Carbon monoxide, CO(g), by high-resolution near-ambient-pressure x-ray photoelectron spectroscopy
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catalysis (heterogeneous), mesostructured material↗
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Protein Data Bank: A Comprehensive Review of 3D Structure Holdings and Worldwide Utilization by Researchers, Educators, and Students
The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), funded by the United States National Science Foundation, National Institutes of Health, and Department of Energy, supports structural biologists and Protein Data Bank (PDB) data users around the world. The RCSB PDB, a founding member of the Worldwide Protein Data Bank (wwPDB) partnership, serves as the US data center for the global PDB archive housing experimentally-determined three-dimensional (3D) structure data for biological macromolecules. As the wwPDB-designated Archive Keeper, RCSB PDB is also responsible for the security of PDB data and weekly update of the archive. RCSB PDB serves tens of thousands of data depositors (using macromolecular crystallography, nuclear magnetic resonance spectroscopy, electron microscopy, and micro-electron diffraction) annually working on all permanently inhabited continents. RCSB PDB makes PDB data available from its research-focused web portal at no charge and without usage restrictions to many millions of PDB data consumers around the globe. It also provides educators, students, and the general public with an introduction to the PDB and related training materials through its outreach and education-focused web portal. This review article describes growth of the PDB, examines evolution of experimental methods for structure determination viewed through the lens of the PDB archive, and provides a detailed accounting of PDB archival holdings and their utilization by researchers, educators, and students worldwide.
59 BASIC BIOLOGICAL SCIENCES↗
A new technique for Auger analysis of surface species subject to electron-induced desorption
A method is presented to observe surface species subject to electron-induced desorption by Auger electron spectroscopy. The surface to be examined is moved under the electron beam at constant velocity, establishing a time independent condition and eliminating the time response of the electron spectrometer as a limiting factor. The dependence of the Auger signal on the surface velocity, incident electron current, beam diameter, and desorption cross section are analyzed. The method is illustrated by the Auger analysis of PTFE, in which the fluorine is removed by electron induced desorption.
Pepper, S. V.↗
A new technique for Auger analysis of surface species subject to electron-induced desorption.
A method is presented to observe surface species subject to electron-induced desorption by Auger electron spectroscopy. The surface to be examined is moved under the electron beam at constant velocity, establishing a time-independent condition and eliminating the time response of the electron spectrometer as a limiting factor. The dependence of the Auger signal on the sample velocity, incident electron current, beam diameter, and desorption cross section is analyzed. It is shown that it is advantageous to analyze the moving sample with a high beam current, in contrast to the usual practice of using a low beam current to minimize desorption from a stationary sample. The method is illustrated by the analysis of a friction transfer film of PTFE, in which the fluorine is removed by electron-induced desorption. The method is relevant to surface studies in the field of lubrication and catalysis.
Pepper, S. V.↗
Exoelectron emission from a clean, annealed magnesium single crystal during oxygen adsorption
Exoelectron emission was observed from a clean, annealed Mg (0001) surface during oxygen and chlorine adsorption at pressures of 6.5x10 0.00001- N/sq m and lower. the studies were performed in an ultrahigh vacuum system. The crystals were cleaned by argon ion bombardment and annealed at 300 C. Auger electron spectroscopy was used to verify surface cleanliness, and low energy electron diffraction was used to verify that the surface was annealed. The emission was found to be oxygen arrival rate dependent. Two peaks were observed in the electron emission with exposure. Evidence is presented that the formation of the second peak corresponds to oxidation of the Mg surface. No emission was observed from clean aluminum during adsorption. Results verify that electron emission occurs from a strain free surface simply upon adsorption of oxygen. A qualitative explanation for the mechanisms of emission in terms of chemical effects is presented.
