, Ling

    2013-12-01

    In recent decades, the popularity of freeform shapes in contemporary architecture poses new challenges to digital design. One of them is the process of rationalization, i.e. to make freeform skins or structures affordable to manufacture, which draws the most attention from geometry researchers. In this thesis, we aim to realize this process with simple geometric primitives, circular arcs. We investigate architectural surfaces and structures consisting of circular arcs. Our focus is lying on how to employ them nicely and repetitively in architectural design, in order to decrease the cost in manufacturing. Firstly, we study Darboux cyclides, which are algebraic surfaces of order ≤ 4. We provide a computational tool to identify all families of circles on a given cyclide based on the spherical model of M ̈obius geometry. Practical ways to design cyclide patches that pass through certain inputs are presented. In particular, certain triples of circle families on Darboux cyclides may be suitably arranged as 3-webs. We provide a complete classification of all possible 3-webs of circles on Darboux cyclides. We then investigate the circular arc snakes, which are smooth sequences of circu- lar arcs. We evolve the snakes such that their curvature, as a function of arc length, remains unchanged. The evolution of snakes is utilized to approximate given surfaces by circular arcs or to generated freeform shapes, and it is realized by a 2-step pro- cess. More interestingly, certain 6-arc snake with boundary constraints can produce a smooth self motion, which can be employed to build flexible structures. Another challenging topic is approximating smooth freeform skins with simple panels. We contribute to this problem area by approximating a negatively-curved 5 surface with a smooth union of rational bilinear patches. We provide a proof for vertex consistency of hyperbolic nets using the CAGD approach of the rational B ́ezier form. Moreover, we use Darboux transformations for the

  2. Electronic structure, bonding and chemisorption in metallic hydrides

    International Nuclear Information System (INIS)

    Ward, J.W.

    1980-01-01

    Problems that can arise during the cycling steps for a hydride storage system usually involve events at surfaces. Chemisorption and reaction processes can be affected by small amounts of contaminants that may act as catalytic poisons. The nature of the poisoning process can vary greatly for the different metals and alloys that form hydrides. A unifying concept is offered, which satisfactorily correlates many of the properties of transition-metal, rare-earth and actinide hydrides. The metallic hydrides can be differentiated on the basis of electronegativity, metallic radius (valence) and electronic structure. For those systems where there are d (transition metals) or f (early actinides) electrons near the Fermi level a broad range of chemical and catalytic behaviors are found, depending on bandwidth and energy. The more electropositive metals (rare-earths, actinides, transition metals with d > 5) dissolve hydrogen and form hydrides by an electronically somewhat different process, and as a class tend to adsorb electrophobic molecules. The net charge-transfer in either situation is subtle; however, the small differences are responsible for many of the observed structural, chemical, and catalytic properties in these hydride systems

  3. Electronic structure and mechanical properties of plasma nitrided ferrous alloys

    Energy Technology Data Exchange (ETDEWEB)

    Portolan, E. [Centro de Ciencias Exatas e Tecnologia, Universidade de Caxias do Sul, 95070-560 Caxias do Sul-RS (Brazil); Baumvol, I.J.R. [Centro de Ciencias Exatas e Tecnologia, Universidade de Caxias do Sul, 95070-560 Caxias do Sul-RS (Brazil); Instituto de Fisica, Universidade Federal do Rio Grande do Sul, Porto Alegre 91509-970 (Brazil); Figueroa, C.A., E-mail: cafiguer@ucs.br [Centro de Ciencias Exatas e Tecnologia, Universidade de Caxias do Sul, 95070-560 Caxias do Sul-RS (Brazil)

    2009-04-15

    The electronic structures of the near-surface regions of two different nitrided steels (AISI 316 and 4140) were investigated using X-ray photoelectron spectroscopy. Photoelectron groups from all main chemical elements involved were addressed for steel samples with implanted-N concentrations in the range 16-32 at.%. As the implanted-N concentrations were increased, rather contrasting behaviors were observed for the two kinds of steel. The N1s photoelectrons had spectral shifts toward lower (nitrided AISI 316) or higher (nitrided AISI 4140) binding energies, whereas the Fe2p{sub 3/2} photoelectron spectrum remains at a constant binding energy (nitrided AISI 316) or shifts toward higher binding energies (AISI 4140). These trends are discussed in terms of the metallic nitride formation and the overlapping of atomic orbitals. For nitrided AISI 316, a semi-classical approach of charge transfer between Cr and N is used to explain the experimental facts (formation of CrN), while for nitrided AISI 4140 we propose that the interaction between orbitals 4s from Fe and 2p from N promotes electrons to the conduction band increasing the electrical attraction of the N1s and Fe2p electrons in core shells (formation of FeN{sub x}). The increase in hardness of the steel upon N implantation is attributed to the localization of electrons in specific bonds, which diminishes the metallic bond character.

  4. Electronic structure and mechanical properties of plasma nitrided ferrous alloys

    Science.gov (United States)

    Portolan, E.; Baumvol, I. J. R.; Figueroa, C. A.