Ferrante, J.↗
Nanotubes from the Misfit Layered Compound (SmS) 1.19 TaS 2 : Atomic Structure, Charge Transfer, and Electrical Properties
Misfit layered compounds (MLCs) MX-TX 2 , where M, T = metal atoms and X = S, Se, or Te, and their nanotubes are of significant interest due to their rich chemistry and unique quasi-1D structure. In particular, LnX-TX 2 (Ln = rare-earth atom) constitute a relatively large family of MLCs, from which nanotubes have been synthesized. The properties of MLCs can be tuned by the chemical and structural interplay between LnX and TX 2 sublayers and alloying of each of the Ln, T, and X elements. In order to engineer them to gain desirable performance, a detailed understanding of their complex structure is indispensable. MLC nanotubes are a relative newcomer and offer new opportunities. In particular, like WS 2 nanotubes before, the confinement of the free carriers in these quasi-1D nanostructures and their chiral nature offer intriguing physical behavior. High-resolution transmission electron microscopy in conjunction with a focused ion beam are engaged to study SmS-TaS 2 nanotubes and their cross-sections at the atomic scale. The atomic resolution images distinctly reveal that Ta is in trigonal prismatic coordination with S atoms in a hexagonal structure. Furthermore, the position of the sulfur atoms in both the SmS and the TaS 2 sublattices is revealed. X-ray photoelectron spectroscopy, electron energy loss spectroscopy, and X-ray absorption spectroscopy are carried out. These analyses conclude that charge transfer from the Sm to the Ta atoms leads to filling of the Ta 5d z 2 level, which is confirmed by density functional theory (DFT) calculations. Transport measurements show that the nanotubes are semimetallic with resistivities in the range of 10 –4 Ω·cm at room temperature, and magnetic susceptibility measurements show a superconducting transition at 4 K.
36 MATERIALS SCIENCE↗
Mechanistic Insights into Visible-Light-Induced ATRA Reactions Powered by the Symbiotic Relationship between Cu(II)/Cu(I) Phenanthroline Complexes
As photoredox catalysis continues to yield promising chemical transformations, there is an increased need to understand how specific photocatalysts function to improve reaction efficiencies while expanding their scope. Copper-phenanthroline-based photocatalysts such as Cu II (dap)Cl 2 (dap = 2,9-di(p-anisyl)-1,10-phenanthroline) and [Cu I (dap) 2 ]Cl were both found to be equally capable of olefin activation through electrophilic atom transfer radical addition (ATRA) reactions. Although these molecular catalysts have proven successful, many intermediates suggested in the proposed catalytic cycles have never been detected. One undetermined aspect in this chemistry is related to how one equivalent of Cu II (dap)Cl 2 generates half of an equivalent of [Cu I (dap) 2 ] + during the photocatalytic sequence. To this end, we initially used more synthetically accessible model systems, namely, [Cu I (dpp) 2 ]Cl and Cu II (dpp)Cl 2 (dpp = 2,9-diphenyl-1,10-phenanthroline), to glean detailed mechanistic insights into this unusual symbiotic relationship. We directly detected several intermediates involved in the ATRA photocatalytic cycle using these model chromophores in conjunction with electronic spectroscopy, infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI) mass spectrometry, electronic structure calculations, EPR spin-trap experiments, and 1 H NMR spectroscopy. We found that the unique ligand lability and coordinating properties of acetonitrile enable both the in situ oxidation of [Cu I (dpp) 2 ] + by tosyl chloride into Cu II (dpp)Cl 2 and the visible-light-induced homolysis of the Cu II –Cl bond, which initiates the conversion to the Cu I species [Cu I (dpp) 2 ][Cu I Cl 2 ]. Here, the combined findings from the present study of the catalytic cycle demonstrate that the symbiotic relationship between Cu II (dpp)Cl 2 and [Cu I (dpp) 2 ] + , as well as between Cu II (dap)Cl 2 and [Cu I (dap) 2 ] + , is the critical factor enabling the ATRA photoreaction by departing from either photocatalyst.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Exoelectron emission from a clean, annealed magnesium single crystal during oxygen adsorption
Exoelectron emission has been observed from a clean, annealed Mg (0001) surface during oxygen and chlorine adsorption at pressures of 0.000065 N/sq m and lower. The studies were performed in an ultrahigh vacuum system. The crystals were cleaned by argon-ion bombardment and annealed at 300 C. Auger electron spectroscopy was used to verify surface cleanliness, and low-energy electron diffraction was used to verify that the surface was annealed. The emission was found to be dependent on oxygen arrival rate. Two peaks were observed in the electron emission with exposure. Evidence is presented that the formation of the second peak corresponds to oxidation of the Mg surface. The results verify that electron emission occurs from a strain-free surface simply upon adsorption of oxygen. A qualitative explanation for the mechanisms of emission in terms of chemical effects is presented.