    2009-04-01

    The electronic structures of the near-surface regions of two different nitrided steels (AISI 316 and 4140) were investigated using X-ray photoelectron spectroscopy. Photoelectron groups from all main chemical elements involved were addressed for steel samples with implanted-N concentrations in the range 16-32 at.%. As the implanted-N concentrations were increased, rather contrasting behaviors were observed for the two kinds of steel. The N1s photoelectrons had spectral shifts toward lower (nitrided AISI 316) or higher (nitrided AISI 4140) binding energies, whereas the Fe2p 3/2 photoelectron spectrum remains at a constant binding energy (nitrided AISI 316) or shifts toward higher binding energies (AISI 4140). These trends are discussed in terms of the metallic nitride formation and the overlapping of atomic orbitals. For nitrided AISI 316, a semi-classical approach of charge transfer between Cr and N is used to explain the experimental facts (formation of CrN), while for nitrided AISI 4140 we propose that the interaction between orbitals 4s from Fe and 2p from N promotes electrons to the conduction band increasing the electrical attraction of the N1s and Fe2p electrons in core shells (formation of FeN x). The increase in hardness of the steel upon N implantation is attributed to the localization of electrons in specific bonds, which diminishes the metallic bond character.

  5. Electronic structure and mechanical properties of plasma nitrided ferrous alloys

    International Nuclear Information System (INIS)

    Portolan, E.; Baumvol, I.J.R.; Figueroa, C.A.

    2009-01-01

    The electronic structures of the near-surface regions of two different nitrided steels (AISI 316 and 4140) were investigated using X-ray photoelectron spectroscopy. Photoelectron groups from all main chemical elements involved were addressed for steel samples with implanted-N concentrations in the range 16-32 at.%. As the implanted-N concentrations were increased, rather contrasting behaviors were observed for the two kinds of steel. The N1s photoelectrons had spectral shifts toward lower (nitrided AISI 316) or higher (nitrided AISI 4140) binding energies, whereas the Fe2p 3/2 photoelectron spectrum remains at a constant binding energy (nitrided AISI 316) or shifts toward higher binding energies (AISI 4140). These trends are discussed in terms of the metallic nitride formation and the overlapping of atomic orbitals. For nitrided AISI 316, a semi-classical approach of charge transfer between Cr and N is used to explain the experimental facts (formation of CrN), while for nitrided AISI 4140 we propose that the interaction between orbitals 4s from Fe and 2p from N promotes electrons to the conduction band increasing the electrical attraction of the N1s and Fe2p electrons in core shells (formation of FeN x ). The increase in hardness of the steel upon N implantation is attributed to the localization of electrons in specific bonds, which diminishes the metallic bond character.

  6. 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)

  7. Soft electron processor for surface sterilization of food material

    International Nuclear Information System (INIS)

    Baba, Takashi; Kaneko, Hiromi; Taniguchi, Shuichi

    2004-01-01

    As frozen or chilled foods have become popular nowadays, it has become very important to provide raw materials with lower level microbial contamination to food processing companies. Consequently, the sterilization of food material is one of the major topics for food processing. Dried materials like grains, beans and spices, etc., are not typically deeply contaminated by microorganisms, which reside on the surfaces of materials, so it is very useful to take low energetic, lower than 300 keV, electrons with small penetration power (Soft-Electrons), as a sterilization method for such materials. Soft-Electrons is researched and named by Dr. Hayashi et al. This is a non-thermal method, so one can keep foods hygienic without serious deterioration. It is also a physical method, so is free from residues of chemicals in foods. Recently, Nissin-High Voltage Co., Ltd. have developed and manufactured equipment for commercial use of Soft-Electrons (Soft Electron Processor), which can process 500 kg/h of grains. This report introduces the Soft Electron Processor and shows the results of sterilization of wheat and brown rice by the equipment

  8. 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.

  9. Neisserial surface lipoproteins: structure, function and biogenesis.

    Science.gov (United States)

    Hooda, Yogesh; Shin, Hyejin E; Bateman, Thomas J; Moraes, Trevor F

    2017-03-01

    The surface of many Gram-negative bacteria contains lipidated protein molecules referred to as surface lipoproteins or SLPs. SLPs play critical roles in host immune evasion, nutrient acquisition and regulation of the bacterial stress response. The focus of this review is on the SLPs present in Neisseria, a genus of bacteria that colonise the mucosal surfaces of animals. Neisseria contains two pathogens of medical interest, namely Neisseria meningitidis and N. gonorrhoeae. Several SLPs have been identified in Neisseria and their study has elucidated key strategies used by these pathogens to survive inside the human body. Herein, we focus on the identification, structure and function of SLPs that have been identified in Neisseria. We also survey the translocation pathways used by these SLPs to reach the cell surface. Specifically, we elaborate on the strategies used by neisserial SLPs to translocate across the outer membrane with an emphasis on Slam, a novel outer membrane protein that has been implicated in SLP biogenesis. Taken together, the study of SLPs in Neisseria illustrates the widespread roles played by this family of proteins in Gram-negative bacteria. © FEMS 2017. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  10. Extremely confined gap surface-plasmon modes excited by electrons

    DEFF Research Database (Denmark)

    Raza, Søren; Stenger, Nicolas; Pors, Anders Lambertus

    2014-01-01

    High-spatial and energy resolution electron energy-loss spectroscopy (EELS) can be used for detailed characterization of localized and propagating surface-plasmon excitations in metal nanostructures, giving insight into fundamental physical phenomena and various plasmonic effects. Here, applying...... 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...... mode exploited in plasmonic waveguides with extreme light confinement is a very important factor that should be taken into account in the design of nanoplasmonic circuits and devices....

  11. A theoretical model on surface electronic behavior: Strain effect

    International Nuclear Information System (INIS)

    Qin, W.G.; Shaw, D.

    2009-01-01

    Deformation from mechanical loading can affect surface electronic behavior. Surface deformation and electronic behavior can be quantitatively expressed using strain and work function, respectively, and their experimental relationship can be readily determined using the Kelvin probing technique. However, the theoretical correlation between work function and strain has been unclear. This study reports our theoretical exploration, for the first time, of the effect of strain on work function. We propose a simple electrostatic action model by considering the effect of a dislocation on work function of a one-dimensional lattice and further extend this model to the complex conditions for the effect of dislocation density. Based on this model, we established successfully a theoretical correlation between work function and strain.

  12. Reflection of the energy structure of a tungsten monocrystal nearsurface area in the secondary electron spectrum

    International Nuclear Information System (INIS)

    Artamonov, O.M.; Smirnov, O.M.; Terekhov, A.N.

    1982-01-01

    Formation of secondary electron energy spectrum during emission from the crystal layer near the surface has been considered, at that layer energy structure can be different from volumetric energy structure. Its thickness depends on the predominant mechanism of electron scattering and is determined by corresponding phenomenological parameters. It is shown that the structure in the secondary electron spectrum appears in the case when energy structure of emitting monocrystal layer can not be described in the approximation of almost free electron gas and, as experimental investigations show, approaches energy zone structure of its volume. It is also show that in the case when the energy structure of the emitting layer is satisfactorily described with the model of almost free electron gas, the SE spectrum is characterized with traditional cascade minimum. Experimental investigation of SE energy distribution was carried out for the W monocrystalline face (110). It was established that distinct structure in the SE spectrum appears only after electrochemical polishing of the specimen surface. It is related to the appearance of ''far'' order in the monocrystal emission layer on initially disturbed tungsten surface during such treatment. Disturbance of tungsten monocrystal surface structure on its oxidation in O 2 atmosphere results in the appearance of the cascade maximum and disappearance of distinct peculiarities in the SE spectrum

  13. Structured thermal surface for radiative camouflage.

    Science.gov (United States)

    Li, Ying; Bai, Xue; Yang, Tianzhi; Luo, Hailu; Qiu, Cheng-Wei

    2018-01-18

    Thermal camouflage has been successful in the conductive regime, where thermal metamaterials embedded in a conductive system can manipulate heat conduction inside the bulk. Most reported approaches are background-dependent and not applicable to radiative heat emitted from the surface of the system. A coating with engineered emissivity is one option for radiative camouflage, but only when the background has uniform temperature. Here, we propose a strategy for radiative camouflage of external objects on a given background using a structured thermal surface. The device is non-invasive and restores arbitrary background temperature distributions on its top. For many practical candidates of the background material with similar emissivity as the device, the object can thereby be radiatively concealed without a priori knowledge of the host conductivity and temperature. We expect this strategy to meet the demands of anti-detection and thermal radiation manipulation in complex unknown environments and to inspire developments in phononic and photonic thermotronics.

  14. Frequency Selective Surface for Structural Health Monitoring

    Science.gov (United States)

    Norlyana Azemi, Saidatul; Mustaffa, Farzana Hazira Wan; Faizal Jamlos, Mohd; Abdullah Al-Hadi, Azremi; Soh, Ping Jack

    2018-03-01

    Structural health monitoring (SHM) technologies have attained attention to monitor civil structures. SHM sensor systems have been used in various civil structures such as bridges, buildings, tunnels and so on. However the previous sensor for SHM is wired and encounter with problem to cover large areas. Therefore, wireless sensor was introduced for SHM to reduce network connecting problem. Wireless sensors for Structural Health monitoring are new technology and have many advantages to overcome the drawback of conventional and wired sensor. This project proposed passive wireless SHM sensor using frequency selective surface (FSS) as an alternative to conventional sensors. The electromagnetic wave characteristic of FSS will change by geometrical changes of FSS due to mechanical strain or structural failure. The changes feature is used as a sensing function without any connecting wires. Two type of design which are circular ring and square loop along with the transmission and reflection characteristics of SHM using FSS were discussed in this project. A simulation process has shown that incident angle characteristics can be use as a data for SHM application.

  15. HREEL study of c(53x9)rect-N structure on Ni(111) surface

    International Nuclear Information System (INIS)

    Papagno, M.; Pacile, D.; Giallombardo, C.; Cupolillo, A.; Papagno, L.

    2005-01-01

    In this work we have prepared and characterized by low energy electron diffraction (LEED) and high-resolution electron energy loss spectroscopy (HREELS) the Ni(111)-c(53x9)rect-N surface structure formed by saturating the Ni(111) surface with nitrogen atoms. This structure was obtained by the ion-gauge assisted N 2 exposure method. The loss spectra show features at 50 and 25meV assigned to the N-Ni vibration and to a phonon of the reconstructed surface, respectively. We also investigated the case in which the Ni(111) surface was covered with a low coverage of N atoms

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-01-23

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

  17. Electron emission during multicharged ion-surface interactions

    International Nuclear Information System (INIS)

    Zeijlmans van Emmichoven, P.A.; Havener, C.C.; Meyer, F.W.; Zehner, D.M.