Ferrante, J.↗
Grain-boundary phases in hot-pressed silicon nitride containing Y2O3 and CeO2 additives
Auger electron spectroscopy in conjunction with X-ray powder diffraction and scanning electron microscopy is used to analyze the grain-boundary phases of Y2O3- and CeO2-doped Si3N4 hot-pressed materials in order to demonstrate that the additives concentrate predominantly in the grain boundaries of Si3N4 in the form of various oxynitride phases. A high oxygen content observed in sample fracture surfaces was found to be consistent with the existence of an oxygen-enriched phase in the grain boundaries. The presence of yttrium and cerium in the fracture surfaces and an overall increase in the O/N ratio imply that the additive oxides are predominantly concentrated in the intergranular phases.
Guha, J. P.↗
Auger spectroscopy analysis in adhesion, friction and wear studies
The paper reviews the current use of Auger electron spectroscopy in adhesion, friction, wear and lubrication studies. Conventional Auger spectroscopy is adopted to complement LEED studies of the adhesion of metal single crystals. In addition, Auger cylindrical mirror analysis is applied to the study of changes in surface chemistry during dynamic friction and wear experiments on polycrystalline metals and alloys. Important conclusions are that (1) segregation of alloying elements to the surface of metals can alter adhesion behavior; (2) hydrocarbons are adsorbed readily to clean iron surfaces at 23 C; (3) transfer from one surface to another for dissimilar materials in contact can be followed in sliding or rubbing friction studies; and (4) the friction process can enhance surface activity for metals with hydrocarbons.
Buckley, D. H.↗
Discovering invariant spatial features in electron energy loss spectroscopy images on the mesoscopic and atomic levels
Over the last two decades, Electron Energy Loss Spectroscopy (EELS) imaging with a scanning transmission electron microscope has emerged as a technique of choice for visualizing complex chemical, electronic, plasmonic, and phononic phenomena in complex materials and structures. The availability of the EELS data necessitates the development of methods to analyze multidimensional data sets with complex spatial and energy structures. Traditionally, the analysis of these data sets has been based on analysis of individual spectra, one at a time, whereas the spatial structure and correlations between individual spatial pixels containing the relevant information of the physics of underpinning processes have generally been ignored and analyzed only via the visualization as 2D maps. Here, we develop a machine learning-based approach and workflows for the analysis of spatial structures in 3D EELS data sets using a combination of dimensionality reduction and multichannel rotationally invariant variational autoencoders. This approach is illustrated for the analysis of both the plasmonic phenomena in a system of nanowires and in the core excitations in functional oxides using low loss and core-loss EELS, respectively. The code developed in this manuscript is open sourced and freely available and provided as a Jupyter notebook for the interested reader.
36 MATERIALS SCIENCE↗
Honeycomb-Lattice Mott Insulator on Tantalum Disulphide
Effects of electron many-body interactions amplify in an electronic system with a narrow bandwidth opening a way to exotic physics. A narrow band in a two-dimensional (2D) honeycomb lattice is particularly intriguing as combined with Dirac bands and topological properties but the material realization of a strongly interacting honeycomb lattice described by the Kane-Mele-Hubbard model has not been identified. Here we report a novel approach to realize a 2D honeycomb-lattice narrow-band system with strongly interacting 5$\textit{d}$ electrons. Iin this work, we engineer a well-known triangular lattice 2D Mott insulator 1$\textit{T}$ – TaS 2 into a honeycomb lattice utilizing an adsorbate superstructure. Potassium (K) adatoms at an optimum coverage deplete one-third of the unpaired $\textit{d}$ electrons and the remaining electrons form a honeycomb lattice with a very small hopping. Ab initio calculations show extremely narrow $Z_2$ topological bands mimicking the Kane-Mele model. Electron spectroscopy detects an order of magnitude bigger charge gap confirming the substantial electron correlation as confirmed by dynamical mean field theory. It could be the first artificial Mott insulator with a finite spin Chern number.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Mechanisms of devitrification of grain boundary glassy phases in Si3N4 materials
Changes in the grain boundary (g.b.) phases of Si3N4 are analyzed, the effects of composition and thermal history on devitrification of the g.b. phases are determined, devitrification of the g.b. phases of Si3N are related to mechanical behavior and oxidation sensitivity of the material. The phase relationships that occur within the grain boundaries of Si3N4 containing various densification aids are reviewed. Comparisons of the effects of MgO, Y2O3, CeO2, and Y2O3 + AL2O3 are made in terms of the phase equilibria of the Si3N4 + SiO2 + additive compositional system. Two new equilibrium phase diagrams for the Si3N4-SiO2 and Y2O3 and Si3N4-SiO2-Ce2O3 systems are preented. The effects of Y2O3 vs CeO2 densification aids on the fracture surfaces of Si3N4 are compared. Auger electron spectroscopy shows that both oxides are concentrated within the fracture surface. Scanning electron microscopy shows evidence that Si3N4 with CeO2 formed an intergranular structure of fine grained oxynitride reaction products, as predicted by phase quilibria, whereas the Y2O3 containing sample shows evidence of an intergranular glassy phase.