    1990-01-01

    Recent measurements of electron spectra for slow multicharged N ion-surface collisions are presented. The emphasis is on potential emission, i.e. the electron emission related to the neutralization of the ions. When using N ions that carry a K shell vacancy into the collision, characteristic K Auger electron emission from the projectiles is observed, as well as, for specific surfaces, target atom Auger transitions (resulting from vacancy transfer). Measurements of the intensity of these Auger transitions as a function of the time the ions spend above the surface can serve as a useful probe of the timescales characterizing the relevant neutralization processes. This technique is elucidated with the help of some computer simulations. It is shown that neutralization timescales required in the atomic ladder picture, in which neutralization takes place by resonant capture followed by purely intra-atomic Auger transitions, are too long to explain our experimental results. The introduction of additional neutralization/de-excitation mechanisms in the simulations leads to much better agreement with the experiments

  18. Ion accumulation in an electron plasma confined on magnetic surfaces

    International Nuclear Information System (INIS)

    Berkery, John W.; Marksteiner, Quinn R.; Pedersen, Thomas Sunn; Kremer, Jason P.

    2007-01-01

    Accumulation of ions can alter and may destabilize the equilibrium of an electron plasma confined on magnetic surfaces. An analysis of ion sources and ion content in the Columbia Non-neutral Torus (CNT) [T.S. Pedersen, J.P. Kremer, R.G. Lefrancois, Q. Marksteiner, N. Pomphrey, W. Reiersen, F. Dahlgreen, and X. Sarasola, Fusion Sci. Technol. 50, 372 (2006)] is presented. In CNT ions are created preferentially at locations of high electron temperature, near the outer magnetic surfaces. A volumetric integral of n e ν iz gives an ion creation rate of 2.8x10 11 ions/s. This rate of accumulation would cause neutralization of a plasma with 10 11 electrons in about half a second. This is not observed experimentally, however, because currently in CNT ions are lost through recombination on insulated rods. From a steady-state balance between the calculated ion creation and loss rates, the equilibrium ion density in a 2x10 -8 Torr neutral pressure, 7.5x10 11 m -3 electron density plasma in CNT is calculated to be n i =6.2x10 9 m -3 , or 0.8%. The ion density is experimentally measured through the measurement of the ion saturation current on a large area probe to be about 6.0x10 9 m -3 for these plasmas, which is in good agreement with the predicted value

  19. Reduction of Secondary Electron Yied (SEY) Figures on Smooth Metallic Surfaces by Means of Magnetic Roughness

    CERN Document Server

    Montero, I; Caspers, F; Mensi, M; Taborelli, M

    2013-01-01

    High secondary electron yield of metallic surfaces used in accelerator and also in space applications is of general concern. In addition to several well-known coating preparation techniques and microscopic or macroscopic mechanical roughness (grooves) which may significantly increase microwave losses the concept of magnetic surface roughness has been proposed recently to lower the effective secondary electron yield (SEY). In this concept a smooth and very good conducting surface with low microwave losses is maintained, but underneath this surface a large number of tiny permanent magnets are located to build a rough magnetic equipotential structure. In this paper we present and discuss measurement of the SEY and the improvement in terms of SEY for different parameter ranges.

  20. 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

  1. Complementary structure for designer localized surface plasmons

    Science.gov (United States)

    Gao, Zhen; Gao, Fei; Zhang, Youming; Zhang, Baile

    2015-11-01

    Magnetic localized surface plasmons (LSPs) supported on metallic structures corrugated by very long and curved grooves have been recently proposed and demonstrated on an extremely thin metallic spiral structure (MSS) in the microwave regime. However, the mode profile for the magnetic LSPs was demonstrated by measuring only the electric field, not the magnetic field. Here, based on Babinet's principle, we propose a Babinet-inverted, or complementary MSS whose electric/magnetic mode profiles match the magnetic/electric mode profiles of MSS. This complementarity of mode profiles allows mapping the magnetic field distribution of magnetic LSP mode profile on MSS by measuring the electric field distribution of the corresponding mode on complementary MSS. Experiment at microwave frequencies also demonstrate the use of complementary MSS in sensing refractive-index change in the environment.

  2. A molecular surface science study of the structure of adsorbates on surfaces: Importance to lubrication

    International Nuclear Information System (INIS)

    Mate, C.M.

    1986-09-01

    The interaction and bonding of atoms and molecules on metal surfaces is explored under ultra-high vacuum conditions using a variety of surface science techniques: high resolution electron energy loss spectroscopy (HREELS), low energy electron diffraction (LEED), thermal desorption spectroscopy (TDS), Auger electron spectroscopy (AES), work function measurements, and second harmonic generation (SHG). 164 refs., 51 figs., 3 tabs

  3. Photoelectron spectroscopy and Auger electron spectroscopy of solids and surfaces

    International Nuclear Information System (INIS)

    Kowalczyk, S.P.