Hench, L. L.↗
Probing free carrier plasmons in doped semiconductors using spatially resolved electron energy loss spectroscopy
We report spatially resolved measurements of free carrier collective excitations in a doped semiconductor. Using ~10 meV resolution electron energy loss spectroscopy (EELS) in an electron microscope with Å spatial resolution, we identify both surface and bulk carrier plasmons at infrared energies in a freestanding film of indium tin oxide (ITO). The interference patterns of long wavelength propagating surface carrier plasmons are revealed using spatially resolved EELS, from which we extract a dispersion relation. We further show that the energies of these plasmons vary near the surfaces and grain boundaries of the film due to band bending. Modeling based on dielectric theory agrees very well with experimental results. Finally, carrier plasmons in amorphous and crystalline ITO films are compared. These results should also be helpful for understanding the free carrier plasmons in other doped semiconductors in nanoscale volumes.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Compositional analysis of silicon
The use of surface analysis methods in the detection and evaluation of elemental and impurity species in Si is presented. Examples are provided from polycrystalline Si and high-efficiency MINP cells. Auger electron spectroscopy and secondary ion mass spectrometry are used to complement microelectrical data obtained by electron-beam induced-current measurements. A new method is discussed which utilizes the volume indexing of digital secondary ion mass spectroscopy signals, providing compositional information and impurity maps on internal materials/device interfaces.
Kazmerski, L. L.↗
Application of Electron Paramagnetic Resonance Spectroscopy to the Study of Surface Defects and Adsorbed Molecules
Electron paramagnetic resonance spectroscopy applied to study of carbon dioxide and oxygen adsorption on magnesium oxide powder
FLAW↗
Tunneling noise and defects in exfoliated hexagonal boron nitride
Hexagonal boron nitride (hBN) has become a mainstay as an insulating barrier in stackable nanoelectronics because of its large bandgap and chemical stability. At mono- and bilayer thicknesses, hBN can function as a tunnel barrier for electronic spectroscopy measurements. Noise spectroscopy is of particular interest, as noise can be a sensitive probe for electronic correlations not detectable by first-moment current measurements. In addition to the expected Johnson-Nyquist thermal noise and nonequilibrium shot noise, low frequency (<100 kHz) noise measurements in Au/hBN/Au tunneling structures as a function of temperature and bias reveal the presence of thermally excited dynamic defects, as manifested through a flicker noise contribution at high bias that freezes out as temperature is decreased. In contrast, broad-band high frequency (~250MHz – 580MHz) measurements on the same device show shot noise with no flicker noise contribution. The presence of the flicker noise through multiple fabrication approaches and processing treatments suggests that the fluctuators are in the hBN layer itself. Device-to-device variation and the approximate 1/ f dependence of the flicker noise constrain the fluctuator density to on the order of a few per square micron.
36 MATERIALS SCIENCE↗
Scanning Tunneling Microscopy methods for spectroscopic imaging of subsurface interfaces
A new method for spatially-resolved, spectroscopic investigation of subsurface interface structure has been developed. The method, Ballistic Electron Emission Microscopy (BEEM), is based on Scanning Tunneling Microscopy (STM) techniques. BEEM combines STM vacuum tunneling with unique ballistic electron spectroscopy capabilities. BEEM enables, for the first time, direct imaging of subsurface interface electronic properties with nanometer spatial resolution. STM topographic images of surface structure and BEEM images of subsurface properties are obtained simultaneously. BEEM capabilities are demonstrated by investigation of important metal-semiconductor interfaces.
Bell, L. D.↗