    1976-01-01

    The use of photoelectron spectroscopy, primarily x-ray photoelectron spectroscopy, to obtain information on the electronic structure of a wide variety of solids (especially the bulk electronic structure of solids) is covered. Both valence band and core-level spectra, as well as a few cases of photon excited Auger electron spectroscopy, are employed in the investigations to derive information on N(E). The effect of several modulations inherent in the measured I(E)'s, such as final state band structure, cross section, and relaxation, is discussed. Examples of many-electron interactions in PES are given. Some experimental aspects of PES and AES studies are given with emphasis on sample preparation techniques. Multiple splitting of core levels is examined using the Mn levels in MnF 2 as a detailed case study. Core level splittings in transition metals, rare earth metals, transition metal halides and several alloys are also reported. The application of PES to the study of the chemical bond in some crystalline semiconductors and insulators, A/sup N/B/sup 8-N/ and A/sup N/B/sup 10-N/ compounds is treated, and a spectroscopic scale of ionicity for these compounds is developed from the measured ''s-band'' splitting in the valence band density of states

  4. 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...

  5. Electronic structure analysis of GaN films grown on r- and a-plane sapphire

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, Monu; Krishna TC, Shibin; Aggarwal, Neha [Physics of Energy Harvesting Division, CSIR-National Physical Laboratory (CSIR-NPL), Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-NPL Campus, Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Vihari, Saket [Physics of Energy Harvesting Division, CSIR-National Physical Laboratory (CSIR-NPL), Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Gupta, Govind, E-mail: govind@nplindia.org [Physics of Energy Harvesting Division, CSIR-National Physical Laboratory (CSIR-NPL), Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-NPL Campus, Dr. K.S. Krishnan Marg, New Delhi 110012 (India)

    2015-10-05

    Graphical abstract: Substrate orientation induced changes in surface chemistry, band bending, hybridization states, electronic properties and surface morphology of epitaxially grown GaN were investigated via photoemission spectroscopic and Atomic Force Microscopic measurements. - Highlights: • Electronic structure and surface properties of GaN film grown on r/a-plane sapphire. • Downward band bending (0.5 eV) and high surface oxide is observed for GaN/a-sapphire. • Electron affinity and ionization energy is found to be higher for GaN/a-sapphire. - Abstract: The electronic structure and surface properties of epitaxial GaN films grown on r- and a-plane sapphire substrates were probed via spectroscopic and microscopic measurements. X-ray photoemission spectroscopic (XPS) measurements were performed to analyse the surface chemistry, band bending and valence band hybridization states. It was observed that GaN/a-sapphire display a downward band bending of 0.5 eV and possess higher amount of surface oxide compared to GaN/r-sapphire. The valence band (VB) investigation revealed that the hybridization corresponds to the interactions of Ga 4s and Ga 4p orbitals with N 2p orbital, and result in N2p–Ga4p, N2p–Ga4s{sup ∗}, mixed and N2p–Ga4s states. The energy band structure and electronic properties were measured via ultraviolet photoemission spectroscopic (UPS) experiments. The band structure analysis and electronic properties calculations divulged that the electron affinity and ionization energy of GaN/a-sapphire were 0.3 eV higher than GaN/r-sapphire film. Atomic Force Microscopic (AFM) measurements revealed faceted morphology of GaN/r-sapphire while a smooth pitted surface was observed for GaN/a-sapphire film, which is closely related to surface oxide coverage.

  6. Graph-based linear scaling electronic structure theory

    Energy Technology Data Exchange (ETDEWEB)

    Niklasson, Anders M. N., E-mail: amn@lanl.gov; Negre, Christian F. A.; Cawkwell, Marc J.; Swart, Pieter J.; Germann, Timothy C.; Bock, Nicolas [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Mniszewski, Susan M.; Mohd-Yusof, Jamal; Wall, Michael E.; Djidjev, Hristo [Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Rubensson, Emanuel H. [Division of Scientific Computing, Department of Information Technology, Uppsala University, Box 337, SE-751 05 Uppsala (Sweden)

    2016-06-21

    We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.

  7. Depletion region surface effects in electron beam induced current measurements

    Energy Technology Data Exchange (ETDEWEB)

    Haney, Paul M.; Zhitenev, Nikolai B. [Center for Nanoscale Science and Technology, National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States); Yoon, Heayoung P. [Department of Electrical and Computer Engineering, University of Utah, Salt Lake City, Utah 84112 (United States); Gaury, Benoit [Center for Nanoscale Science and Technology, National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States); Maryland NanoCenter, University of Maryland, College Park, Maryland 20742 (United States)

    2016-09-07

    Electron beam induced current (EBIC) is a powerful characterization technique which offers the high spatial resolution needed to study polycrystalline solar cells. Current models of EBIC assume that excitations in the p-n junction depletion region result in perfect charge collection efficiency. However, we find that in CdTe and Si samples prepared by focused ion beam (FIB) milling, there is a reduced and nonuniform EBIC lineshape for excitations in the depletion region. Motivated by this, we present a model of the EBIC response for excitations in the depletion region which includes the effects of surface recombination from both charge-neutral and charged surfaces. For neutral surfaces, we present a simple analytical formula which describes the numerical data well, while the charged surface response depends qualitatively on the location of the surface Fermi level relative to the bulk Fermi level. We find that the experimental data on FIB-prepared Si solar cells are most consistent with a charged surface and discuss the implications for EBIC experiments on polycrystalline materials.

  8. Angle-Resolved Photoemission Spectroscopy on Electronic Structure and Electron-Phonon Coupling in Cuprate Superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, X.J.

    2010-04-30

    In addition to the record high superconducting transition temperature (T{sub c}), high temperature cuprate superconductors are characterized by their unusual superconducting properties below T{sub c}, and anomalous normal state properties above T{sub c}. In the superconducting state, although it has long been realized that superconductivity still involves Cooper pairs, as in the traditional BCS theory, the experimentally determined d-wave pairing is different from the usual s-wave pairing found in conventional superconductors. The identification of the pairing mechanism in cuprate superconductors remains an outstanding issue. The normal state properties, particularly in the underdoped region, have been found to be at odd with conventional metals which is usually described by Fermi liquid theory; instead, the normal state at optimal doping fits better with the marginal Fermi liquid phenomenology. Most notable is the observation of the pseudogap state in the underdoped region above T{sub c}. As in other strongly correlated electrons systems, these unusual properties stem from the interplay between electronic, magnetic, lattice and orbital degrees of freedom. Understanding the microscopic process involved in these materials and the interaction of electrons with other entities is essential to understand the mechanism of high temperature superconductivity. Since the discovery of high-T{sub c} superconductivity in cuprates, angle-resolved photoemission spectroscopy (ARPES) has provided key experimental insights in revealing the electronic structure of high temperature superconductors. These include, among others, the earliest identification of dispersion and a large Fermi surface, an anisotropic superconducting gap suggestive of a d-wave order parameter, and an observation of the pseudogap in underdoped samples. In the mean time, this technique itself has experienced a dramatic improvement in its energy and momentum resolutions, leading to a series of new discoveries not

  9. Angle-Resolved Photoemission Spectroscopy on Electronic Structure and Electron-Phonon Coupling in Cuprate Superconductors

    International Nuclear Information System (INIS)

    Zhou, X.J.

    2010-01-01

    In addition to the record high superconducting transition temperature (T c ), high temperature cuprate superconductors are characterized by their unusual superconducting properties below T c , and anomalous normal state properties above T c . In the superconducting state, although it has long been realized that superconductivity still involves Cooper pairs, as in the traditional BCS theory, the experimentally determined d-wave pairing is different from the usual s-wave pairing found in conventional superconductors. The identification of the pairing mechanism in cuprate superconductors remains an outstanding issue. The normal state properties, particularly in the underdoped region, have been found to be at odd with conventional metals which is usually described by Fermi liquid theory; instead, the normal state at optimal doping fits better with the marginal Fermi liquid phenomenology. Most notable is the observation of the pseudogap state in the underdoped region above T c . As in other strongly correlated electrons systems, these unusual properties stem from the interplay between electronic, magnetic, lattice and orbital degrees of freedom. Understanding the microscopic process involved in these materials and the interaction of electrons with other entities is essential to understand the mechanism of high temperature superconductivity. Since the discovery of high-T c superconductivity in cuprates, angle-resolved photoemission spectroscopy (ARPES) has provided key experimental insights in revealing the electronic structure of high temperature superconductors. These include, among others, the earliest identification of dispersion and a large Fermi surface, an anisotropic superconducting gap suggestive of a d-wave order parameter, and an observation of the pseudogap in underdoped samples. In the mean time, this technique itself has experienced a dramatic improvement in its energy and momentum resolutions, leading to a series of new discoveries not thought possible

  10. 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

  11. Thermocapillary droplet actuation on structured solid surfaces

    Science.gov (United States)

    Karapetsas, George; Chamakos, Nikolaos T.; Papathanasiou, Athanasios G.

    2017-11-01

    The present work investigates, through 2D and 3D finite element simulations, the thermocapillary-driven flow inside a droplet which resides on a non-uniformly heated patterned surface. We employ a recently proposed sharp-interface scheme capable of efficiently modelling the flow over complicate surfaces and consider a wide range of substrate wettabilities, i.e. from hydrophilic to super-hydrophobic surfaces. Our simulations indicate that due to the presence of the solid structures and the induced effect of contact angle hysteresis, inherently predicted by our model, a critical thermal gradient arises beyond which droplet migration is possible, in line with previous experimental observations. The migration velocity as well as the direction of motion depends on the combined action of the net mechanical force along the contact line and the thermocapillary induced flow at the liquid-air interface. We also show that through a proper control and design of the substrate wettability, the contact angle hysteresis and the induced flow field it is possible to manipulate the droplet dynamics, e.g. controlling its motion along a predefined track or entrapping by a wetting defect a droplet based on its size as well as providing appropriate conditions for enhanced mixing inside the droplet. Funding from the European Research Council under the Europeans Community's Seventh Framework Programme (FP7/2007-2013)/ERC Grant agreement no. [240710] is acknowledged.

  12. Electronic structure and chemical properties of superheavy elements

    Energy Technology Data Exchange (ETDEWEB)

    Pershina, V [Gesellschaft fuer Schwerionenforschung (GSI), Helmholtzzentrum fuer Schwerionenforschung Gmbh (Germany)

    2009-12-31

    Relativistic electronic structure calculations of superheavy elements (Z>=104) are analyzed. Preference is given to those related to experimental research. The role of relativistic effects is discussed.

  13. Correlation properties of surface and percolation transfer of electrons

    International Nuclear Information System (INIS)

    Bakunin, O.G.

    2002-01-01

    In this work was received equation, connecting correlatively properties of surface with electrons distribution function. Usually for equilibrium is necessary a large number of collisions. Collisions are 'destroying' correlations. In case rare collisions large importance have correlations and 'memory' effects. Non-Markov's character of emitting particles by surface lead to strongly nonequilibrium condition of 'gas'. Here kinetic equation of diffusive form does not apply. Classical kinetic equation are described only conditions near to equilibrium. This work offers to use ideas anomal diffusion in phase-space. The correlation properties of surface describe by correlations of velocities of emitting electrons: B(t). We offer to use functional equation for probability collision instead of kinetic equation: ∫ 0 ν 0 W noncoll F(ν) dv = 1 - B(t). This functional allow to consider 'memory' effects. It is important for consideration of electrons and clusters near surfaces. Distribution function become direct connected with correlations. In classical Kubo-Mory theory of transfer is necessary to get nondivergences integral: D ∝ ∫ 0 ∞ B(t). In considering case we can use even 'power function'. It was used 'slow' correlation function as Kohlraush in calculations. The information about kinetics and correlations properties are containing in one functional equation. It was received solution of this equation in form Levy function: F(ν) ∝ 1/ν α exp(-1/ν). The solution of this form can not be get with help asymptotic methods of kinetic theory. Asymptotics of solution have scale-invariant character F(V) ∝ 1/V α . This indicate on fractal properties phase-space. (author)

  14. Ferromagnetism and temperature-dependent electronic structure in metallic films

    International Nuclear Information System (INIS)

    Herrmann, T.

    1999-01-01

    In this work the influence of the reduced translational symmetry on the magnetic properties of thin itinerant-electron films and surfaces is investigated within the strongly correlated Hubbard model. Firstly, the possibility of spontaneous ferromagnetism in the Hubbard model is discussed for the case of systems with full translational symmetry. Different approximation schemes for the solution of the many-body problem of the Hubbard model are introduced and discussed in detail. It is found that it is vital for a reasonable description of spontaneous ferromagnetism to be consistent with exact results concerning the general shape of the single-electron spectral density in the limit of strong Coulomb interaction between the electrons. The temperature dependence of the ferromagnetic solutions is discussed in detail by use of the magnetization curves as well as the spin-dependent quasi particle spectrum. For the investigation of thin films and surfaces the approximation schemes for the bulk system have to be generalized to deal with the reduced translational symmetry. The magnetic behavior of thin Hubbard films is investigated by use of the layer dependent magnetization as a function of temperature as well as the thickness of the film. The Curie-temperature is calculated as a function of the film thickness. Further, the magnetic stability at the surface is discussed in detail. Here it is found that for strong Coulomb interaction the magnetic stability at finite temperatures is reduced at the surface compared to the inner layers. This observation clearly contradicts the well-known Stoner picture of band magnetism and can be explained in terms of general arguments which are based on exact results in the limit of strong Coulomb interaction. The magnetic behavior of the Hubbard films can be analyzed in detail by inspecting the local quasi particle density of states as well as the wave vector dependent spectral density. The electronic structure is found to be strongly spin

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

    Directory of Open Access Journals (Sweden)

    N. Xu

    2013-01-01

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

  16. Chemistry of SOFC Cathode Surfaces: Fundamental Investigation and Tailoring of Electronic Behavior

    Energy Technology Data Exchange (ETDEWEB)

    Yildiz, Bilge; Heski, Clemens

    2013-08-31

    1) Electron tunneling characteristics on La0.7Sr0.3MnO3 (LSM) thin-film surfaces were studied up to 580oC in 10-3mbar oxygen pressure, using scanning tunneling microscopy/ spectroscopy (STM/STS). A threshold-like drop in the tunneling current was observed at positive bias in STS, which is interpreted as a unique indicator for the activation polarization in cation oxygen bonding on LSM cathodes. Sr-enrichment was found on the surface at high temperature using Auger electron spectroscopy, and was accompanied by a decrease in tunneling conductance in STS. This suggests that Sr-terminated surfaces are less active for electron transfer in oxygen reduction compared to Mn-terminated surfaces on LSM. 2) Effects of strain on the surface cation chemistry and the electronic structure are important to understand and control for attaining fast oxygen reduction kinetics on transition metal oxides. Here, we demonstrate and mechanistically interpret the strain coupling to Sr segregation, oxygen vacancy formation, and electronic structure on the surface of La0.7Sr0.3MnO3 (LSM) thin films as a model system. Our experimental results from x-ray photoelectron spectroscopy and scanning tunneling spectroscopy are discussed in light of our first principles-based calculations. A stronger Sr enrichment tendency and a more facile oxygen vacancy formation prevail for the tensile strained LSM surface. The electronic structure of the tensile strained LSM surface exhibits a larger band gap at room temperature, however, a higher tunneling conductance near the Fermi level than the compressively strained LSM at elevated temperatures in oxygen. Our findings suggest lattice strain as a key parameter to tune the reactivity of perovskite transition metal oxides with oxygen in solid oxide fuel cell cathodes. 3) Cation segregation on perovskite oxide surfaces affects vastly the oxygen reduction activity and stability of solid oxide fuel cell (SOFC) cathodes. A unified theory that explains the physical

  17. The crystal structure of a coxsackievirus B3-RD variant and a refined 9-angstrom cryo-electron microscopy reconstruction of the virus complexed with decay-accelerating factor (DAF) provide a new footprint of DAF on the virus surface.

    Science.gov (United States)

    Yoder, Joshua D; Cifuente, Javier O; Pan, Jieyan; Bergelson, Jeffrey M; Hafenstein, Susan

    2012-12-01

    The coxsackievirus-adenovirus receptor (CAR) and decay-accelerating factor (DAF) have been identified as cellular receptors for coxsackievirus B3 (CVB3). The first described DAF-binding isolate was obtained during passage of the prototype strain, Nancy, on rhabdomyosarcoma (RD) cells, which express DAF but very little CAR. Here, the structure of the resulting variant, CVB3-RD, has been solved by X-ray crystallography to 2.74 Å, and a cryo-electron microscopy reconstruction of CVB3-RD complexed with DAF has been refined to 9.0 Å. This new high-resolution structure permits us to correct an error in our previous view of DAF-virus interactions, providing a new footprint of DAF that bridges two adjacent protomers. The contact sites between the virus and DAF clearly encompass CVB3-RD residues recently shown to be required for binding to DAF; these residues interact with DAF short consensus repeat 2 (SCR2), which is known to be essential for virus binding. Based on the new structure, the mode of the DAF interaction with CVB3 differs significantly from the mode reported previously for DAF binding to echoviruses.

  18. Specific surface area evaluation method by using scanning electron microscopy

    International Nuclear Information System (INIS)

    Petrescu, Camelia; Petrescu, Cristian; Axinte, Adrian

    2000-01-01

    Ceramics are among the most interesting materials for a large category of applications, including both industry and health. Among the characteristic of the ceramic materials, the specific surface area is often difficult to evaluate.The paper presents a method of evaluation for the specific surface area of two ceramic powders by means of scanning electron microscopy measurements and an original method of computing the specific surface area.Cumulative curves are used to calculate the specific surface area under assumption that the values of particles diameters follow a normal logarithmic distribution. For two powder types, X7R and NPO the results are the following: - for the density ρ (g/cm 2 ), 5.5 and 6.0, respectively; - for the average diameter D bar (μm), 0.51 and 0.53, respectively; - for σ, 1.465 and 1.385, respectively; - for specific surface area (m 2 /g), 1.248 and 1.330, respectively. The obtained results are in good agreement with the values measured by conventional methods. (authors)

  19. Electronic structure imperfections and chemical bonding at graphene interfaces

    Science.gov (United States)

    Schultz, Brian Joseph

    nanomaterial with lateral dimensions in the hundreds of microns if not larger, with a corresponding atomic vertical thickness poses significant difficulties. Graphene's unique structure is dominated by surface area or potentially hybridized interfaces; consequently, the true realization of this remarkable nanomaterial in device constructs relies on engineering graphene interfaces at the surface in order to controllably mold the electronic structure. Near-edge X-ray absorption fine-structure (NEXAFS) spectroscopy and the transmission mode analogue scanning transmission X-ray microscopy (STXM) are particularly useful tools to study the unoccupied states of graphene and graphene interfaces. In addition, polarized NEXAFS and STXM studies provide information on surface orientation, bond sterics, and the extent of substrate alignment before and after interfacial hybridization. The work presented in this dissertation is fundamentally informed by NEXAFS and STXM measurements on graphene/metal, graphene/dielectric, and graphene/organic interfaces. We start with a general review of the electronic structure of freestanding graphene and graphene interfaces in Chapter 1. In Chapter 2, we investigate freestanding single-layer graphene via STXM and NEXAFS demonstrating that electronic structure heterogeneities from synthesis and processing are ubiquitous in 2-dimensional graphene. We show the mapping of discrete charge transfer regions as a result of doped impurities that decorate the surfaces of graphene and that transfer processing imparts local electronic corrugations or ripples. In corroboration with density functional theory, definitive assignments to the spectral features, global steric orientations of the localized domains, and quantitative charge transfer schemes are evidenced. In the following chapters, we deliberately (Chapter 3) incorporate substitutional nitrogen into reduced graphene oxide to induce C--N charge redistribution and improve global conductivity, (Chapter 4

  20. Electronic structure of shandite Co3Sn2S2

    Science.gov (United States)

    Dedkov, Y. S.; Holder, M.; Molodtsov, S. L.; Rosner, H.

    2008-03-01

    The electronic structure of shandite Co3Sn2S2 was determined by photoelectron spectroscopy and compared with ab initio band structure calculations. Presented results give evidence that this compound has half-metallic ferromagnetic properties.